LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 Created orthogonal box = (0 0 0) to (6.48155 3.74212 177.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.64206 7.48424 9.16629 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -8.036813 -8.036813 296.41023 -22.777105 -22.777105 934.7849 -8.036813 0 100 -8.1725937 -8.1725937 2.0727408 8.3431925 -0.80526099 -1.3197092 -8.1725937 0 200 -8.1742091 -8.1742091 5.3044286 14.012315 -1.33886 3.2398311 -8.1742091 0 300 -8.1746087 -8.1746087 -0.33305405 0.3124457 -1.832177 0.52056918 -8.1746087 0 400 -8.1747245 -8.1747245 0.27088357 0.037667373 0.3474302 0.42755314 -8.1747245 0 500 -8.1747271 -8.1747271 0.027620746 -0.55559318 0.21460132 0.4238541 -8.1747271 0 600 -8.1747296 -8.1747296 -0.099920276 -0.21551261 0.090519694 -0.17476791 -8.1747296 0 700 -8.1747299 -8.1747299 0.049402258 0.02573514 0.14946957 -0.026997936 -8.1747299 0 800 -8.1747965 -8.1747965 -4.6062924 -4.541533 -3.6722028 -5.6051413 -8.1747965 0 900 -8.1965727 -8.1965727 -7.6280459 -12.235523 3.2195701 -13.868185 -8.1965727 0 1000 -8.200841 -8.200841 4.7276689 8.1283716 5.4587613 0.59587379 -8.200841 0 1100 -8.2026174 -8.2026174 5.2252184 23.117716 2.5749 -10.016961 -8.2026174 0 1200 -8.2049737 -8.2049737 5.4442249 3.3146659 4.5349058 8.4831031 -8.2049737 0 1300 -8.205412 -8.205412 -0.55330085 -0.15607064 -2.1895814 0.68574947 -8.205412 0 1400 -8.2057662 -8.2057662 0.74815476 2.1905204 0.31934042 -0.26539656 -8.2057662 0 1500 -8.205937 -8.205937 -0.39165636 -1.1121017 -0.99800869 0.93514136 -8.205937 0 1600 -8.2060321 -8.2060321 0.94813929 2.6406528 1.6192532 -1.4154882 -8.2060321 0 1700 -8.206052 -8.206052 -0.64698723 0.54481825 -0.90971107 -1.5760689 -8.206052 0 1800 -8.2060932 -8.2060932 -0.16917292 -0.23116431 -0.61798879 0.34163433 -8.2060932 0 1900 -8.2061285 -8.2061285 -3.0433142 -2.138655 -2.0938305 -4.8974572 -8.2061285 0 2000 -8.2061434 -8.2061434 0.12668477 -0.34663599 0.48476846 0.24192185 -8.2061434 0 2100 -8.2061503 -8.2061503 -0.071550981 1.0781896 -0.67356893 -0.61927365 -8.2061503 0 2200 -8.2061584 -8.2061584 0.043318922 0.23522759 -0.12539327 0.020122448 -8.2061584 0 2300 -8.2061724 -8.2061724 0.11016459 0.1001093 0.023015549 0.20736894 -8.2061724 0 2400 -8.2061728 -8.2061728 -0.014499595 0.057101774 -0.095910167 -0.0046903919 -8.2061728 0 2500 -8.2061729 -8.2061729 -0.011301361 -0.019964949 0.014297127 -0.02823626 -8.2061729 0 2600 -8.2061731 -8.2061731 0.019019409 0.026299964 0.012855513 0.017902751 -8.2061731 0 2700 -8.2061731 -8.2061731 0.003884576 0.0080299959 -0.0093521235 0.012975856 -8.2061731 0 2800 -8.2061731 -8.2061731 -0.0031231974 -0.0037679295 -0.0034144693 -0.0021871934 -8.2061731 0 2900 -8.2061732 -8.2061732 0.0025887504 0.0052271255 0.00070939422 0.0018297313 -8.2061732 0 3000 -8.2061732 -8.2061732 0.0022948412 0.002693853 0.0011456018 0.0030450689 -8.2061732 0 3100 -8.2061732 -8.2061732 -0.00062699647 -0.0014556986 -0.00080927188 0.00038398106 -8.2061732 0 3173 -8.2061732 -8.2061732 1.2821071e-06 7.8155721e-06 -2.9453895e-06 -1.0238612e-06 -8.2061732 0 Loop time of 52.3911 on 1 procs for 3173 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 = -8.03681303747 -8.20617315385 -8.20617315385 Force two-norm initial, final = 2.64014 3.1243e-07 Force max component initial, final = 2.50783 6.01646e-08 Final line search alpha, max atom move = 0.5 3.00823e-08 Iterations, force evaluations = 3173 6330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.564 | 47.564 | 47.564 | 0.0 | 90.79 Neigh | 2.2343 | 2.2343 | 2.2343 | 0.0 | 4.26 Comm | 0.87149 | 0.87149 | 0.87149 | 0.0 | 1.66 Output | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.721 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3446 ave 3446 max 3446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14851 ave 14851 max 14851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14851 Ave neighs/atom = 128.026 Neighbor list builds = 556 Dangerous builds = 340 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -8.0349545 -8.0349545 296.99315 61.427657 -104.02208 933.57387 -8.0349545 0 3200 -8.1641612 -8.1641612 7.3091649 12.258027 3.3450341 6.3244337 -8.1641612 0 3300 -8.1707397 -8.1707397 13.566302 10.101734 22.235732 8.3614392 -8.1707397 0 3400 -8.172568 -8.172568 3.2407105 5.7045512 1.2892403 2.72834 -8.172568 0 3500 -8.1942499 -8.1942499 -9.0597056 -3.3665471 -24.93563 1.1230602 -8.1942499 0 3600 -8.2017988 -8.2017988 -1.5316934 -13.969231 -3.0754028 12.449554 -8.2017988 0 3700 -8.2044063 -8.2044063 1.0913062 7.5459248 -7.9422156 3.6702093 -8.2044063 0 3800 -8.2056327 -8.2056327 -9.7845572 3.4700236 -9.9495638 -22.874131 -8.2056327 0 3900 -8.2063124 -8.2063124 -0.95562535 -1.1815545 -0.1942695 -1.491052 -8.2063124 0 4000 -8.207699 -8.207699 -0.15647811 0.91670064 -2.261539 0.87540408 -8.207699 0 4100 -8.2078471 -8.2078471 -1.2927207 -3.0482465 -0.51584645 -0.31406923 -8.2078471 0 4200 -8.2080707 -8.2080707 0.29584823 0.82406358 0.53999244 -0.47651132 -8.2080707 0 4300 -8.2080921 -8.2080921 0.66226335 0.5590435 1.1181636 0.30958297 -8.2080921 0 4400 -8.2081036 -8.2081036 -0.34533707 -0.47935564 -1.0810668 0.52441122 -8.2081036 0 4500 -8.2081122 -8.2081122 -0.47399238 -0.12800561 -0.042217002 -1.2517545 -8.2081122 0 4600 -8.2081158 -8.2081158 -0.20617339 -0.71678891 -0.83043455 0.92870329 -8.2081158 0 4700 -8.2081208 -8.2081208 -0.42039037 -0.24845849 -0.20608312 -0.80662951 -8.2081208 0 4800 -8.2081214 -8.2081214 0.096545018 0.090375414 0.087258799 0.11200084 -8.2081214 0 4900 -8.2081215 -8.2081215 -0.066719778 -0.11415611 -0.12113402 0.035130799 -8.2081215 0 5000 -8.2081216 -8.2081216 0.012491402 0.053024345 -0.0057983182 -0.0097518212 -8.2081216 0 5100 -8.2081217 -8.2081217 -0.0034906721 0.031007268 0.0049626783 -0.046441963 -8.2081217 0 5200 -8.2081218 -8.2081218 -0.009473511 -0.0081734988 -0.010711293 -0.0095357416 -8.2081218 0 5300 -8.2081218 -8.2081218 0.0058000503 -0.0032176718 0.013233724 0.0073840982 -8.2081218 0 5400 -8.2081218 -8.2081218 0.00078789393 -0.000261314 0.0029154025 -0.00029040668 -8.2081218 0 5500 -8.2081218 -8.2081218 0.00013493625 0.00034195208 9.9938697e-06 5.2862796e-05 -8.2081218 0 5600 -8.2081218 -8.2081218 7.9057383e-05 0.00020298981 -6.7639195e-05 0.00010182153 -8.2081218 0 5634 -8.2081218 -8.2081218 -4.6283906e-08 -4.1117192e-08 -6.780792e-08 -2.9926606e-08 -8.2081218 0 Loop time of 41.2489 on 1 procs for 2461 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 = -8.03495452981 -8.20812177074 -8.20812177074 Force two-norm initial, final = 2.65375 1.79886e-08 Force max component initial, final = 2.50489 4.20296e-09 Final line search alpha, max atom move = 0.5 2.10148e-09 Iterations, force evaluations = 2461 4908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.72 | 36.72 | 36.72 | 0.0 | 89.02 Neigh | 2.1626 | 2.1626 | 2.1626 | 0.0 | 5.24 Comm | 0.6744 | 0.6744 | 0.6744 | 0.0 | 1.63 Output | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.67 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 544 Dangerous builds = 322 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5634 -8.2081218 -8.2081218 -4.6283615e-08 -4.1116964e-08 -6.7807606e-08 -2.9926276e-08 -8.2081218 0 5700 -8.2081218 -8.2081218 -1.8122571e-06 -6.3147077e-07 -1.9577786e-06 -2.8475218e-06 -8.2081218 0 5774 -8.2081218 -8.2081218 -3.7278503e-07 -7.1717118e-07 -3.0922969e-07 -9.1954224e-08 -8.2081218 0 Loop time of 2.23378 on 1 procs for 140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20812177074 -8.20812177074 -8.20812177074 Force two-norm initial, final = 1.53605e-08 3.30929e-09 Force max component initial, final = 4.20296e-09 1.92399e-09 Final line search alpha, max atom move = 1 1.92399e-09 Iterations, force evaluations = 140 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0541 | 2.0541 | 2.0541 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082543 | 0.082543 | 0.082543 | 0.0 | 3.70 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Other | | 0.09678 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 5774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5774 -8.2071473 -8.2071473 1.8418404 -9.0968198 9.8028426 4.8194986 -8.2071473 0 5800 -8.207168 -8.207168 -0.063090015 -0.048377581 -0.13221269 -0.0086797748 -8.207168 0 5900 -8.2071693 -8.2071693 -0.20828806 -0.10945217 -0.33050859 -0.18490343 -8.2071693 0 6000 -8.2071694 -8.2071694 0.057141877 0.088937401 0.024379493 0.058108737 -8.2071694 0 6100 -8.2071694 -8.2071694 -0.015553242 -0.0016693894 -0.033693232 -0.011297103 -8.2071694 0 6200 -8.2071694 -8.2071694 -0.0015376751 -0.0013295489 -0.0011985996 -0.0020848769 -8.2071694 0 6300 -8.2071694 -8.2071694 -0.0014684596 -0.00025623048 -0.0014266399 -0.0027225083 -8.2071694 0 6400 -8.2071694 -8.2071694 -0.0020234597 -0.0019790557 -0.0010416045 -0.0030497191 -8.2071694 0 6445 -8.2071694 -8.2071694 5.5978141e-05 -8.9749492e-05 3.8259366e-05 0.00021942455 -8.2071694 0 Loop time of 10.6928 on 1 procs for 671 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20714733273 -8.20716939706 -8.20716939706 Force two-norm initial, final = 0.0382532 6.75497e-07 Force max component initial, final = 0.0262986 5.88649e-07 Final line search alpha, max atom move = 1 5.88649e-07 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9087 | 9.9087 | 9.9087 | 0.0 | 92.67 Neigh | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 0.02 Comm | 0.2246 | 0.2246 | 0.2246 | 0.0 | 2.10 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.5552 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 6445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6445 -8.2047521 -8.2047521 4.5418778 -8.1280593 9.817121 11.936572 -8.2047521 0 6500 -8.2048463 -8.2048463 -0.35091882 -0.47553186 -0.44416122 -0.13306337 -8.2048463 0 6600 -8.2048481 -8.2048481 -0.0013785621 0.025136688 -0.026139826 -0.0031325483 -8.2048481 0 6700 -8.2048481 -8.2048481 0.008534172 -0.0028926335 0.028050504 0.0004446458 -8.2048481 0 6800 -8.2048481 -8.2048481 0.00039245925 0.00040778981 0.0003825294 0.00038705852 -8.2048481 0 6900 -8.2048481 -8.2048481 -6.8524509e-08 -9.0320501e-08 -1.7177571e-07 5.6522687e-08 -8.2048481 0 6999 -8.2048481 -8.2048481 2.408286e-09 4.304261e-09 -6.4091965e-10 3.5615168e-09 -8.2048481 0 Loop time of 8.83736 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.2047520575 -8.20484811162 -8.20484811162 Force two-norm initial, final = 0.0474307 1.84446e-11 Force max component initial, final = 0.032025 1.15529e-11 Final line search alpha, max atom move = 0.5 5.77644e-12 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.344 | 8.344 | 8.344 | 0.0 | 94.42 Neigh | 0.0040641 | 0.0040641 | 0.0040641 | 0.0 | 0.05 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 1.30 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 0.373 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 6999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6999 -8.2017768 -8.2017768 5.7010986 -6.9094879 8.9134177 15.099366 -8.2017768 0 7000 -8.2017869 -8.2017869 -4.32337 -6.511367 -2.5708008 -3.887942 -8.2017869 0 7100 -8.201923 -8.201923 0.066245276 0.35016239 -0.37429676 0.2228702 -8.201923 0 7200 -8.2019235 -8.2019235 -0.054217179 -0.034915106 -0.069570056 -0.058166375 -8.2019235 0 7300 -8.2019236 -8.2019236 -0.010807106 0.010239153 0.08012 -0.12278047 -8.2019236 0 7400 -8.2019237 -8.2019237 0.0015927122 0.0017501385 0.0061514523 -0.0031234543 -8.2019237 0 7500 -8.2019237 -8.2019237 2.8308386e-05 0.00011033144 0.00025980435 -0.00028521063 -8.2019237 0 7590 -8.2019237 -8.2019237 5.2507745e-09 3.7490954e-07 3.3398145e-07 -6.9313866e-07 -8.2019237 0 Loop time of 9.46802 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 = -8.20177678973 -8.20192365315 -8.20192365315 Force two-norm initial, final = 0.0514342 3.33901e-09 Force max component initial, final = 0.0405173 1.85985e-09 Final line search alpha, max atom move = 1 1.85985e-09 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0123 | 9.0123 | 9.0123 | 0.0 | 95.19 Neigh | 0.029918 | 0.029918 | 0.029918 | 0.0 | 0.32 Comm | 0.06389 | 0.06389 | 0.06389 | 0.0 | 0.67 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.01 Other | | 0.3604 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 7590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7590 -8.1988427 -8.1988427 5.772668 -5.4970595 7.5016127 15.313451 -8.1988427 0 7600 -8.1989579 -8.1989579 -4.1265793 -8.4739906 1.8532101 -5.7589573 -8.1989579 0 7700 -8.19899 -8.19899 -0.015001143 -0.040385127 -0.028728581 0.02411028 -8.19899 0 7800 -8.1989901 -8.1989901 -0.055232126 -0.068785645 -0.017984554 -0.078926179 -8.1989901 0 7900 -8.1989902 -8.1989902 -0.009151121 -0.0087619682 -0.010758107 -0.0079332875 -8.1989902 0 8000 -8.1989902 -8.1989902 0.0059894986 0.0088867989 0.003692307 0.0053893899 -8.1989902 0 8100 -8.1989902 -8.1989902 3.3727791e-05 3.6585145e-05 -2.1416271e-05 8.6014499e-05 -8.1989902 0 8200 -8.1989902 -8.1989902 7.0548467e-09 -2.1064387e-08 2.3828546e-08 1.8400381e-08 -8.1989902 0 8208 -8.1989902 -8.1989902 -4.2640344e-08 -6.7494576e-08 1.0073659e-07 -1.6116305e-07 -8.1989902 0 Loop time of 9.79093 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 = -8.19884269662 -8.19899018607 -8.19899018607 Force two-norm initial, final = 0.0490034 5.45232e-10 Force max component initial, final = 0.0411005 4.3253e-10 Final line search alpha, max atom move = 1 4.3253e-10 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0888 | 9.0888 | 9.0888 | 0.0 | 92.83 Neigh | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.22 Comm | 0.24734 | 0.24734 | 0.24734 | 0.0 | 2.53 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.22 Other | | 0.4112 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 8208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8208 -8.1963182 -8.1963182 5.0258895 -4.1490189 5.8567711 13.369916 -8.1963182 0 8300 -8.1964283 -8.1964283 0.36300366 0.47472499 0.25501731 0.35926868 -8.1964283 0 8400 -8.1964292 -8.1964292 0.024795523 0.098423538 -0.095196024 0.071159055 -8.1964292 0 8500 -8.1964297 -8.1964297 -0.12015688 -0.17020122 0.056091431 -0.24636087 -8.1964297 0 8600 -8.1964301 -8.1964301 0.052856556 0.081156206 0.083669139 -0.0062556759 -8.1964301 0 8700 -8.1964302 -8.1964302 -0.11273783 -0.14056549 -0.083562871 -0.11408513 -8.1964302 0 8800 -8.1964303 -8.1964303 0.028246964 0.020307172 0.024380659 0.040053061 -8.1964303 0 8900 -8.1964303 -8.1964303 -0.017574436 0.00031804697 0.00056955796 -0.053610914 -8.1964303 0 9000 -8.1964303 -8.1964303 0.0019104153 -0.00058189558 -2.6317042e-05 0.0063394585 -8.1964303 0 9100 -8.1964303 -8.1964303 0.00020770488 0.0001792004 0.00019892275 0.0002449915 -8.1964303 0 9200 -8.1964303 -8.1964303 1.1343881e-05 1.7533341e-05 1.9092986e-05 -2.5946844e-06 -8.1964303 0 9206 -8.1964303 -8.1964303 2.3180122e-06 -6.5043528e-06 -3.1154741e-06 1.6573864e-05 -8.1964303 0 Loop time of 15.7929 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 = -8.1963182276 -8.19643029773 -8.19643029773 Force two-norm initial, final = 0.0415568 4.86225e-08 Force max component initial, final = 0.035892 4.44912e-08 Final line search alpha, max atom move = 1 4.44912e-08 Iterations, force evaluations = 998 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.648 | 14.648 | 14.648 | 0.0 | 92.75 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 0.12 Comm | 0.36761 | 0.36761 | 0.36761 | 0.0 | 2.33 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.002207 | 0.002207 | 0.002207 | 0.0 | 0.01 Other | | 0.756 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 9206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9206 -8.1943982 -8.1943982 3.8592783 -2.9014817 4.204247 10.27507 -8.1943982 0 9300 -8.1944646 -8.1944646 0.0015084807 7.9325959e-05 -0.0025872357 0.0070333519 -8.1944646 0 9400 -8.1944646 -8.1944646 0.037397875 0.046160862 0.04779395 0.018238812 -8.1944646 0 9500 -8.1944646 -8.1944646 0.00031258296 0.0010037194 0.00067566378 -0.00074163427 -8.1944646 0 9600 -8.1944646 -8.1944646 0.00014840865 -0.00033936614 0.00036484998 0.00041974212 -8.1944646 0 9700 -8.1944646 -8.1944646 -3.0750807e-07 -8.8349393e-06 4.6759819e-07 7.4448169e-06 -8.1944646 0 9800 -8.1944646 -8.1944646 -2.7343925e-06 -1.3998141e-06 -5.6132441e-06 -1.1901193e-06 -8.1944646 0 9900 -8.1944646 -8.1944646 -1.7697884e-07 -3.0656775e-07 1.9359349e-07 -4.1796227e-07 -8.1944646 0 10000 -8.1944646 -8.1944646 9.6622936e-09 9.3517919e-09 -1.6828065e-08 3.6463154e-08 -8.1944646 0 10070 -8.1944646 -8.1944646 8.3415764e-11 2.4106448e-10 9.2868229e-11 -8.3685415e-11 -8.1944646 0 Loop time of 13.6281 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 = -8.1943981606 -8.19446463842 -8.19446463842 Force two-norm initial, final = 0.0314453 7.37989e-13 Force max component initial, final = 0.0275891 6.47407e-13 Final line search alpha, max atom move = 1 6.47407e-13 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.729 | 12.729 | 12.729 | 0.0 | 93.40 Neigh | 0.02028 | 0.02028 | 0.02028 | 0.0 | 0.15 Comm | 0.29258 | 0.29258 | 0.29258 | 0.0 | 2.15 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.16 Other | | 0.5637 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 10070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10070 -8.193183 -8.193183 2.4531664 -1.7510058 2.5680106 6.5424943 -8.193183 0 10100 -8.1932083 -8.1932083 -0.36632624 -1.2887525 0.039384469 0.15038934 -8.1932083 0 10200 -8.1932102 -8.1932102 0.017304178 0.068890788 -0.043639787 0.026661532 -8.1932102 0 10300 -8.1932103 -8.1932103 -0.033163802 -0.026902573 -0.036979173 -0.035609659 -8.1932103 0 10400 -8.1932103 -8.1932103 0.00024122157 -0.0016783174 0.014848807 -0.012446824 -8.1932103 0 10500 -8.1932104 -8.1932104 -0.0095314806 -0.0060827379 -0.0060743822 -0.016437322 -8.1932104 0 10600 -8.1932104 -8.1932104 -0.00027747442 -0.00039332501 -0.00012945489 -0.00030964337 -8.1932104 0 10676 -8.1932104 -8.1932104 1.5996534e-05 1.1592312e-05 1.5360191e-05 2.10371e-05 -8.1932104 0 Loop time of 9.57643 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19318300747 -8.19321035034 -8.19321035034 Force two-norm initial, final = 0.0198595 9.99978e-08 Force max component initial, final = 0.0175696 5.64934e-08 Final line search alpha, max atom move = 1 5.64934e-08 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1568 | 9.1568 | 9.1568 | 0.0 | 95.62 Neigh | 0.023005 | 0.023005 | 0.023005 | 0.0 | 0.24 Comm | 0.079272 | 0.079272 | 0.079272 | 0.0 | 0.83 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.017639 | 0.017639 | 0.017639 | 0.0 | 0.18 Other | | 0.2996 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 10676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10676 -8.1927188 -8.1927188 0.94928821 -0.67543429 0.97923994 2.544059 -8.1927188 0 10700 -8.1927228 -8.1927228 0.14368865 0.034621403 0.17993426 0.21651029 -8.1927228 0 10800 -8.1927231 -8.1927231 0.0055487096 -0.010818314 0.022267183 0.0051972598 -8.1927231 0 10900 -8.1927231 -8.1927231 0.0018096125 -0.0035349174 0.0022699773 0.0066937776 -8.1927231 0 11000 -8.1927231 -8.1927231 0.0043726483 0.013558981 -0.0089715941 0.0085305578 -8.1927231 0 11100 -8.1927231 -8.1927231 -0.00017761617 -0.00028665071 0.00044268682 -0.00068888462 -8.1927231 0 11200 -8.1927231 -8.1927231 -3.1833e-05 4.3131957e-05 -8.5298631e-05 -5.3332327e-05 -8.1927231 0 11300 -8.1927231 -8.1927231 -1.6627634e-05 -6.0800133e-05 -4.749576e-05 5.8412992e-05 -8.1927231 0 11346 -8.1927231 -8.1927231 -7.1751861e-06 -4.6006546e-05 7.5752582e-06 1.690573e-05 -8.1927231 0 Loop time of 10.6077 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19271881721 -8.19272312401 -8.19272312401 Force two-norm initial, final = 0.00770795 1.62589e-07 Force max component initial, final = 0.00683266 1.23567e-07 Final line search alpha, max atom move = 1 1.23567e-07 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9438 | 9.9438 | 9.9438 | 0.0 | 93.74 Neigh | 0.017613 | 0.017613 | 0.017613 | 0.0 | 0.17 Comm | 0.20378 | 0.20378 | 0.20378 | 0.0 | 1.92 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.01 Other | | 0.4408 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 11346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -8.1930206 -8.1930206 -0.56374118 0.35293399 -0.56110582 -1.4830517 -8.1930206 0 11400 -8.1930219 -8.1930219 0.12401663 0.069628254 0.17632541 0.12609623 -8.1930219 0 11500 -8.193022 -8.193022 -0.00013897908 -0.00014159804 -0.00025250041 -2.2838796e-05 -8.193022 0 11600 -8.193022 -8.193022 1.4212655e-06 1.1388491e-05 -2.3464664e-08 -7.10123e-06 -8.193022 0 11700 -8.193022 -8.193022 2.2576048e-08 3.8034123e-08 -7.0568652e-08 1.0026267e-07 -8.193022 0 Loop time of 5.61189 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19302064926 -8.19302195275 -8.19302195275 Force two-norm initial, final = 0.00444214 4.49671e-10 Force max component initial, final = 0.00398323 2.6929e-10 Final line search alpha, max atom move = 0.5 1.34645e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4204 | 5.4204 | 5.4204 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074069 | 0.074069 | 0.074069 | 0.0 | 1.32 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.01 Other | | 0.1166 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 11700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11700 -8.1940799 -8.1940799 -2.0202976 1.3642956 -2.0641816 -5.3610069 -8.1940799 0 11800 -8.1940983 -8.1940983 0.0069177437 0.00075656365 0.0050203838 0.014976284 -8.1940983 0 11900 -8.1940983 -8.1940983 -1.0527068e-05 0.0001246431 -0.0034155325 0.0032593082 -8.1940983 0 12000 -8.1940983 -8.1940983 2.6748784e-05 -0.00029296197 6.7807182e-05 0.00030540114 -8.1940983 0 12055 -8.1940983 -8.1940983 4.0901963e-09 4.4860493e-08 -9.8987237e-08 6.6397334e-08 -8.1940983 0 Loop time of 5.61062 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 = -8.19407988315 -8.19409828242 -8.19409828242 Force two-norm initial, final = 0.0161713 1.59648e-08 Force max component initial, final = 0.0143984 3.64672e-09 Final line search alpha, max atom move = 0.5 1.82336e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0831 | 5.0831 | 5.0831 | 0.0 | 90.60 Neigh | 0.017696 | 0.017696 | 0.017696 | 0.0 | 0.32 Comm | 0.17209 | 0.17209 | 0.17209 | 0.0 | 3.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.01 Other | | 0.3369 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 12055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12055 -8.195859 -8.195859 -3.3529392 2.3905203 -3.5412926 -8.9080454 -8.195859 0 12100 -8.19591 -8.19591 0.036339801 0.0042839133 0.0019008839 0.10283461 -8.19591 0 12200 -8.1959108 -8.1959108 0.053873225 -0.01648155 0.11053849 0.067562742 -8.1959108 0 12300 -8.195911 -8.195911 0.031564235 0.0055837832 0.09055721 -0.0014482883 -8.195911 0 12400 -8.1959112 -8.1959112 0.023450383 0.070853323 -0.033264305 0.032762129 -8.1959112 0 12500 -8.1959113 -8.1959113 -0.0027149297 -0.0018995041 -0.00064699758 -0.0055982873 -8.1959113 0 12600 -8.1959113 -8.1959113 0.006151677 0.010991511 0.004692238 0.0027712817 -8.1959113 0 12700 -8.1959113 -8.1959113 9.7323471e-05 -0.00024152544 0.00015446945 0.00037902641 -8.1959113 0 12800 -8.1959113 -8.1959113 0.00024850083 0.00017007947 0.00024168617 0.00033373684 -8.1959113 0 12900 -8.1959113 -8.1959113 5.4121992e-06 -1.0623296e-05 -2.0213496e-05 4.7073389e-05 -8.1959113 0 13000 -8.1959113 -8.1959113 -2.5998288e-06 -5.4342703e-06 -3.4809309e-06 1.1157147e-06 -8.1959113 0 13100 -8.1959113 -8.1959113 -1.0941951e-05 -8.9652382e-06 -1.1815625e-05 -1.2044989e-05 -8.1959113 0 13112 -8.1959113 -8.1959113 -2.7118109e-09 -5.2429694e-08 4.6435481e-08 -2.1412199e-09 -8.1959113 0 Loop time of 16.7716 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19585903661 -8.19591127071 -8.19591127071 Force two-norm initial, final = 0.0270596 4.24141e-09 Force max component initial, final = 0.023923 8.04182e-10 Final line search alpha, max atom move = 0.5 4.02091e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.347 | 15.347 | 15.347 | 0.0 | 91.51 Neigh | 0.067965 | 0.067965 | 0.067965 | 0.0 | 0.41 Comm | 0.23959 | 0.23959 | 0.23959 | 0.0 | 1.43 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.01 Other | | 1.114 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 13112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13112 -8.1982713 -8.1982713 -4.5284861 3.3797899 -4.9931071 -11.972141 -8.1982713 0 13200 -8.1983626 -8.1983626 -0.11484335 0.24362319 -0.14362449 -0.44452875 -8.1983626 0 13300 -8.1983653 -8.1983653 -0.13415568 -0.22051336 9.2804102e-05 -0.18204647 -8.1983653 0 13400 -8.1983662 -8.1983662 -0.036200904 -0.10681881 -0.096648689 0.094864786 -8.1983662 0 13500 -8.1983669 -8.1983669 0.034336908 0.16150956 -0.045228727 -0.013270113 -8.1983669 0 13600 -8.198367 -8.198367 0.021957201 0.048295186 0.026954618 -0.0093782017 -8.198367 0 13700 -8.198367 -8.198367 -0.0003053166 7.4135888e-05 -0.00034253401 -0.00064755169 -8.198367 0 13800 -8.198367 -8.198367 -1.9568942e-05 9.6364097e-05 -0.00025041795 9.5347024e-05 -8.198367 0 13818 -8.198367 -8.198367 -4.8840897e-08 1.7127038e-06 -9.1828277e-07 -9.4094377e-07 -8.198367 0 Loop time of 11.2213 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1982712531 -8.19836698059 -8.19836698059 Force two-norm initial, final = 0.0366978 1.33612e-07 Force max component initial, final = 0.0321472 2.68247e-08 Final line search alpha, max atom move = 0.5 1.34124e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.668 | 10.668 | 10.668 | 0.0 | 95.07 Neigh | 0.025909 | 0.025909 | 0.025909 | 0.0 | 0.23 Comm | 0.18963 | 0.18963 | 0.18963 | 0.0 | 1.69 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.20 Other | | 0.3158 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 13818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13818 -8.2011459 -8.2011459 -5.3017285 4.5052108 -6.3975268 -14.01287 -8.2011459 0 13900 -8.2012732 -8.2012732 -0.12296776 -0.61186382 0.14569563 0.097264919 -8.2012732 0 14000 -8.2012786 -8.2012786 0.007838403 -0.089608931 0.25787814 -0.144754 -8.2012786 0 14100 -8.2012793 -8.2012793 -0.069703296 0.1143611 -0.1434499 -0.18002109 -8.2012793 0 14200 -8.2012797 -8.2012797 -0.097545532 -0.18727836 -0.042461925 -0.062896312 -8.2012797 0 14300 -8.2012798 -8.2012798 0.00066438266 0.0062621513 0.00069725359 -0.0049662569 -8.2012798 0 14400 -8.2012798 -8.2012798 -0.0089014711 -0.0092493099 -0.011126955 -0.0063281485 -8.2012798 0 14500 -8.2012798 -8.2012798 0.0013254294 -0.0012556238 0.0013945175 0.0038373943 -8.2012798 0 14600 -8.2012798 -8.2012798 -0.00091957735 -0.0018201222 -0.0017035625 0.00076495261 -8.2012798 0 14611 -8.2012798 -8.2012798 -0.00043310372 -0.00082089599 -0.0003601525 -0.00011826268 -8.2012798 0 Loop time of 12.5912 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20114588595 -8.20127978974 -8.20127978974 Force two-norm initial, final = 0.0439043 2.61806e-06 Force max component initial, final = 0.0376198 2.20308e-06 Final line search alpha, max atom move = 1 2.20308e-06 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.567 | 11.567 | 11.567 | 0.0 | 91.87 Neigh | 0.05839 | 0.05839 | 0.05839 | 0.0 | 0.46 Comm | 0.21741 | 0.21741 | 0.21741 | 0.0 | 1.73 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.01 Other | | 0.7459 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 14611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14611 -8.2041768 -8.2041768 -5.4819355 5.7689969 -7.7411798 -14.473624 -8.2041768 0 14700 -8.2043163 -8.2043163 -0.25765841 -0.65889193 -0.31948804 0.20540475 -8.2043163 0 14800 -8.2043195 -8.2043195 0.016815814 0.033736998 0.29430638 -0.27759594 -8.2043195 0 14900 -8.2043205 -8.2043205 0.19548263 0.2739457 0.28180669 0.03069549 -8.2043205 0 15000 -8.2043228 -8.2043228 -0.0092577135 0.037480355 -0.060057481 -0.0051960141 -8.2043228 0 15100 -8.2043229 -8.2043229 0.0038335627 0.0020719059 0.0045309731 0.0048978089 -8.2043229 0 15172 -8.2043229 -8.2043229 -0.000100336 0.0001153801 -0.00046372744 4.7339335e-05 -8.2043229 0 Loop time of 8.93044 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20417675071 -8.20432289318 -8.20432289318 Force two-norm initial, final = 0.047517 1.58097e-06 Force max component initial, final = 0.0388483 1.24455e-06 Final line search alpha, max atom move = 1 1.24455e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4913 | 8.4913 | 8.4913 | 0.0 | 95.08 Neigh | 0.008059 | 0.008059 | 0.008059 | 0.0 | 0.09 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 1.74 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.274 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 15172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15172 -8.2068536 -8.2068536 -4.7375675 7.1349319 -8.8148734 -12.532761 -8.2068536 0 15200 -8.2069484 -8.2069484 -0.055656194 -0.76102433 1.1929634 -0.59890766 -8.2069484 0 15300 -8.2069624 -8.2069624 0.17513951 -0.23638306 0.66381892 0.097982676 -8.2069624 0 15400 -8.2069657 -8.2069657 0.01823874 -0.056806346 -0.34694474 0.45846731 -8.2069657 0 15500 -8.2069662 -8.2069662 -0.031687759 0.076415399 -0.10730579 -0.064172885 -8.2069662 0 15600 -8.2069663 -8.2069663 -0.0020637904 -0.018258453 -0.0057219546 0.017789037 -8.2069663 0 15700 -8.2069663 -8.2069663 0.0086553076 0.014299369 0.0079255075 0.0037410464 -8.2069663 0 15800 -8.2069663 -8.2069663 -0.002770327 -0.0023964026 -0.0023795597 -0.0035350188 -8.2069663 0 15890 -8.2069663 -8.2069663 -5.2760508e-05 -1.1904531e-05 -8.3263843e-05 -6.3113148e-05 -8.2069663 0 Loop time of 11.3879 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 = -8.2068536302 -8.20696626923 -8.20696626923 Force two-norm initial, final = 0.0460007 2.98106e-07 Force max component initial, final = 0.0336314 2.23435e-07 Final line search alpha, max atom move = 1 2.23435e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 94.96 Neigh | 0.025794 | 0.025794 | 0.025794 | 0.0 | 0.23 Comm | 0.099995 | 0.099995 | 0.099995 | 0.0 | 0.88 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.01 Other | | 0.4462 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 15890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15890 -8.2084318 -8.2084318 -2.7553634 8.4281791 -9.4698947 -7.2243746 -8.2084318 0 15900 -8.2084636 -8.2084636 0.11396969 -3.9332577 2.5445799 1.7305868 -8.2084636 0 16000 -8.208473 -8.208473 -0.17266163 -0.11514313 -0.26258111 -0.14026066 -8.208473 0 16100 -8.2084736 -8.2084736 0.049635161 0.14997951 0.033335374 -0.034409404 -8.2084736 0 16200 -8.2084737 -8.2084737 0.0064420515 -0.014989217 -0.0009273769 0.035242749 -8.2084737 0 16300 -8.2084737 -8.2084737 -0.0027843622 -0.0032664771 -0.0035391211 -0.0015474883 -8.2084737 0 16400 -8.2084737 -8.2084737 0.00047797114 0.00065723654 0.00058260092 0.00019407596 -8.2084737 0 16412 -8.2084737 -8.2084737 -0.00019161522 9.5586833e-05 -3.1032592e-05 -0.0006393999 -8.2084737 0 Loop time of 8.28986 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20843175775 -8.20847368485 -8.20847368485 Force two-norm initial, final = 0.0394006 2.01063e-06 Force max component initial, final = 0.0254075 1.71556e-06 Final line search alpha, max atom move = 1 1.71556e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8799 | 7.8799 | 7.8799 | 0.0 | 95.05 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.26 Comm | 0.13734 | 0.13734 | 0.13734 | 0.0 | 1.66 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.01 Other | | 0.2496 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 16412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16412 -8.2080416 -8.2080416 0.80395764 9.5711249 -9.2904104 2.1311585 -8.2080416 0 16500 -8.2080515 -8.2080515 0.021940846 0.021615003 0.020682069 0.023525465 -8.2080515 0 16600 -8.2080515 -8.2080515 -0.0013688361 0.0035581735 0.0024204951 -0.010085177 -8.2080515 0 16700 -8.2080515 -8.2080515 0.0015383459 0.0028529501 0.0027789753 -0.0010168876 -8.2080515 0 16761 -8.2080515 -8.2080515 9.0763929e-05 0.00023735471 0.00021761448 -0.0001826774 -8.2080515 0 Loop time of 5.54983 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20804158099 -8.208051531 -8.208051531 Force two-norm initial, final = 0.0362613 1.39466e-06 Force max component initial, final = 0.0256764 6.36597e-07 Final line search alpha, max atom move = 1 6.36597e-07 Iterations, force evaluations = 349 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2982 | 5.2982 | 5.2982 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090029 | 0.090029 | 0.090029 | 0.0 | 1.62 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.01 Other | | 0.1607 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 16761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16761 -8.2050599 -8.2050599 5.4742379 9.8650103 -8.2440153 14.801719 -8.2050599 0 16800 -8.205197 -8.205197 0.34370231 0.22547096 0.22588522 0.57975074 -8.205197 0 16900 -8.2052021 -8.2052021 -0.0083462091 0.022394641 -0.01878869 -0.028644579 -8.2052021 0 17000 -8.2052022 -8.2052022 -0.0035833965 -0.0013959567 -0.027305835 0.017951602 -8.2052022 0 17100 -8.2052022 -8.2052022 -0.0052074055 0.0049149726 -0.017493103 -0.0030440858 -8.2052022 0 17200 -8.2052022 -8.2052022 0.0042682242 0.0066343017 0.0093110677 -0.0031406969 -8.2052022 0 17300 -8.2052022 -8.2052022 0.0037464425 0.0042298889 0.0036896487 0.0033197899 -8.2052022 0 17400 -8.2052022 -8.2052022 0.0012756701 0.0006719816 0.0007959588 0.00235907 -8.2052022 0 17500 -8.2052022 -8.2052022 -0.0008999397 -0.0014177733 -0.00046591092 -0.00081613492 -8.2052022 0 17600 -8.2052022 -8.2052022 0.00030963422 0.00032205763 0.00031628877 0.00029055625 -8.2052022 0 17700 -8.2052022 -8.2052022 -0.00028309832 -0.00014089397 -0.00041708202 -0.00029131896 -8.2052022 0 17780 -8.2052022 -8.2052022 -3.6727387e-05 9.9201265e-05 -0.0003132969 0.00010391348 -8.2052022 0 Loop time of 16.1729 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20505992022 -8.20520220309 -8.20520220309 Force two-norm initial, final = 0.0533885 9.43502e-07 Force max component initial, final = 0.0397097 8.4089e-07 Final line search alpha, max atom move = 1 8.4089e-07 Iterations, force evaluations = 1019 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 95.81 Neigh | 0.065036 | 0.065036 | 0.065036 | 0.0 | 0.40 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.66 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.022666 | 0.022666 | 0.022666 | 0.0 | 0.14 Other | | 0.4834 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 17780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17780 -8.1995778 -8.1995778 10.29607 9.1474001 -6.5157489 28.25656 -8.1995778 0 17800 -8.1999877 -8.1999877 1.2644243 1.8940692 0.68245687 1.2167468 -8.1999877 0 17900 -8.2000441 -8.2000441 -0.088246887 -0.210774 0.99420322 -1.0481699 -8.2000441 0 18000 -8.2000483 -8.2000483 0.059250983 -0.18534496 0.082860401 0.28023751 -8.2000483 0 18100 -8.2000485 -8.2000485 -0.037321675 0.036879831 -0.0636771 -0.085167756 -8.2000485 0 18200 -8.2000487 -8.2000487 -0.046078943 -0.19411318 -0.0058557154 0.061732069 -8.2000487 0 18300 -8.2000487 -8.2000487 -0.0066045838 -0.029634669 0.0085338088 0.0012871089 -8.2000487 0 18400 -8.2000487 -8.2000487 -0.0012699085 -0.0042254374 0.0002242517 0.00019146017 -8.2000487 0 18500 -8.2000487 -8.2000487 -0.0014316438 0.0039343272 -0.00013285774 -0.008096401 -8.2000487 0 18600 -8.2000487 -8.2000487 -7.9894829e-05 -0.00018678834 0.00037192218 -0.00042481833 -8.2000487 0 18700 -8.2000487 -8.2000487 -4.9084251e-05 4.7299648e-05 5.2185696e-05 -0.0002467381 -8.2000487 0 18721 -8.2000487 -8.2000487 -6.6914159e-05 -2.4441986e-05 -8.1476352e-05 -9.4824137e-05 -8.2000487 0 Loop time of 14.9984 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 = -8.19957776372 -8.20004870061 -8.20004870061 Force two-norm initial, final = 0.0834183 3.42991e-07 Force max component initial, final = 0.0758209 2.54412e-07 Final line search alpha, max atom move = 1 2.54412e-07 Iterations, force evaluations = 941 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 93.60 Neigh | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.76 Comm | 0.15857 | 0.15857 | 0.15857 | 0.0 | 1.06 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.042727 | 0.042727 | 0.042727 | 0.0 | 0.28 Other | | 0.6439 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 18721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18721 -8.1924487 -8.1924487 14.025668 7.5024429 -4.586754 39.161314 -8.1924487 0 18800 -8.1932883 -8.1932883 0.10415849 -0.10085443 1.0212171 -0.60788722 -8.1932883 0 18900 -8.1932952 -8.1932952 0.042022096 0.036337562 0.043725945 0.046002781 -8.1932952 0 19000 -8.1932953 -8.1932953 0.0026090642 0.021431602 -0.0012701775 -0.012334231 -8.1932953 0 19100 -8.1932953 -8.1932953 0.007908187 -0.00014105119 0.015219079 0.0086465332 -8.1932953 0 19200 -8.1932953 -8.1932953 0.00026307855 0.00012582559 4.6790422e-05 0.00061661963 -8.1932953 0 19258 -8.1932953 -8.1932953 -9.6860681e-06 -0.00010925748 0.00011455192 -3.4352647e-05 -8.1932953 0 Loop time of 8.67089 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 = -8.19244865353 -8.19329526746 -8.19329526746 Force two-norm initial, final = 0.11033 4.83352e-07 Force max component initial, final = 0.10512 3.07675e-07 Final line search alpha, max atom move = 1 3.07675e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.269 | 8.269 | 8.269 | 0.0 | 95.36 Neigh | 0.10204 | 0.10204 | 0.10204 | 0.0 | 1.18 Comm | 0.10325 | 0.10325 | 0.10325 | 0.0 | 1.19 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.01 Other | | 0.1953 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 19258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19258 -8.1847398 -8.1847398 15.964527 5.3155036 -2.9147511 45.492827 -8.1847398 0 19300 -8.1857891 -8.1857891 -0.19585967 -0.17712651 -0.089831137 -0.32062136 -8.1857891 0 19400 -8.1858248 -8.1858248 0.026415298 0.25716916 0.016785814 -0.19470908 -8.1858248 0 19500 -8.1858258 -8.1858258 -0.060685789 0.13376402 -0.14768769 -0.1681337 -8.1858258 0 19600 -8.1858269 -8.1858269 0.053657036 0.1696521 0.10784943 -0.11653041 -8.1858269 0 19700 -8.185828 -8.185828 0.017528745 0.015882343 0.040049056 -0.0033451651 -8.185828 0 19800 -8.1858281 -8.1858281 -0.0034809623 -0.0086694185 0.0015053114 -0.0032787797 -8.1858281 0 19900 -8.1858281 -8.1858281 0.0040801086 0.0089080494 -0.014187555 0.017519831 -8.1858281 0 20000 -8.1858281 -8.1858281 0.0010341426 0.00053252856 0.00054503717 0.0020248621 -8.1858281 0 20092 -8.1858281 -8.1858281 0.00012172138 0.00033352159 0.00040552772 -0.00037388518 -8.1858281 0 Loop time of 13.3225 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 = -8.18473979428 -8.1858280561 -8.1858280561 Force two-norm initial, final = 0.126218 1.74218e-06 Force max component initial, final = 0.122178 1.08978e-06 Final line search alpha, max atom move = 1 1.08978e-06 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.528 | 12.528 | 12.528 | 0.0 | 94.04 Neigh | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.81 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 1.43 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 0.4936 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 20092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20092 -8.1772344 -8.1772344 16.260736 3.1742193 -1.6884043 47.296394 -8.1772344 0 20100 -8.1780145 -8.1780145 -2.0109088 -0.72108424 0.13868544 -5.4503277 -8.1780145 0 20200 -8.1783722 -8.1783722 -0.23276317 -0.56859994 -0.078409398 -0.05128016 -8.1783722 0 20300 -8.1783745 -8.1783745 0.075358271 -0.036575883 0.12871789 0.13393281 -8.1783745 0 20400 -8.1783748 -8.1783748 0.0485524 -0.020696836 0.18925547 -0.022901434 -8.1783748 0 20500 -8.1783749 -8.1783749 0.00050169657 -0.00095270679 0.00042293507 0.0020348614 -8.1783749 0 20600 -8.1783749 -8.1783749 6.3329491e-05 0.00018295278 -0.0009412421 0.00094827779 -8.1783749 0 20668 -8.1783749 -8.1783749 9.2004589e-06 2.2032578e-05 2.2601963e-05 -1.7033164e-05 -8.1783749 0 Loop time of 9.27576 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1772343543 -8.1783748664 -8.1783748664 Force two-norm initial, final = 0.13045 1.0685e-07 Force max component initial, final = 0.127099 6.07752e-08 Final line search alpha, max atom move = 1 6.07752e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8244 | 8.8244 | 8.8244 | 0.0 | 95.13 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 1.20 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 1.52 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.01 Other | | 0.1981 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 20668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20668 -8.1703476 -8.1703476 15.372381 1.3074827 -0.88216875 45.69183 -8.1703476 0 20700 -8.1713084 -8.1713084 -0.73292093 -1.5088882 -1.1619806 0.47210596 -8.1713084 0 20800 -8.1713956 -8.1713956 0.032031128 0.046501635 -0.021422149 0.071013897 -8.1713956 0 20900 -8.1713975 -8.1713975 0.12876135 0.1368785 -0.056056506 0.30546207 -8.1713975 0 21000 -8.1713976 -8.1713976 -0.0062383344 0.0054173502 -0.0081293854 -0.016002968 -8.1713976 0 21100 -8.1713976 -8.1713976 4.9735338e-05 8.4840508e-05 5.0271426e-05 1.4094081e-05 -8.1713976 0 21200 -8.1713976 -8.1713976 4.9597905e-06 2.1904121e-06 2.6411049e-07 1.2424849e-05 -8.1713976 0 21217 -8.1713976 -8.1713976 9.5818975e-06 2.305838e-05 2.5687822e-05 -2.0000509e-05 -8.1713976 0 Loop time of 8.83059 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17034764069 -8.17139761803 -8.17139761803 Force two-norm initial, final = 0.125728 1.07443e-07 Force max component initial, final = 0.122867 6.91161e-08 Final line search alpha, max atom move = 1 6.91161e-08 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2231 | 8.2231 | 8.2231 | 0.0 | 93.12 Neigh | 0.099185 | 0.099185 | 0.099185 | 0.0 | 1.12 Comm | 0.082765 | 0.082765 | 0.082765 | 0.0 | 0.94 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.4241 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 21217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21217 -8.1642493 -8.1642493 13.871575 -0.04008472 -0.38835917 42.04317 -8.1642493 0 21300 -8.1651103 -8.1651103 0.36902055 0.16819742 0.53471095 0.40415329 -8.1651103 0 21400 -8.1651355 -8.1651355 -0.23129604 -0.28218126 -0.20951931 -0.20218754 -8.1651355 0 21500 -8.1651361 -8.1651361 -0.018411759 -0.0013497598 -0.045580137 -0.0083053796 -8.1651361 0 21600 -8.1651362 -8.1651362 -0.0024371557 -0.0048653762 0.0010721262 -0.0035182172 -8.1651362 0 21700 -8.1651362 -8.1651362 -5.3718636e-05 -3.5678728e-05 -6.9160032e-05 -5.6317147e-05 -8.1651362 0 21800 -8.1651362 -8.1651362 -1.0785159e-06 -4.4017435e-07 -2.118033e-06 -6.7734026e-07 -8.1651362 0 21881 -8.1651362 -8.1651362 1.1884123e-08 1.8048962e-08 1.0900693e-09 1.6513338e-08 -8.1651362 0 Loop time of 10.5791 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16424933438 -8.16513615424 -8.16513615424 Force two-norm initial, final = 0.115616 1.32574e-10 Force max component initial, final = 0.113129 4.86005e-11 Final line search alpha, max atom move = 1 4.86005e-11 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.038 | 10.038 | 10.038 | 0.0 | 94.89 Neigh | 0.074512 | 0.074512 | 0.074512 | 0.0 | 0.70 Comm | 0.065987 | 0.065987 | 0.065987 | 0.0 | 0.62 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.017717 | 0.017717 | 0.017717 | 0.0 | 0.17 Other | | 0.3827 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 21881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21881 -8.1589756 -8.1589756 12.166147 -0.82259856 -0.10233418 37.423373 -8.1589756 0 21900 -8.1595796 -8.1595796 1.2214843 -0.80912925 -1.7720561 6.2456382 -8.1595796 0 22000 -8.1596787 -8.1596787 -0.056944999 -0.70760988 0.42731904 0.10945584 -8.1596787 0 22100 -8.1596813 -8.1596813 -0.031609232 -0.016894592 -0.036985848 -0.040947258 -8.1596813 0 22200 -8.1596814 -8.1596814 -0.019320366 -0.018087104 -0.013253454 -0.026620541 -8.1596814 0 22300 -8.1596814 -8.1596814 -0.00050454441 -0.0013247958 -0.0004059873 0.00021714987 -8.1596814 0 22384 -8.1596814 -8.1596814 -9.6986231e-05 -0.00011849706 1.0874574e-05 -0.00018333621 -8.1596814 0 Loop time of 8.02719 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15897558134 -8.15968141036 -8.15968141036 Force two-norm initial, final = 0.102925 7.90628e-07 Force max component initial, final = 0.10076 4.93618e-07 Final line search alpha, max atom move = 1 4.93618e-07 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.528 | 7.528 | 7.528 | 0.0 | 93.78 Neigh | 0.11299 | 0.11299 | 0.11299 | 0.0 | 1.41 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 1.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.01 Other | | 0.2513 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22384 -8.1545059 -8.1545059 10.415791 -1.2208771 0.054357647 32.413894 -8.1545059 0 22400 -8.154959 -8.154959 -1.8221537 0.2003958 -4.8486372 -0.8182198 -8.154959 0 22500 -8.1550365 -8.1550365 -0.34845905 -0.17472351 -0.32112481 -0.54952882 -8.1550365 0 22600 -8.1550384 -8.1550384 -0.14694798 -0.18806162 -0.12484827 -0.12793404 -8.1550384 0 22700 -8.1550393 -8.1550393 -0.16870314 -0.180224 -0.18861163 -0.13727378 -8.1550393 0 22800 -8.1550404 -8.1550404 0.0063663841 -0.00048746425 -0.00087726738 0.020463884 -8.1550404 0 22900 -8.1550404 -8.1550404 0.00054015329 -0.00091469271 -0.00048079586 0.0030159484 -8.1550404 0 23000 -8.1550404 -8.1550404 -0.0002635717 -0.0015663687 -0.0020786202 0.0028542738 -8.1550404 0 23100 -8.1550404 -8.1550404 -0.0005806307 -0.00053693825 -0.00057613533 -0.00062881852 -8.1550404 0 23186 -8.1550404 -8.1550404 -0.00062364523 -0.00084654025 -0.00072657564 -0.00029781981 -8.1550404 0 Loop time of 12.7205 on 1 procs for 802 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15450586606 -8.1550404277 -8.1550404277 Force two-norm initial, final = 0.0891833 3.1491e-06 Force max component initial, final = 0.0873224 2.28185e-06 Final line search alpha, max atom move = 1 2.28185e-06 Iterations, force evaluations = 802 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.989 | 11.989 | 11.989 | 0.0 | 94.25 Neigh | 0.068911 | 0.068911 | 0.068911 | 0.0 | 0.54 Comm | 0.16463 | 0.16463 | 0.16463 | 0.0 | 1.29 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.17 Other | | 0.4754 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 23186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23186 -8.1507948 -8.1507948 8.7121689 -1.3458806 0.13273333 27.349654 -8.1507948 0 23200 -8.1511039 -8.1511039 0.23863321 -5.2443917 3.8164684 2.143823 -8.1511039 0 23300 -8.1511798 -8.1511798 0.34260802 0.37396918 0.19962354 0.45423134 -8.1511798 0 23400 -8.1511803 -8.1511803 -0.058779567 -0.057750106 -0.063923304 -0.054665291 -8.1511803 0 23500 -8.1511803 -8.1511803 0.0069661135 0.0031136617 0.0047039756 0.013080703 -8.1511803 0 23600 -8.1511803 -8.1511803 0.00067880737 0.00048236684 0.00047086248 0.0010831928 -8.1511803 0 23700 -8.1511803 -8.1511803 6.5255882e-07 -4.9963997e-06 -5.7593757e-06 1.2713452e-05 -8.1511803 0 23800 -8.1511803 -8.1511803 -1.5140201e-08 -1.7591944e-08 -1.8027244e-08 -9.8014162e-09 -8.1511803 0 23900 -8.1511803 -8.1511803 -1.4844378e-10 6.4312397e-09 -2.2072016e-08 1.5195445e-08 -8.1511803 0 24000 -8.1511803 -8.1511803 -1.9699768e-10 -4.1757815e-10 -5.4563538e-10 3.7222051e-10 -8.1511803 0 24098 -8.1511803 -8.1511803 -2.1652762e-10 -1.809228e-10 -3.6582991e-10 -1.0283015e-10 -8.1511803 0 Loop time of 14.4777 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 = -8.15079484293 -8.1511803092 -8.1511803092 Force two-norm initial, final = 0.0752849 1.13986e-12 Force max component initial, final = 0.073717 9.86432e-13 Final line search alpha, max atom move = 1 9.86432e-13 Iterations, force evaluations = 912 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.695 | 13.695 | 13.695 | 0.0 | 94.59 Neigh | 0.051739 | 0.051739 | 0.051739 | 0.0 | 0.36 Comm | 0.25492 | 0.25492 | 0.25492 | 0.0 | 1.76 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.01 Other | | 0.4739 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 24098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24098 -8.1477903 -8.1477903 7.1015661 -1.2764162 0.16739231 22.413722 -8.1477903 0 24100 -8.1478057 -8.1478057 -0.17149148 1.0446239 1.0437308 -2.6028291 -8.1478057 0 24200 -8.1480511 -8.1480511 -0.0056586446 -0.081092277 -0.10167719 0.16579354 -8.1480511 0 24300 -8.1480526 -8.1480526 0.042283485 -0.054037785 0.1258067 0.055081537 -8.1480526 0 24400 -8.148053 -8.148053 -0.01864687 -0.0061430542 -0.010564616 -0.039232938 -8.148053 0 24500 -8.148053 -8.148053 0.0018983233 0.010050498 -0.0067595368 0.002404009 -8.148053 0 24600 -8.148053 -8.148053 -0.0012605024 0.00854401 -0.0061380676 -0.0061874495 -8.148053 0 24700 -8.148053 -8.148053 0.0016624378 0.001252939 0.0021125268 0.0016218475 -8.148053 0 24800 -8.148053 -8.148053 -6.8599017e-05 6.297322e-06 -0.00014222055 -6.9873819e-05 -8.148053 0 24900 -8.148053 -8.148053 6.9742304e-05 0.00020948478 5.5966382e-05 -5.6224246e-05 -8.148053 0 25000 -8.148053 -8.148053 1.3678829e-07 3.6526017e-07 1.9921443e-07 -1.5410971e-07 -8.148053 0 25100 -8.148053 -8.148053 6.7817428e-09 1.5163817e-08 1.3023981e-08 -7.8425694e-09 -8.148053 0 25145 -8.148053 -8.148053 -1.4358504e-10 -1.4220721e-10 -2.5921007e-10 -2.9337834e-11 -8.148053 0 Loop time of 16.6198 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14779025898 -8.14805301392 -8.14805301392 Force two-norm initial, final = 0.0617222 1.24672e-12 Force max component initial, final = 0.0604398 6.99209e-13 Final line search alpha, max atom move = 1 6.99209e-13 Iterations, force evaluations = 1047 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.53 | 15.53 | 15.53 | 0.0 | 93.45 Neigh | 0.0082238 | 0.0082238 | 0.0082238 | 0.0 | 0.05 Comm | 0.22308 | 0.22308 | 0.22308 | 0.0 | 1.34 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.01 Other | | 0.8554 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 25145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25145 -8.1454427 -8.1454427 5.5940299 -1.0773374 0.17579401 17.683633 -8.1454427 0 25200 -8.1456061 -8.1456061 0.12875913 0.10044584 0.12985576 0.15597578 -8.1456061 0 25300 -8.145608 -8.145608 0.14482683 0.085338026 0.10042744 0.24871502 -8.145608 0 25400 -8.1456083 -8.1456083 0.062856151 -0.0045351934 0.10529703 0.087806615 -8.1456083 0 25500 -8.1456087 -8.1456087 0.029405894 0.024137018 0.020519588 0.043561076 -8.1456087 0 25600 -8.1456088 -8.1456088 0.0002331885 -0.0021719624 0.00050021167 0.0023713162 -8.1456088 0 25700 -8.1456088 -8.1456088 0.00070528012 0.00092981309 0.00083886093 0.00034716635 -8.1456088 0 25800 -8.1456088 -8.1456088 -4.0241132e-05 -1.7497787e-05 -4.3909719e-05 -5.9315891e-05 -8.1456088 0 25826 -8.1456088 -8.1456088 5.8322496e-06 1.5537333e-05 1.2647701e-05 -1.0688286e-05 -8.1456088 0 Loop time of 10.8332 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 = -8.14544269471 -8.14560881904 -8.14560881904 Force two-norm initial, final = 0.0487074 6.48747e-08 Force max component initial, final = 0.0477028 4.19265e-08 Final line search alpha, max atom move = 1 4.19265e-08 Iterations, force evaluations = 681 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.094 | 10.094 | 10.094 | 0.0 | 93.17 Neigh | 0.051764 | 0.051764 | 0.051764 | 0.0 | 0.48 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 0.24 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.6598 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 25826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25826 -8.143706 -8.143706 4.0689645 -0.91589291 0.15366163 12.969125 -8.143706 0 25900 -8.1437975 -8.1437975 -0.17870647 -0.14152328 -0.29518702 -0.09940911 -8.1437975 0 26000 -8.1437978 -8.1437978 -0.043905559 0.015325751 -0.08138676 -0.065655668 -8.1437978 0 26100 -8.1437978 -8.1437978 -0.029432038 0.021662185 -0.04527813 -0.064680169 -8.1437978 0 26200 -8.1437978 -8.1437978 -0.015895175 -0.021023882 -0.025134986 -0.0015266557 -8.1437978 0 26300 -8.1437978 -8.1437978 0.00069927102 -0.0013866393 -0.00012361648 0.0036080689 -8.1437978 0 26400 -8.1437978 -8.1437978 0.0023876304 0.0029683536 0.0028169407 0.001377597 -8.1437978 0 26485 -8.1437978 -8.1437978 0.00036814177 0.00084725667 0.00047896171 -0.00022179307 -8.1437978 0 Loop time of 10.4333 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14370600342 -8.14379784105 -8.14379784105 Force two-norm initial, final = 0.0357577 2.81993e-06 Force max component initial, final = 0.0349957 2.28678e-06 Final line search alpha, max atom move = 1 2.28678e-06 Iterations, force evaluations = 659 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8197 | 9.8197 | 9.8197 | 0.0 | 94.12 Neigh | 0.039424 | 0.039424 | 0.039424 | 0.0 | 0.38 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 1.18 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.4495 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 26485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26485 -8.1425347 -8.1425347 2.7113997 -0.64789255 0.12905545 8.6530363 -8.1425347 0 26500 -8.1425704 -8.1425704 -0.16902305 1.9325469 -1.964421 -0.47519511 -8.1425704 0 26600 -8.1425764 -8.1425764 0.16054742 0.18739595 0.13057935 0.16366698 -8.1425764 0 26700 -8.1425765 -8.1425765 -0.013356655 -0.01851321 -0.0015857849 -0.019970969 -8.1425765 0 26800 -8.1425765 -8.1425765 0.0081215306 -0.0094461039 0.016637853 0.017172842 -8.1425765 0 26900 -8.1425765 -8.1425765 -4.5962677e-05 0.00072166326 -0.0002408 -0.00061875129 -8.1425765 0 27000 -8.1425765 -8.1425765 7.5271463e-05 -3.6135613e-05 7.6569649e-05 0.00018538035 -8.1425765 0 27029 -8.1425765 -8.1425765 1.1045384e-05 1.9848606e-05 -2.9779077e-05 4.3066623e-05 -8.1425765 0 Loop time of 8.6255 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 = -8.14253470425 -8.14257648865 -8.14257648865 Force two-norm initial, final = 0.0238688 1.52472e-07 Force max component initial, final = 0.0233546 1.16238e-07 Final line search alpha, max atom move = 1 1.16238e-07 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0622 | 8.0622 | 8.0622 | 0.0 | 93.47 Neigh | 0.02438 | 0.02438 | 0.02438 | 0.0 | 0.28 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 1.18 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.25 Other | | 0.4153 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 27029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27029 -8.1419152 -8.1419152 1.3818636 -0.44883513 0.064250055 4.5301758 -8.1419152 0 27100 -8.1419264 -8.1419264 0.26115382 0.065768741 0.64456154 0.073131169 -8.1419264 0 27200 -8.1419269 -8.1419269 0.0021033972 -0.022454034 0.028712038 5.2187458e-05 -8.1419269 0 27300 -8.1419269 -8.1419269 -0.020364207 -0.036396077 -0.011724674 -0.01297187 -8.1419269 0 27400 -8.1419269 -8.1419269 -0.0010657352 0.0030924373 -0.0060363462 -0.00025329683 -8.1419269 0 27500 -8.1419269 -8.1419269 0.002493017 0.0019758882 0.0027132572 0.0027899057 -8.1419269 0 27600 -8.1419269 -8.1419269 5.0388047e-06 1.3785378e-05 2.8484548e-05 -2.7153513e-05 -8.1419269 0 27642 -8.1419269 -8.1419269 4.7896522e-07 2.0958832e-08 3.0258021e-07 1.1133566e-06 -8.1419269 0 Loop time of 9.67917 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 = -8.14191522447 -8.14192689277 -8.14192689277 Force two-norm initial, final = 0.0125215 4.7169e-09 Force max component initial, final = 0.0122289 3.00543e-09 Final line search alpha, max atom move = 1 3.00543e-09 Iterations, force evaluations = 613 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3608 | 9.3608 | 9.3608 | 0.0 | 96.71 Neigh | 0.02308 | 0.02308 | 0.02308 | 0.0 | 0.24 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 1.07 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 0.1898 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 27642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27642 -8.1418401 -8.1418401 0.18203957 -0.094147473 0.043149404 0.59711676 -8.1418401 0 27700 -8.1418403 -8.1418403 -0.023224542 0.00013987869 -0.0059941187 -0.063819385 -8.1418403 0 27800 -8.1418403 -8.1418403 -0.0065362063 -0.0030664239 -0.0034803297 -0.013061865 -8.1418403 0 27893 -8.1418403 -8.1418403 -1.6528558e-07 0.00030133253 0.00023117665 -0.00053300504 -8.1418403 0 Loop time of 3.95158 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14184005329 -8.14184026005 -8.14184026005 Force two-norm initial, final = 0.00166618 1.99404e-06 Force max component initial, final = 0.001612 1.43892e-06 Final line search alpha, max atom move = 1 1.43892e-06 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.796 | 3.796 | 3.796 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029455 | 0.029455 | 0.029455 | 0.0 | 0.75 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.01 Other | | 0.1255 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 27893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27893 -8.1423091 -8.1423091 -0.98350333 0.25062506 0.022179851 -3.2233149 -8.1423091 0 27900 -8.1423131 -8.1423131 -0.24222429 -0.21044462 -0.35860914 -0.15761913 -8.1423131 0 28000 -8.1423152 -8.1423152 0.012068153 0.001510471 0.022519279 0.01217471 -8.1423152 0 28100 -8.1423152 -8.1423152 0.0030337546 -0.0017812954 0.011019084 -0.0001365251 -8.1423152 0 28200 -8.1423152 -8.1423152 -0.0062726216 -0.0031264024 -0.013364228 -0.0023272346 -8.1423152 0 28295 -8.1423152 -8.1423152 -4.0465872e-05 8.4512852e-05 -0.00015145367 -5.44568e-05 -8.1423152 0 Loop time of 6.34389 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14230905899 -8.14231518407 -8.14231518407 Force two-norm initial, final = 0.00889266 8.34371e-07 Force max component initial, final = 0.00870189 4.08853e-07 Final line search alpha, max atom move = 0.5 2.04426e-07 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6985 | 5.6985 | 5.6985 | 0.0 | 89.83 Neigh | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.02 Comm | 0.1578 | 0.1578 | 0.1578 | 0.0 | 2.49 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.4852 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 28295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28295 -8.1433302 -8.1433302 -2.1851239 0.46559437 -0.029850522 -6.9911156 -8.1433302 0 28300 -8.1433493 -8.1433493 0.014485963 -0.76772283 2.2542358 -1.443055 -8.1433493 0 28400 -8.1433591 -8.1433591 0.12355206 0.22275644 -0.049495111 0.19739486 -8.1433591 0 28500 -8.1433594 -8.1433594 0.042315883 -0.008642891 0.089489626 0.046100914 -8.1433594 0 28600 -8.1433595 -8.1433595 0.01219477 0.02630543 -0.0024365709 0.01271545 -8.1433595 0 28700 -8.1433596 -8.1433596 0.0061540076 0.0078364458 0.003636782 0.0069887949 -8.1433596 0 28788 -8.1433596 -8.1433596 0.00024746587 0.00098467123 0.0001143516 -0.00035662524 -8.1433596 0 Loop time of 7.84488 on 1 procs for 493 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14333016926 -8.14335955057 -8.14335955057 Force two-norm initial, final = 0.0192724 3.05974e-06 Force max component initial, final = 0.0188726 2.65776e-06 Final line search alpha, max atom move = 1 2.65776e-06 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2037 | 7.2037 | 7.2037 | 0.0 | 91.83 Neigh | 0.043611 | 0.043611 | 0.043611 | 0.0 | 0.56 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 1.48 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.48 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 28788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28788 -8.1449169 -8.1449169 -3.363913 0.67164147 -0.066239946 -10.69714 -8.1449169 0 28800 -8.1449722 -8.1449722 -0.25368489 -0.093617189 -0.00038908317 -0.66704839 -8.1449722 0 28900 -8.1449848 -8.1449848 0.46330053 0.14534489 0.8937014 0.3508553 -8.1449848 0 29000 -8.1449868 -8.1449868 -0.010366402 -0.11733556 -0.056661342 0.1428977 -8.1449868 0 29100 -8.144987 -8.144987 0.063783772 0.10829785 0.018985476 0.064067996 -8.144987 0 29200 -8.144987 -8.144987 0.0083187183 0.0016041596 0.0056767082 0.017675287 -8.144987 0 29300 -8.144987 -8.144987 0.0035580664 -0.018274637 0.01050093 0.018447906 -8.144987 0 29400 -8.144987 -8.144987 0.010667006 -0.0025924382 0.014247104 0.020346354 -8.144987 0 29500 -8.144987 -8.144987 0.0001024337 0.00038210677 0.00049929599 -0.00057410166 -8.144987 0 29600 -8.144987 -8.144987 -0.00051871548 -0.0061777982 0.0042322185 0.00038943326 -8.144987 0 29628 -8.144987 -8.144987 0.0004520089 -0.00015700388 0.00084087261 0.00067215796 -8.144987 0 Loop time of 13.2733 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14491693811 -8.14498703983 -8.14498703983 Force two-norm initial, final = 0.0294815 2.99981e-06 Force max component initial, final = 0.0288732 2.26922e-06 Final line search alpha, max atom move = 1 2.26922e-06 Iterations, force evaluations = 840 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 92.16 Neigh | 0.02459 | 0.02459 | 0.02459 | 0.0 | 0.19 Comm | 0.22687 | 0.22687 | 0.22687 | 0.0 | 1.71 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.01 Other | | 0.7872 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 29628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29628 -8.1470989 -8.1470989 -4.5085584 0.89799737 -0.072436072 -14.351237 -8.1470989 0 29700 -8.1472231 -8.1472231 0.53000544 0.43123611 0.86733437 0.29144583 -8.1472231 0 29800 -8.1472265 -8.1472265 0.065545954 0.15733278 0.24299846 -0.20369338 -8.1472265 0 29900 -8.1472271 -8.1472271 -0.12502832 -0.031374766 -0.14570951 -0.19800068 -8.1472271 0 30000 -8.1472275 -8.1472275 -0.022131629 -0.059680877 -0.048643297 0.041929288 -8.1472275 0 30100 -8.1472276 -8.1472276 -0.0022928138 0.013320179 0.0093487747 -0.029547396 -8.1472276 0 30200 -8.1472276 -8.1472276 0.010180082 -0.0038698952 -0.0020328118 0.036442953 -8.1472276 0 30300 -8.1472276 -8.1472276 -0.0080428261 -0.0051764048 -0.0054466237 -0.01350545 -8.1472276 0 30400 -8.1472276 -8.1472276 -1.2582993e-05 0.00068838518 0.0019589971 -0.0026851312 -8.1472276 0 30500 -8.1472276 -8.1472276 0.00050359917 -0.0020118756 0.00053575261 0.0029869205 -8.1472276 0 30600 -8.1472276 -8.1472276 -0.00021490419 -0.00014670157 -0.00016524251 -0.0003327685 -8.1472276 0 30700 -8.1472276 -8.1472276 -5.0115001e-05 -0.00098671646 -5.6351149e-05 0.00089272261 -8.1472276 0 30800 -8.1472276 -8.1472276 0.00057514739 0.0004540468 0.00052144147 0.0007499539 -8.1472276 0 30900 -8.1472276 -8.1472276 8.3350541e-07 3.6048011e-06 8.2220925e-07 -1.9264941e-06 -8.1472276 0 30934 -8.1472276 -8.1472276 -1.1386525e-06 -2.3171461e-07 -1.2096305e-06 -1.9746125e-06 -8.1472276 0 Loop time of 20.6652 on 1 procs for 1306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14709891275 -8.14722758267 -8.14722758267 Force two-norm initial, final = 0.0395507 6.28441e-09 Force max component initial, final = 0.0387283 5.32864e-09 Final line search alpha, max atom move = 1 5.32864e-09 Iterations, force evaluations = 1306 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.224 | 19.224 | 19.224 | 0.0 | 93.02 Neigh | 0.084222 | 0.084222 | 0.084222 | 0.0 | 0.41 Comm | 0.20806 | 0.20806 | 0.20806 | 0.0 | 1.01 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.019125 | 0.019125 | 0.019125 | 0.0 | 0.09 Other | | 1.13 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 30934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30934 -8.1499185 -8.1499185 -5.7808169 0.9893721 -0.13575912 -18.196064 -8.1499185 0 31000 -8.1501112 -8.1501112 0.31895817 0.82610482 0.85520862 -0.72443892 -8.1501112 0 31100 -8.150122 -8.150122 -0.19612587 -0.73567194 0.026679052 0.12061526 -8.150122 0 31200 -8.1501252 -8.1501252 -0.14199257 -0.35379379 0.062347218 -0.13453115 -8.1501252 0 31300 -8.1501273 -8.1501273 -0.02400786 -0.14519738 0.17920911 -0.10603531 -8.1501273 0 31400 -8.1501276 -8.1501276 -0.045330311 -0.059988908 -0.029559539 -0.046442487 -8.1501276 0 31500 -8.1501276 -8.1501276 0.002501183 0.015155723 0.023201079 -0.030853253 -8.1501276 0 31600 -8.1501276 -8.1501276 0.0095339835 0.01167089 0.0071996888 0.0097313713 -8.1501276 0 31700 -8.1501276 -8.1501276 0.0025001751 0.0089887177 0.0014059625 -0.002894155 -8.1501276 0 31800 -8.1501276 -8.1501276 0.00061908633 -0.00073120728 0.0022830179 0.00030544837 -8.1501276 0 31900 -8.1501276 -8.1501276 -0.00028124315 -0.00032773814 -0.00024524478 -0.00027074653 -8.1501276 0 31941 -8.1501276 -8.1501276 3.3297162e-05 6.2552664e-05 2.97336e-05 7.6052224e-06 -8.1501276 0 Loop time of 15.963 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 = -8.14991847602 -8.15012759415 -8.15012759415 Force two-norm initial, final = 0.0501072 2.31649e-07 Force max component initial, final = 0.0490904 1.68695e-07 Final line search alpha, max atom move = 1 1.68695e-07 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.861 | 14.861 | 14.861 | 0.0 | 93.09 Neigh | 0.027216 | 0.027216 | 0.027216 | 0.0 | 0.17 Comm | 0.35197 | 0.35197 | 0.35197 | 0.0 | 2.20 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 0.01 Other | | 0.7207 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 31941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31941 -8.1534319 -8.1534319 -6.9719128 1.0480099 -0.12000952 -21.843739 -8.1534319 0 32000 -8.1537286 -8.1537286 -0.44980099 -0.59717512 -0.91900119 0.16677333 -8.1537286 0 32100 -8.153737 -8.153737 -0.075021778 -0.61862542 0.15460303 0.23895705 -8.153737 0 32200 -8.1537388 -8.1537388 -0.10095447 -0.50495702 0.38534266 -0.18324904 -8.1537388 0 32300 -8.1537394 -8.1537394 0.050052362 0.053856994 0.045528243 0.050771849 -8.1537394 0 32400 -8.1537394 -8.1537394 0.012954756 0.020334819 0.014166852 0.0043625965 -8.1537394 0 32500 -8.1537394 -8.1537394 0.0043387098 0.0029140601 0.0060859505 0.0040161187 -8.1537394 0 32600 -8.1537395 -8.1537395 0.00048484261 0.00046854687 0.00059351036 0.0003924706 -8.1537395 0 32653 -8.1537395 -8.1537395 -7.9069588e-06 -8.2549572e-06 -7.8150394e-06 -7.65088e-06 -8.1537395 0 Loop time of 11.3107 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15343191287 -8.15373945226 -8.15373945226 Force two-norm initial, final = 0.0601326 1.08269e-07 Force max component initial, final = 0.0589105 2.75185e-08 Final line search alpha, max atom move = 0.5 1.37593e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 94.36 Neigh | 0.0093396 | 0.0093396 | 0.0093396 | 0.0 | 0.08 Comm | 0.063417 | 0.063417 | 0.063417 | 0.0 | 0.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.01 Other | | 0.5635 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 32653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32653 -8.1576862 -8.1576862 -8.1816154 0.97215491 -0.075177345 -25.441824 -8.1576862 0 32700 -8.1580991 -8.1580991 0.032502934 0.060628794 -0.14341953 0.18029954 -8.1580991 0 32800 -8.1581084 -8.1581084 0.14729898 0.39657855 0.18655537 -0.14123697 -8.1581084 0 32900 -8.15811 -8.15811 0.19094612 0.43446047 0.064018587 0.074359287 -8.15811 0 33000 -8.1581111 -8.1581111 -0.14616334 -0.13722017 -0.25384175 -0.047428115 -8.1581111 0 33100 -8.1581119 -8.1581119 0.025648895 -0.054417047 0.0046029336 0.1267608 -8.1581119 0 33200 -8.158112 -8.158112 0.0085143666 0.0045986199 -0.015891496 0.036835976 -8.158112 0 33300 -8.158112 -8.158112 0.0018607542 -0.0032754999 0.0007094635 0.0081482991 -8.158112 0 33400 -8.158112 -8.158112 -0.0026568892 -0.0034203929 -0.00091190335 -0.0036383713 -8.158112 0 33495 -8.158112 -8.158112 -0.00059310501 -0.00069228 -0.00043029121 -0.00065674382 -8.158112 0 Loop time of 13.3621 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 = -8.15768618823 -8.15811196377 -8.15811196377 Force two-norm initial, final = 0.0700086 3.04749e-06 Force max component initial, final = 0.0685853 1.86522e-06 Final line search alpha, max atom move = 1 1.86522e-06 Iterations, force evaluations = 842 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 95.45 Neigh | 0.069094 | 0.069094 | 0.069094 | 0.0 | 0.52 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 1.00 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 0.01 Other | | 0.4028 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 33495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33495 -8.1627227 -8.1627227 -9.3895988 0.71811523 0.018971698 -28.905883 -8.1627227 0 33500 -8.1630773 -8.1630773 -10.695566 -5.7392752 -5.4768023 -20.870622 -8.1630773 0 33600 -8.163283 -8.163283 -0.022015406 -0.41328035 0.14778169 0.19945245 -8.163283 0 33700 -8.1632837 -8.1632837 0.010278761 -0.015855738 0.032312619 0.014379403 -8.1632837 0 33800 -8.1632838 -8.1632838 0.0022408288 0.0032715707 0.001234617 0.0022162987 -8.1632838 0 33900 -8.1632838 -8.1632838 -0.00061420418 -0.00055585287 -0.00064070493 -0.00064605475 -8.1632838 0 33967 -8.1632838 -8.1632838 -8.1098043e-05 -8.9772704e-05 -7.9456627e-05 -7.40648e-05 -8.1632838 0 Loop time of 7.51737 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16272265763 -8.16328376872 -8.16328376872 Force two-norm initial, final = 0.079509 4.82804e-07 Force max component initial, final = 0.0778856 2.41739e-07 Final line search alpha, max atom move = 1 2.41739e-07 Iterations, force evaluations = 472 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8888 | 6.8888 | 6.8888 | 0.0 | 91.64 Neigh | 0.056234 | 0.056234 | 0.056234 | 0.0 | 0.75 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 1.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.01 Other | | 0.4549 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 33967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33967 -8.1685575 -8.1685575 -10.546262 0.23387958 0.19675358 -32.069419 -8.1685575 0 34000 -8.1692047 -8.1692047 -0.056996286 0.19899671 0.14657831 -0.51656388 -8.1692047 0 34100 -8.169259 -8.169259 0.093520039 -0.12464403 0.039320503 0.36588365 -8.169259 0 34200 -8.1692618 -8.1692618 -0.07697161 0.058144325 -0.066200814 -0.22285834 -8.1692618 0 34300 -8.1692622 -8.1692622 0.058829661 0.046167717 -0.0030811826 0.13340245 -8.1692622 0 34400 -8.1692627 -8.1692627 0.017759674 -0.031021679 0.063660984 0.020639717 -8.1692627 0 34500 -8.1692628 -8.1692628 0.00059965719 -0.041561493 0.036454563 0.0069059017 -8.1692628 0 34600 -8.1692628 -8.1692628 -0.0015749895 -0.0077779961 0.0022224036 0.00083062396 -8.1692628 0 34700 -8.1692628 -8.1692628 0.0030227047 0.003601304 0.0035938044 0.0018730059 -8.1692628 0 34800 -8.1692628 -8.1692628 -2.9824035e-05 -5.8404274e-05 -7.4866436e-05 4.3798607e-05 -8.1692628 0 34900 -8.1692628 -8.1692628 2.2563971e-07 -1.0718362e-06 -2.7957694e-06 4.5445248e-06 -8.1692628 0 35000 -8.1692628 -8.1692628 3.1923411e-06 -1.8656686e-07 -4.415451e-06 1.4179041e-05 -8.1692628 0 35024 -8.1692628 -8.1692628 -3.8845867e-10 -4.5704444e-08 4.8632239e-08 -4.0931711e-09 -8.1692628 0 Loop time of 16.7285 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16855752758 -8.1692627565 -8.1692627565 Force two-norm initial, final = 0.0881915 9.20227e-10 Force max component initial, final = 0.0863621 1.80326e-10 Final line search alpha, max atom move = 0.5 9.01629e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.066 | 16.066 | 16.066 | 0.0 | 96.04 Neigh | 0.072831 | 0.072831 | 0.072831 | 0.0 | 0.44 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.92 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.14 Other | | 0.4132 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 35024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35024 -8.1751493 -8.1751493 -11.578352 -0.59427212 0.50913812 -34.649923 -8.1751493 0 35100 -8.1759692 -8.1759692 -0.61420381 -0.95014146 -0.70652367 -0.18594631 -8.1759692 0 35200 -8.1759844 -8.1759844 0.000936889 -0.0060403932 0.15110335 -0.14225229 -8.1759844 0 35300 -8.1759898 -8.1759898 -0.022739658 0.022877057 -0.028976021 -0.062120009 -8.1759898 0 35400 -8.1759899 -8.1759899 -0.018490389 -0.012669738 0.0046042089 -0.047405637 -8.1759899 0 35500 -8.1759899 -8.1759899 0.0051715408 0.0080115298 0.0017616701 0.0057414225 -8.1759899 0 35600 -8.1759899 -8.1759899 0.00047847404 -0.003224653 0.0035224678 0.0011376073 -8.1759899 0 35700 -8.1759899 -8.1759899 0.00021348378 -0.0019534849 0.0014753585 0.0011185777 -8.1759899 0 35730 -8.1759899 -8.1759899 -1.2195634e-07 6.4817244e-07 -1.9483748e-06 9.3433331e-07 -8.1759899 0 Loop time of 11.3313 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17514934977 -8.17598992161 -8.17598992161 Force two-norm initial, final = 0.0953141 2.74839e-07 Force max component initial, final = 0.0932551 7.05402e-08 Final line search alpha, max atom move = 0.5 3.52701e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 92.98 Neigh | 0.16009 | 0.16009 | 0.16009 | 0.0 | 1.41 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 0.90 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.19 Other | | 0.5117 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 32 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 : 35730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35730 -8.1823457 -8.1823457 -12.304971 -1.8125025 1.0476128 -36.150023 -8.1823457 0 35800 -8.1832644 -8.1832644 0.71594407 -1.6188541 4.7772246 -1.0105384 -8.1832644 0 35900 -8.1832807 -8.1832807 0.2663374 0.22028017 0.3783568 0.20037523 -8.1832807 0 36000 -8.183281 -8.183281 -0.019850454 -0.042835339 0.0177831 -0.034499124 -8.183281 0 36100 -8.1832811 -8.1832811 0.0076788902 0.04237884 0.0080539182 -0.027396088 -8.1832811 0 36200 -8.1832811 -8.1832811 0.00011231893 1.2015387e-05 -7.9044165e-06 0.00033284583 -8.1832811 0 36300 -8.1832811 -8.1832811 3.6556976e-05 0.00011293822 -1.0134548e-05 6.8672504e-06 -8.1832811 0 36347 -8.1832811 -8.1832811 -3.8216603e-06 -1.9249101e-05 1.1871093e-08 7.7722494e-06 -8.1832811 0 Loop time of 9.91201 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 = -8.18234565515 -8.18328105477 -8.18328105477 Force two-norm initial, final = 0.0995899 5.58841e-08 Force max component initial, final = 0.0972303 5.17331e-08 Final line search alpha, max atom move = 1 5.17331e-08 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.444 | 9.444 | 9.444 | 0.0 | 95.28 Neigh | 0.14379 | 0.14379 | 0.14379 | 0.0 | 1.45 Comm | 0.085742 | 0.085742 | 0.085742 | 0.0 | 0.87 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.01 Other | | 0.2369 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 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 : 36347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36347 -8.1898159 -8.1898159 -12.428187 -3.3075182 1.8959909 -35.873035 -8.1898159 0 36400 -8.1907176 -8.1907176 -4.1948844 -1.1420722 -7.2904366 -4.1521445 -8.1907176 0 36500 -8.1907514 -8.1907514 0.0040427595 -0.15667443 0.22668651 -0.057883805 -8.1907514 0 36600 -8.1907518 -8.1907518 0.0081452085 -0.031809669 0.050101422 0.0061438722 -8.1907518 0 36700 -8.1907519 -8.1907519 0.0140373 0.037930818 0.16993267 -0.16575159 -8.1907519 0 36800 -8.190752 -8.190752 0.0031432007 0.012348173 -0.0032917841 0.00037321323 -8.190752 0 36900 -8.190752 -8.190752 -0.0099858754 -0.0026374749 -0.015832294 -0.011487858 -8.190752 0 37000 -8.190752 -8.190752 0.0033409526 0.0027456327 -0.0044387554 0.01171598 -8.190752 0 37100 -8.190752 -8.190752 -0.00039294035 7.6946182e-05 -2.7375278e-05 -0.001228392 -8.190752 0 37200 -8.190752 -8.190752 -0.00054558787 -0.00050789878 -0.00045825235 -0.00067061248 -8.190752 0 37300 -8.190752 -8.190752 -0.00040660679 -0.00067079926 -0.00050704542 -4.1975679e-05 -8.190752 0 37400 -8.190752 -8.190752 -1.6689133e-05 -4.4103086e-05 -1.8010965e-05 1.2046653e-05 -8.190752 0 37416 -8.190752 -8.190752 1.1112923e-06 1.725133e-05 -9.5143659e-06 -4.403087e-06 -8.190752 0 Loop time of 17.0559 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18981594247 -8.1907519891 -8.1907519891 Force two-norm initial, final = 0.0992196 1.20335e-07 Force max component initial, final = 0.0964224 4.63354e-08 Final line search alpha, max atom move = 0.5 2.31677e-08 Iterations, force evaluations = 1069 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 91.66 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 1.16 Comm | 0.35115 | 0.35115 | 0.35115 | 0.0 | 2.06 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0023324 | 0.0023324 | 0.0023324 | 0.0 | 0.01 Other | | 0.8704 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 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 : 37416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37416 -8.196962 -8.196962 -11.610032 -5.0948176 3.1705069 -32.905785 -8.196962 0 37500 -8.197733 -8.197733 -0.036903395 1.0230844 -0.58246294 -0.55133164 -8.197733 0 37600 -8.1977547 -8.1977547 0.32991507 0.045906894 0.22820306 0.71563526 -8.1977547 0 37700 -8.1977566 -8.1977566 -0.03459444 -0.1747282 0.096120832 -0.025175948 -8.1977566 0 37800 -8.1977568 -8.1977568 0.034038955 0.021361728 0.013848762 0.066906375 -8.1977568 0 37900 -8.1977569 -8.1977569 0.025588779 -0.018633804 0.051513147 0.043886994 -8.1977569 0 38000 -8.1977569 -8.1977569 0.022469447 -0.033589618 0.055396352 0.045601609 -8.1977569 0 38100 -8.1977569 -8.1977569 0.000181353 -0.0007554876 0.00074340348 0.00055614314 -8.1977569 0 38124 -8.1977569 -8.1977569 0.00072582308 0.0018488562 0.00083834674 -0.00050973372 -8.1977569 0 Loop time of 11.3005 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19696202359 -8.19775694878 -8.19775694878 Force two-norm initial, final = 0.0919758 5.66441e-06 Force max component initial, final = 0.0883917 4.96337e-06 Final line search alpha, max atom move = 1 4.96337e-06 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 92.50 Neigh | 0.13031 | 0.13031 | 0.13031 | 0.0 | 1.15 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 1.33 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.16 Other | | 0.5492 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 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 : 38124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38124 -8.2029231 -8.2029231 -9.4955699 -6.9174106 4.9077807 -26.47708 -8.2029231 0 38200 -8.2034339 -8.2034339 -0.048089335 -0.073621339 0.046013245 -0.11665991 -8.2034339 0 38300 -8.2034375 -8.2034375 -0.024435324 -0.028531562 0.0013808515 -0.046155261 -8.2034375 0 38400 -8.2034376 -8.2034376 -0.011988049 0.030411104 -0.016888654 -0.049486595 -8.2034376 0 38500 -8.2034376 -8.2034376 0.0029556788 -0.0027244228 0.0067661263 0.0048253328 -8.2034376 0 38600 -8.2034376 -8.2034376 -0.0040149475 0.00052729967 -0.0088779344 -0.0036942079 -8.2034376 0 38700 -8.2034376 -8.2034376 -0.001262694 0.00056501318 -0.0052761891 0.00092309394 -8.2034376 0 38800 -8.2034376 -8.2034376 2.5897512e-05 1.0382532e-05 3.2644437e-05 3.4665567e-05 -8.2034376 0 38900 -8.2034376 -8.2034376 -6.4279387e-07 -5.1990095e-07 -7.6234334e-07 -6.4613733e-07 -8.2034376 0 38960 -8.2034376 -8.2034376 -1.2096301e-07 -2.3924981e-08 -2.6705757e-07 -7.1906468e-08 -8.2034376 0 Loop time of 13.279 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20292311367 -8.20343760275 -8.20343760275 Force two-norm initial, final = 0.0763632 7.46173e-10 Force max component initial, final = 0.0710841 7.16575e-10 Final line search alpha, max atom move = 1 7.16575e-10 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.394 | 12.394 | 12.394 | 0.0 | 93.33 Neigh | 0.15247 | 0.15247 | 0.15247 | 0.0 | 1.15 Comm | 0.18639 | 0.18639 | 0.18639 | 0.0 | 1.40 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 0.01 Other | | 0.5444 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 Neighbor list builds = 21 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 : 38960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38960 -8.2067901 -8.2067901 -6.0662812 -8.3898888 6.9225796 -16.731534 -8.2067901 0 39000 -8.2069841 -8.2069841 0.16895693 0.23666288 0.39230706 -0.12209914 -8.2069841 0 39100 -8.2069952 -8.2069952 -0.0070290017 0.0028181536 -0.052923126 0.029017967 -8.2069952 0 39200 -8.2069954 -8.2069954 -0.0010470639 0.048118128 0.013769436 -0.065028756 -8.2069954 0 39300 -8.2069955 -8.2069955 0.039588804 0.029057079 0.055912578 0.033796755 -8.2069955 0 39400 -8.2069955 -8.2069955 0.0012554213 0.00048201331 0.00065775254 0.002626498 -8.2069955 0 39500 -8.2069955 -8.2069955 0.0065931836 0.0085090361 0.0047384243 0.0065320905 -8.2069955 0 39600 -8.2069955 -8.2069955 0.00018129839 -0.00050794773 0.0010476319 4.211051e-06 -8.2069955 0 39666 -8.2069955 -8.2069955 -5.0123517e-06 -6.2047971e-06 -4.7049893e-06 -4.1272686e-06 -8.2069955 0 Loop time of 11.229 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20679005628 -8.20699553771 -8.20699553771 Force two-norm initial, final = 0.0545466 3.79519e-07 Force max component initial, final = 0.0449013 6.97297e-08 Final line search alpha, max atom move = 0.5 3.48649e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 93.63 Neigh | 0.006587 | 0.006587 | 0.006587 | 0.0 | 0.06 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 1.10 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.01 Other | | 0.5829 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 39666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39666 -8.2080944 -8.2080944 -2.0628912 -9.430325 8.7216276 -5.4799763 -8.2080944 0 39700 -8.2081203 -8.2081203 -0.013066899 -0.06002246 -0.0066253381 0.027447101 -8.2081203 0 39800 -8.2081216 -8.2081216 -0.0015857689 0.0063119097 -0.0029360281 -0.0081331883 -8.2081216 0 39900 -8.2081216 -8.2081216 -0.001593751 -0.0011626109 -0.0021691682 -0.001449474 -8.2081216 0 40000 -8.2081216 -8.2081216 -8.5252317e-05 -4.8044198e-05 -0.00021652764 8.8148888e-06 -8.2081216 0 40019 -8.2081216 -8.2081216 -7.6406313e-06 -8.7037602e-05 5.5172699e-05 8.9430093e-06 -8.2081216 0 Loop time of 5.65233 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20809437245 -8.20812161117 -8.20812161117 Force two-norm initial, final = 0.0376214 3.34006e-07 Force max component initial, final = 0.0253012 2.3356e-07 Final line search alpha, max atom move = 0.5 1.1678e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2592 | 5.2592 | 5.2592 | 0.0 | 93.05 Neigh | 0.062263 | 0.062263 | 0.062263 | 0.0 | 1.10 Comm | 0.090762 | 0.090762 | 0.090762 | 0.0 | 1.61 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.2391 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 Neighbor list builds = 8 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 : 40019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40019 -8.2077604 -8.2077604 0.67940037 0.12984111 0.11869968 1.7896603 -8.2077604 0 40100 -8.2077626 -8.2077626 -0.039885338 -0.020584455 -0.10899068 0.0099191173 -8.2077626 0 40200 -8.2077626 -8.2077626 0.00034337786 -0.00066902681 -0.00079850001 0.0024976604 -8.2077626 0 40300 -8.2077626 -8.2077626 0.0022793741 0.0023708832 0.00097368543 0.0034935536 -8.2077626 0 40400 -8.2077626 -8.2077626 -0.00034009022 -0.00029170518 0.00012593829 -0.00085450377 -8.2077626 0 40440 -8.2077626 -8.2077626 -0.00012623846 -0.00019173458 -7.3169742e-05 -0.00011381104 -8.2077626 0 Loop time of 6.66923 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20776044311 -8.207762593 -8.207762593 Force two-norm initial, final = 0.00495044 6.78887e-07 Force max component initial, final = 0.00480122 5.14392e-07 Final line search alpha, max atom move = 1 5.14392e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2763 | 6.2763 | 6.2763 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076457 | 0.076457 | 0.076457 | 0.0 | 1.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.01 Other | | 0.3155 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 40440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40440 -8.2066737 -8.2066737 2.046229 -8.9665697 9.6988541 5.4064027 -8.2066737 0 40500 -8.2066991 -8.2066991 -0.022557996 -0.1188563 -0.15657573 0.20775805 -8.2066991 0 40600 -8.2066994 -8.2066994 0.023057831 0.0017702457 0.0099243542 0.057478892 -8.2066994 0 40700 -8.2066994 -8.2066994 0.019423046 0.018872879 0.022788923 0.016607337 -8.2066994 0 40800 -8.2066995 -8.2066995 -0.00029754695 0.0033068384 -0.0019065491 -0.0022929302 -8.2066995 0 40900 -8.2066995 -8.2066995 0.00017999612 -0.0013772556 0.0030311815 -0.0011139375 -8.2066995 0 40994 -8.2066995 -8.2066995 -1.2096575e-05 -7.3326765e-05 6.1583081e-05 -2.4546042e-05 -8.2066995 0 Loop time of 8.81765 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 = -8.20667371569 -8.20669945374 -8.20669945374 Force two-norm initial, final = 0.0384361 3.39294e-07 Force max component initial, final = 0.0260203 1.96793e-07 Final line search alpha, max atom move = 1 1.96793e-07 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3982 | 8.3982 | 8.3982 | 0.0 | 95.24 Neigh | 0.0026159 | 0.0026159 | 0.0026159 | 0.0 | 0.03 Comm | 0.06102 | 0.06102 | 0.06102 | 0.0 | 0.69 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.01 Other | | 0.3545 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 40994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40994 -8.2042045 -8.2042045 4.6512081 -8.014235 9.6509103 12.316949 -8.2042045 0 41000 -8.2042741 -8.2042741 4.4154937 0.55008707 9.8619974 2.8343965 -8.2042741 0 41100 -8.2043027 -8.2043027 -0.13655036 -0.56324233 -0.11089556 0.2644868 -8.2043027 0 41200 -8.2043054 -8.2043054 0.0058892031 0.10671907 0.0076379765 -0.096689437 -8.2043054 0 41300 -8.2043062 -8.2043062 0.00024603873 -0.0069012466 -0.013210145 0.020849508 -8.2043062 0 41400 -8.2043062 -8.2043062 -0.0016759711 -0.0014099665 -0.0012932831 -0.0023246637 -8.2043062 0 41500 -8.2043062 -8.2043062 0.0016878314 4.1926107e-05 -0.00050517868 0.0055267468 -8.2043062 0 41600 -8.2043062 -8.2043062 5.2760306e-05 0.00010259238 0.00013051309 -7.482455e-05 -8.2043062 0 41691 -8.2043062 -8.2043062 7.9831157e-06 2.0650603e-05 2.3953493e-05 -2.0654749e-05 -8.2043062 0 Loop time of 11.104 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20420445326 -8.20430616076 -8.20430616076 Force two-norm initial, final = 0.0477846 1.0215e-07 Force max component initial, final = 0.0330467 6.42662e-08 Final line search alpha, max atom move = 1 6.42662e-08 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 93.27 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 0.38 Comm | 0.20177 | 0.20177 | 0.20177 | 0.0 | 1.82 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.038279 | 0.038279 | 0.038279 | 0.0 | 0.34 Other | | 0.4653 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 41691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41691 -8.2011945 -8.2011945 5.7581741 -6.7950006 8.7208522 15.348671 -8.2011945 0 41700 -8.201301 -8.201301 0.55921664 0.091501456 1.3423741 0.24377438 -8.201301 0 41800 -8.2013452 -8.2013452 0.0072826711 -0.11104069 -0.071333208 0.20422191 -8.2013452 0 41900 -8.2013453 -8.2013453 -0.029352129 -0.033611991 -0.011625049 -0.042819346 -8.2013453 0 42000 -8.2013453 -8.2013453 0.0051561977 0.0030719281 0.0048274629 0.0075692022 -8.2013453 0 42100 -8.2013453 -8.2013453 0.0040826961 0.0015495171 0.0067950272 0.0039035439 -8.2013453 0 42200 -8.2013453 -8.2013453 0.00107552 0.0056263833 -0.0027595034 0.00035968018 -8.2013453 0 42300 -8.2013453 -8.2013453 -0.0007391671 -0.0039205067 4.4529224e-05 0.0016584762 -8.2013453 0 42326 -8.2013453 -8.2013453 0.00076616342 0.00073553804 5.0863286e-05 0.0015120889 -8.2013453 0 Loop time of 10.0726 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20119451773 -8.20134526568 -8.20134526568 Force two-norm initial, final = 0.0516451 4.71386e-06 Force max component initial, final = 0.0411879 4.05742e-06 Final line search alpha, max atom move = 1 4.05742e-06 Iterations, force evaluations = 635 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4315 | 9.4315 | 9.4315 | 0.0 | 93.63 Neigh | 0.039472 | 0.039472 | 0.039472 | 0.0 | 0.39 Comm | 0.17878 | 0.17878 | 0.17878 | 0.0 | 1.77 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.22 Other | | 0.4009 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 42326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42326 -8.1982484 -8.1982484 5.7972775 -5.401668 7.3741373 15.419363 -8.1982484 0 42400 -8.1983944 -8.1983944 -0.14177812 -0.14598798 -0.2310136 -0.048332788 -8.1983944 0 42500 -8.1983972 -8.1983972 0.077826947 -0.18465528 0.3617656 0.056370515 -8.1983972 0 42600 -8.1983975 -8.1983975 0.0095369878 0.014958996 0.0038320439 0.0098199233 -8.1983975 0 42700 -8.1983976 -8.1983976 0.0029166522 0.0025781737 0.0047752684 0.0013965145 -8.1983976 0 42800 -8.1983976 -8.1983976 -0.00030132412 -9.8112427e-05 -0.00020868505 -0.0005971749 -8.1983976 0 42900 -8.1983976 -8.1983976 -6.9185391e-08 4.5667387e-08 -4.0742998e-07 1.5420642e-07 -8.1983976 0 43000 -8.1983976 -8.1983976 6.6902624e-08 6.5265128e-08 7.735808e-08 5.8084664e-08 -8.1983976 0 43100 -8.1983976 -8.1983976 3.0708161e-09 -5.3814114e-09 -2.0493547e-09 1.6643214e-08 -8.1983976 0 43116 -8.1983976 -8.1983976 1.9194664e-08 5.4201507e-09 3.2483077e-08 1.9680764e-08 -8.1983976 0 Loop time of 12.5673 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19824839126 -8.19839755153 -8.19839755153 Force two-norm initial, final = 0.0490415 1.0561e-10 Force max component initial, final = 0.0413864 8.71982e-11 Final line search alpha, max atom move = 1 8.71982e-11 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.875 | 11.875 | 11.875 | 0.0 | 94.49 Neigh | 0.046208 | 0.046208 | 0.046208 | 0.0 | 0.37 Comm | 0.13175 | 0.13175 | 0.13175 | 0.0 | 1.05 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.01 Other | | 0.5128 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 43116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43116 -8.195725 -8.195725 5.0583681 -4.074444 5.7849985 13.46455 -8.195725 0 43200 -8.1958376 -8.1958376 -0.085129789 -0.11129233 -0.02317046 -0.12092658 -8.1958376 0 43300 -8.195838 -8.195838 -0.096623865 -0.17944727 -0.031854082 -0.078570242 -8.195838 0 43400 -8.195838 -8.195838 0.0094505241 0.081659727 -0.03006829 -0.023239866 -8.195838 0 43500 -8.195838 -8.195838 0.00091101457 0.015065607 -0.0018435143 -0.010489049 -8.195838 0 43600 -8.195838 -8.195838 0.00079008093 0.00023478312 0.0003967244 0.0017387353 -8.195838 0 43700 -8.195838 -8.195838 -0.0016620063 -0.0018463677 -0.0019609275 -0.0011787236 -8.195838 0 43800 -8.195838 -8.195838 0.00014122318 0.00039939136 0.00010892168 -8.4643498e-05 -8.195838 0 43822 -8.195838 -8.195838 -8.3704804e-07 3.1733361e-07 -1.8092459e-06 -1.0192319e-06 -8.195838 0 Loop time of 11.1927 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19572501752 -8.19583803821 -8.19583803821 Force two-norm initial, final = 0.0416582 1.24625e-07 Force max component initial, final = 0.0361475 2.38471e-08 Final line search alpha, max atom move = 0.5 1.19235e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 96.96 Neigh | 0.0040846 | 0.0040846 | 0.0040846 | 0.0 | 0.04 Comm | 0.063256 | 0.063256 | 0.063256 | 0.0 | 0.57 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.2708 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 43822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43822 -8.1938137 -8.1938137 3.8445716 -2.850208 4.108155 10.275768 -8.1938137 0 43900 -8.1938796 -8.1938796 0.092238336 -0.18396084 0.17914378 0.28153207 -8.1938796 0 44000 -8.1938799 -8.1938799 0.019137868 0.0027908167 0.017715574 0.036907214 -8.1938799 0 44100 -8.19388 -8.19388 0.0047601229 0.0086307911 0.005069567 0.00058001069 -8.19388 0 44200 -8.19388 -8.19388 -0.045613276 -0.010625037 -0.081255105 -0.044959685 -8.19388 0 44300 -8.19388 -8.19388 0.00093098529 0.0011333211 0.00069156403 0.00096807075 -8.19388 0 44400 -8.19388 -8.19388 -0.00026021272 -0.00186945 0.0010857249 3.086918e-06 -8.19388 0 44500 -8.19388 -8.19388 -6.9705273e-06 3.4036171e-05 -2.5533022e-05 -2.9414731e-05 -8.19388 0 44514 -8.19388 -8.19388 4.9468703e-05 7.9954839e-05 0.00010373762 -3.5286351e-05 -8.19388 0 Loop time of 10.9352 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 = -8.19381370131 -8.19387998309 -8.19387998309 Force two-norm initial, final = 0.0313208 3.65596e-07 Force max component initial, final = 0.0275922 2.78589e-07 Final line search alpha, max atom move = 1 2.78589e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.471 | 10.471 | 10.471 | 0.0 | 95.75 Neigh | 0.019043 | 0.019043 | 0.019043 | 0.0 | 0.17 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.98 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.20 Other | | 0.3166 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 44514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44514 -8.1926085 -8.1926085 2.4336349 -1.7160979 2.5011526 6.5158499 -8.1926085 0 44600 -8.1926338 -8.1926338 0.30587838 0.50548282 0.44136226 -0.029209954 -8.1926338 0 44700 -8.192635 -8.192635 0.0078598512 -0.21865756 0.11110711 0.13113001 -8.192635 0 44800 -8.1926353 -8.1926353 0.030606185 0.15212578 -0.034758664 -0.025548564 -8.1926353 0 44900 -8.1926356 -8.1926356 0.0043482301 0.0093104612 -0.0065922512 0.01032648 -8.1926356 0 45000 -8.1926356 -8.1926356 0.0012619519 -0.0020317072 0.0049248665 0.00089269631 -8.1926356 0 45100 -8.1926356 -8.1926356 -0.0034373483 -0.0054687605 -0.0059675685 0.0011242841 -8.1926356 0 45200 -8.1926356 -8.1926356 0.0026915704 0.006024473 -0.00016067396 0.0022109122 -8.1926356 0 45300 -8.1926356 -8.1926356 0.00013868184 0.00014016275 0.00016354954 0.00011233324 -8.1926356 0 45378 -8.1926356 -8.1926356 0.00039652492 0.00048584753 0.00030270996 0.00040101725 -8.1926356 0 Loop time of 13.6346 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19260851526 -8.19263556175 -8.19263556175 Force two-norm initial, final = 0.0197086 1.87976e-06 Force max component initial, final = 0.0174989 1.30495e-06 Final line search alpha, max atom move = 1 1.30495e-06 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 95.00 Neigh | 0.023105 | 0.023105 | 0.023105 | 0.0 | 0.17 Comm | 0.17019 | 0.17019 | 0.17019 | 0.0 | 1.25 Output | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.15 Modify | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.01 Other | | 0.4659 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 45378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45378 -8.1921541 -8.1921541 0.9301418 -0.65426403 0.94211371 2.5025757 -8.1921541 0 45400 -8.1921578 -8.1921578 -0.023710529 0.091539135 -0.059717259 -0.10295346 -8.1921578 0 45500 -8.1921582 -8.1921582 -0.0025089358 -0.0024517894 -0.0076993606 0.0026243427 -8.1921582 0 45600 -8.1921582 -8.1921582 0.005588104 0.006530791 0.0052585388 0.0049749821 -8.1921582 0 45700 -8.1921582 -8.1921582 8.0007322e-05 -0.0013518367 0.0053559649 -0.0037641062 -8.1921582 0 45800 -8.1921582 -8.1921582 9.5610266e-05 -8.5825646e-05 -1.5732049e-05 0.00038838849 -8.1921582 0 45900 -8.1921582 -8.1921582 -0.00032719624 -0.00082593696 -0.00095659839 0.00080094662 -8.1921582 0 46000 -8.1921582 -8.1921582 -2.0533031e-06 -2.92733e-06 -2.5922828e-06 -6.4029649e-07 -8.1921582 0 46084 -8.1921582 -8.1921582 2.5910673e-09 1.1381215e-07 -1.1714509e-07 1.1106147e-08 -8.1921582 0 Loop time of 11.1863 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19215407497 -8.19215823291 -8.19215823291 Force two-norm initial, final = 0.00755663 1.47787e-09 Force max component initial, final = 0.00672154 3.59319e-10 Final line search alpha, max atom move = 0.5 1.79659e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 93.65 Neigh | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Comm | 0.16443 | 0.16443 | 0.16443 | 0.0 | 1.47 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.20 Other | | 0.522 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 46084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46084 -8.1924646 -8.1924646 -0.58107104 0.36081328 -0.5695676 -1.5344588 -8.1924646 0 46100 -8.1924658 -8.1924658 -0.15484396 -0.1788755 -0.048930817 -0.23672556 -8.1924658 0 46200 -8.192466 -8.192466 0.0018444024 -0.0044657609 0.00014125612 0.0098577119 -8.192466 0 46300 -8.192466 -8.192466 0.00010883342 0.00031940502 7.4072856e-05 -6.6977608e-05 -8.192466 0 46367 -8.192466 -8.192466 0.00035183113 -0.00044574413 0.00056244812 0.0009387894 -8.192466 0 Loop time of 4.4845 on 1 procs for 283 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19246463977 -8.1924660361 -8.1924660361 Force two-norm initial, final = 0.00458409 3.18319e-06 Force max component initial, final = 0.00412149 2.52155e-06 Final line search alpha, max atom move = 1 2.52155e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3076 | 4.3076 | 4.3076 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 0.59 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.01 Other | | 0.1495 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 46367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46367 -8.1935316 -8.1935316 -2.0348363 1.359013 -2.0438944 -5.4196274 -8.1935316 0 46400 -8.1935492 -8.1935492 0.13555996 0.31481425 -0.081625888 0.17349151 -8.1935492 0 46500 -8.1935503 -8.1935503 -0.070504894 -0.096554857 -0.084096863 -0.030862961 -8.1935503 0 46600 -8.1935504 -8.1935504 0.014515838 0.013189272 0.0092003237 0.021157917 -8.1935504 0 46700 -8.1935504 -8.1935504 -0.0058968267 0.0058259181 -0.0013033599 -0.022213038 -8.1935504 0 46800 -8.1935504 -8.1935504 0.0013213803 0.0016168638 0.0024377833 -9.0506314e-05 -8.1935504 0 46898 -8.1935504 -8.1935504 -0.00018311526 0.00049773945 2.0458306e-05 -0.0010675435 -8.1935504 0 Loop time of 8.39573 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 = -8.19353162319 -8.193550396 -8.193550396 Force two-norm initial, final = 0.0162969 3.18646e-06 Force max component initial, final = 0.0145565 2.86734e-06 Final line search alpha, max atom move = 1 2.86734e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6634 | 7.6634 | 7.6634 | 0.0 | 91.28 Neigh | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.02 Comm | 0.2109 | 0.2109 | 0.2109 | 0.0 | 2.51 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.26 Other | | 0.4984 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 46898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46898 -8.1953184 -8.1953184 -3.3669225 2.3725989 -3.4941781 -8.9791883 -8.1953184 0 46900 -8.1953215 -8.1953215 -0.95591799 -1.3835058 -1.2098135 -0.27443469 -8.1953215 0 47000 -8.1953704 -8.1953704 0.13158163 0.29394961 0.2995537 -0.19875842 -8.1953704 0 47100 -8.1953712 -8.1953712 0.062129466 0.044552559 0.10956681 0.032269034 -8.1953712 0 47200 -8.1953713 -8.1953713 0.042056005 0.013555296 0.03160889 0.081003828 -8.1953713 0 47300 -8.1953713 -8.1953713 0.020236663 0.0078039531 0.0332067 0.019699334 -8.1953713 0 47400 -8.1953713 -8.1953713 -0.0015155998 0.0074013652 -0.013726272 0.0017781072 -8.1953713 0 47500 -8.1953713 -8.1953713 -0.010079623 -0.017675062 0.0030539716 -0.01561778 -8.1953713 0 47600 -8.1953713 -8.1953713 0.0010668385 0.0033540179 -0.0010064052 0.00085290288 -8.1953713 0 47700 -8.1953713 -8.1953713 -0.00011503668 -0.00013796325 -3.3547201e-06 -0.00020379208 -8.1953713 0 47706 -8.1953713 -8.1953713 -5.8698314e-05 -0.00018799825 9.3177628e-05 -8.1274322e-05 -8.1953713 0 Loop time of 12.8437 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 = -8.19531836172 -8.19537130835 -8.19537130835 Force two-norm initial, final = 0.0271814 6.87325e-07 Force max component initial, final = 0.024115 5.04803e-07 Final line search alpha, max atom move = 1 5.04803e-07 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.168 | 12.168 | 12.168 | 0.0 | 94.74 Neigh | 0.027317 | 0.027317 | 0.027317 | 0.0 | 0.21 Comm | 0.18112 | 0.18112 | 0.18112 | 0.0 | 1.41 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.058758 | 0.058758 | 0.058758 | 0.0 | 0.46 Other | | 0.4085 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 47706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47706 -8.1977395 -8.1977395 -4.5486211 3.3395522 -4.9195943 -12.065821 -8.1977395 0 47800 -8.197835 -8.197835 -0.018150381 -0.18518307 0.16532202 -0.034590097 -8.197835 0 47900 -8.1978357 -8.1978357 0.0022809052 0.087690263 -0.097780771 0.016933223 -8.1978357 0 48000 -8.1978362 -8.1978362 -0.020317284 0.014399738 -0.081044215 0.0056926263 -8.1978362 0 48100 -8.1978364 -8.1978364 0.026637536 0.067395081 0.093094698 -0.080577172 -8.1978364 0 48200 -8.1978365 -8.1978365 -0.017697504 -0.042569385 -0.051286825 0.040763697 -8.1978365 0 48300 -8.1978365 -8.1978365 0.0070384562 0.017252323 0.016993143 -0.013130098 -8.1978365 0 48400 -8.1978365 -8.1978365 -0.0026186151 -0.0065123737 -0.005172558 0.0038290865 -8.1978365 0 48500 -8.1978365 -8.1978365 -0.00040792957 -0.00058852779 -0.00039604208 -0.00023921886 -8.1978365 0 48600 -8.1978365 -8.1978365 -6.2179989e-06 -6.7790855e-06 -6.4718673e-06 -5.403044e-06 -8.1978365 0 48700 -8.1978365 -8.1978365 -2.500917e-07 -1.5227836e-06 -3.8380795e-08 8.1088927e-07 -8.1978365 0 48766 -8.1978365 -8.1978365 3.3327623e-09 3.0516651e-09 2.3810734e-09 4.5655485e-09 -8.1978365 0 Loop time of 16.8406 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 = -8.19773950635 -8.19783648257 -8.19783648257 Force two-norm initial, final = 0.0368307 1.76218e-11 Force max component initial, final = 0.0324001 1.22602e-11 Final line search alpha, max atom move = 1 1.22602e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.94 | 15.94 | 15.94 | 0.0 | 94.65 Neigh | 0.04914 | 0.04914 | 0.04914 | 0.0 | 0.29 Comm | 0.16644 | 0.16644 | 0.16644 | 0.0 | 0.99 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 0.01 Other | | 0.6822 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 48766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48766 -8.2006283 -8.2006283 -5.3447705 4.4471266 -6.345478 -14.13596 -8.2006283 0 48800 -8.200748 -8.200748 0.38521088 0.66731184 1.5127229 -1.0244021 -8.200748 0 48900 -8.2007586 -8.2007586 0.46268751 0.21599971 0.87105594 0.30100688 -8.2007586 0 49000 -8.2007624 -8.2007624 -0.12174293 -0.28986443 0.13337793 -0.20874228 -8.2007624 0 49100 -8.2007634 -8.2007634 -0.079435198 -0.24108359 0.065351395 -0.062573399 -8.2007634 0 49200 -8.2007643 -8.2007643 0.033397778 0.0029062494 0.012710827 0.084576259 -8.2007643 0 49300 -8.2007643 -8.2007643 0.00090191805 -0.0018846718 -0.001855111 0.006445537 -8.2007643 0 49400 -8.2007643 -8.2007643 -0.00043267072 -0.00033054661 -0.00078161669 -0.00018584887 -8.2007643 0 49475 -8.2007643 -8.2007643 5.2506529e-07 -2.950099e-05 -2.6778702e-05 5.7854888e-05 -8.2007643 0 Loop time of 11.2922 on 1 procs for 709 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 = -8.20062830584 -8.20076429872 -8.20076429872 Force two-norm initial, final = 0.0441052 2.63689e-07 Force max component initial, final = 0.0379517 1.55334e-07 Final line search alpha, max atom move = 0.5 7.76672e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 94.98 Neigh | 0.027278 | 0.027278 | 0.027278 | 0.0 | 0.24 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.92 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0015686 | 0.0015686 | 0.0015686 | 0.0 | 0.01 Other | | 0.4339 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 49475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49475 -8.2036839 -8.2036839 -5.516819 5.6965274 -7.6134541 -14.63353 -8.2036839 0 49500 -8.203817 -8.203817 0.021387723 0.76263188 3.0642642 -3.7627329 -8.203817 0 49600 -8.2038303 -8.2038303 -0.071709069 0.26010381 -0.19616461 -0.27906641 -8.2038303 0 49700 -8.2038323 -8.2038323 -0.2118111 -0.20389007 -0.085468084 -0.34607513 -8.2038323 0 49800 -8.2038326 -8.2038326 -0.012206675 0.070681573 0.015563946 -0.12286554 -8.2038326 0 49900 -8.2038329 -8.2038329 -0.00019632843 0.012759847 -0.0042972964 -0.0090515362 -8.2038329 0 50000 -8.2038329 -8.2038329 0.0007138186 0.0017935971 0.0014543707 -0.001106512 -8.2038329 0 50100 -8.2038329 -8.2038329 8.5841153e-06 9.0425509e-06 7.3613479e-06 9.3484471e-06 -8.2038329 0 50102 -8.2038329 -8.2038329 -8.9618861e-06 -1.2632523e-05 -1.7178819e-05 2.9256833e-06 -8.2038329 0 Loop time of 9.98144 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20368394847 -8.20383294807 -8.20383294807 Force two-norm initial, final = 0.0476757 6.98107e-08 Force max component initial, final = 0.0392789 4.61059e-08 Final line search alpha, max atom move = 0.5 2.3053e-08 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3626 | 9.3626 | 9.3626 | 0.0 | 93.80 Neigh | 0.0068669 | 0.0068669 | 0.0068669 | 0.0 | 0.07 Comm | 0.19454 | 0.19454 | 0.19454 | 0.0 | 1.95 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.4158 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 50102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50102 -8.2064016 -8.2064016 -4.807988 7.0111206 -8.670466 -12.764618 -8.2064016 0 50200 -8.2065168 -8.2065168 -0.30088984 -0.25588179 -0.436892 -0.20989572 -8.2065168 0 50300 -8.2065179 -8.2065179 -0.024331308 -0.026513866 -0.015263979 -0.031216079 -8.2065179 0 50400 -8.206518 -8.206518 -0.00317344 0.003162968 -0.0052539465 -0.0074293414 -8.206518 0 50500 -8.206518 -8.206518 -0.0017084124 -0.00098055459 -0.00063992521 -0.0035047575 -8.206518 0 50600 -8.206518 -8.206518 -0.0001358341 -0.0049918951 -6.6003993e-05 0.0046503968 -8.206518 0 50653 -8.206518 -8.206518 0.00014701601 -0.0001651195 0.00079343944 -0.0001872719 -8.206518 0 Loop time of 8.79299 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 = -8.20640158375 -8.20651796977 -8.20651796977 Force two-norm initial, final = 0.0461488 2.31153e-06 Force max component initial, final = 0.0342548 2.12922e-06 Final line search alpha, max atom move = 1 2.12922e-06 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0224 | 8.0224 | 8.0224 | 0.0 | 91.24 Neigh | 0.0879 | 0.0879 | 0.0879 | 0.0 | 1.00 Comm | 0.2046 | 0.2046 | 0.2046 | 0.0 | 2.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.01 Other | | 0.4767 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50653 -8.2080424 -8.2080424 -2.8426371 8.3228405 -9.3118756 -7.5388763 -8.2080424 0 50700 -8.2080851 -8.2080851 -0.018583148 0.39638226 -0.68590863 0.23377693 -8.2080851 0 50800 -8.2080872 -8.2080872 0.018689991 0.098210271 -0.079802022 0.037661723 -8.2080872 0 50900 -8.2080872 -8.2080872 0.0017402738 0.0077038834 -0.011559013 0.0090759515 -8.2080872 0 51000 -8.2080873 -8.2080873 0.0057379109 0.016723516 0.011567188 -0.011076971 -8.2080873 0 51100 -8.2080873 -8.2080873 0.00069138318 0.0017091198 0.0012328278 -0.00086779805 -8.2080873 0 51200 -8.2080873 -8.2080873 0.00039616819 0.0013692655 0.00043732565 -0.0006180866 -8.2080873 0 51300 -8.2080873 -8.2080873 0.00028366014 0.00096621651 -1.8264445e-07 -0.00011505345 -8.2080873 0 51356 -8.2080873 -8.2080873 -1.9089265e-05 -5.9120469e-05 0.00012359951 -0.00012174684 -8.2080873 0 Loop time of 11.1105 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20804236798 -8.20808726237 -8.20808726237 Force two-norm initial, final = 0.0394155 5.60266e-07 Force max component initial, final = 0.0249843 3.31668e-07 Final line search alpha, max atom move = 1 3.31668e-07 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 94.50 Neigh | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.01 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.33 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.4603 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 51356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51356 -8.2077374 -8.2077374 0.65836583 9.4261834 -9.1667378 1.7156519 -8.2077374 0 51400 -8.2077461 -8.2077461 -0.014911839 -0.02496961 -0.012393933 -0.0073719751 -8.2077461 0 51500 -8.2077461 -8.2077461 -5.049701e-05 0.00030052364 0.001501972 -0.0019539867 -8.2077461 0 51600 -8.2077461 -8.2077461 3.5091074e-05 -4.6945186e-05 -9.7703685e-05 0.00024992209 -8.2077461 0 51610 -8.2077461 -8.2077461 1.8105609e-05 5.2937931e-05 -0.00011505197 0.00011643086 -8.2077461 0 Loop time of 4.02976 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20773743451 -8.20774614835 -8.20774614835 Force two-norm initial, final = 0.0355891 4.66522e-07 Force max component initial, final = 0.0252883 3.12355e-07 Final line search alpha, max atom move = 1 3.12355e-07 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9307 | 3.9307 | 3.9307 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 0.73 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.01 Other | | 0.06881 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 51610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51610 -8.2048521 -8.2048521 5.2986701 9.7147797 -8.144268 14.325499 -8.2048521 0 51700 -8.2049854 -8.2049854 -0.013088881 0.050041939 -0.086811826 -0.0024967563 -8.2049854 0 51800 -8.2049857 -8.2049857 0.0053649475 -0.0069713454 0.001615924 0.021450264 -8.2049857 0 51900 -8.2049857 -8.2049857 -4.2466268e-05 -8.4482515e-05 -2.9587299e-05 -1.3328991e-05 -8.2049857 0 51965 -8.2049857 -8.2049857 -3.4111276e-07 3.1973957e-07 -1.2771432e-06 -6.5934649e-08 -8.2049857 0 Loop time of 5.6452 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 = -8.20485210462 -8.20498566493 -8.20498566493 Force two-norm initial, final = 0.0520791 4.35824e-08 Force max component initial, final = 0.0384329 9.96574e-09 Final line search alpha, max atom move = 0.5 4.98287e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3166 | 5.3166 | 5.3166 | 0.0 | 94.18 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.41 Comm | 0.070148 | 0.070148 | 0.070148 | 0.0 | 1.24 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.01 Other | | 0.2346 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 51965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51965 -8.1994572 -8.1994572 10.125034 9.0225242 -6.4399362 27.792513 -8.1994572 0 52000 -8.1998861 -8.1998861 0.058992706 -0.91433365 2.9925433 -1.9012316 -8.1998861 0 52100 -8.1999066 -8.1999066 0.0062199367 0.012289325 -0.64114707 0.64751756 -8.1999066 0 52200 -8.1999115 -8.1999115 -0.07428839 0.033109761 -0.17025536 -0.085719574 -8.1999115 0 52300 -8.199913 -8.199913 -0.0026950183 -0.074534673 0.019334567 0.047115052 -8.199913 0 52400 -8.1999133 -8.1999133 0.034060163 -0.065299166 0.060244451 0.1072352 -8.1999133 0 52500 -8.1999133 -8.1999133 -0.0029732106 0.010931055 -0.015958609 -0.003892078 -8.1999133 0 52600 -8.1999133 -8.1999133 -0.00081359895 0.0012466616 0.0097058586 -0.013393317 -8.1999133 0 52700 -8.1999133 -8.1999133 -0.0091322179 0.0023623951 -0.012250744 -0.017508305 -8.1999133 0 52800 -8.1999133 -8.1999133 -0.0011183926 -0.00047390717 -0.0012680155 -0.001613255 -8.1999133 0 52802 -8.1999133 -8.1999133 0.00039993713 0.00027950709 0.00051062943 0.00040967488 -8.1999133 0 Loop time of 13.4143 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 = -8.19945722529 -8.19991328073 -8.19991328073 Force two-norm initial, final = 0.0820852 2.07636e-06 Force max component initial, final = 0.0745769 1.37094e-06 Final line search alpha, max atom move = 1 1.37094e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.684 | 12.684 | 12.684 | 0.0 | 94.56 Neigh | 0.046204 | 0.046204 | 0.046204 | 0.0 | 0.34 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.82 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.15 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.17 Other | | 0.5309 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 52802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52802 -8.1923923 -8.1923923 13.883511 7.4073086 -4.5303413 38.773564 -8.1923923 0 52900 -8.1932186 -8.1932186 1.216986 2.5614221 -0.81128644 1.9008223 -8.1932186 0 53000 -8.193223 -8.193223 0.009916328 0.010781514 -0.00091328765 0.019880758 -8.193223 0 53100 -8.1932231 -8.1932231 -0.0046015658 0.029661381 0.00020448168 -0.04367056 -8.1932231 0 53200 -8.1932231 -8.1932231 0.00064631256 -0.0013690127 0.0024923252 0.00081562519 -8.1932231 0 53300 -8.1932231 -8.1932231 0.0011142875 -0.0063392891 0.0037836687 0.0058984828 -8.1932231 0 53376 -8.1932231 -8.1932231 -0.00012105469 -0.0001849838 0.00027689693 -0.0004550772 -8.1932231 0 Loop time of 9.25816 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19239230104 -8.19322310059 -8.19322310059 Force two-norm initial, final = 0.109224 1.78922e-06 Force max component initial, final = 0.104081 1.22142e-06 Final line search alpha, max atom move = 1 1.22142e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5993 | 8.5993 | 8.5993 | 0.0 | 92.88 Neigh | 0.11732 | 0.11732 | 0.11732 | 0.0 | 1.27 Comm | 0.19447 | 0.19447 | 0.19447 | 0.0 | 2.10 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.23 Other | | 0.3253 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 53376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53376 -8.184725 -8.184725 15.858802 5.247465 -2.8717084 45.200651 -8.184725 0 53400 -8.185686 -8.185686 0.94286323 0.24424049 0.96555421 1.618795 -8.185686 0 53500 -8.1857991 -8.1857991 0.2148597 0.83078444 0.015370444 -0.20157579 -8.1857991 0 53600 -8.1858003 -8.1858003 0.01923664 -0.032903689 0.036279406 0.054334202 -8.1858003 0 53700 -8.1858003 -8.1858003 -0.0018348334 0.00026615307 -0.0080776092 0.002306956 -8.1858003 0 53800 -8.1858003 -8.1858003 -0.0019185914 -0.00097524828 -0.00080498912 -0.0039755369 -8.1858003 0 53900 -8.1858003 -8.1858003 0.00014483378 4.1438847e-05 6.9232006e-05 0.00032383049 -8.1858003 0 53984 -8.1858003 -8.1858003 1.2294847e-05 6.9934188e-06 7.1448824e-06 2.274624e-05 -8.1858003 0 Loop time of 9.71177 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 = -8.18472501658 -8.18580033552 -8.18580033552 Force two-norm initial, final = 0.125393 7.10737e-08 Force max component initial, final = 0.121395 6.10824e-08 Final line search alpha, max atom move = 1 6.10824e-08 Iterations, force evaluations = 608 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1982 | 9.1982 | 9.1982 | 0.0 | 94.71 Neigh | 0.053139 | 0.053139 | 0.053139 | 0.0 | 0.55 Comm | 0.14186 | 0.14186 | 0.14186 | 0.0 | 1.46 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.01 Other | | 0.3171 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 53984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53984 -8.1772456 -8.1772456 16.186947 3.1268882 -1.6546082 47.08856 -8.1772456 0 54000 -8.1782063 -8.1782063 5.8535234 -1.3588169 15.963304 2.9560831 -8.1782063 0 54100 -8.1783747 -8.1783747 -0.04416276 -0.31609926 -0.13146012 0.3150711 -8.1783747 0 54200 -8.1783769 -8.1783769 0.12304402 0.16396958 -0.011602613 0.2167651 -8.1783769 0 54300 -8.1783769 -8.1783769 -0.0073103804 -0.0089687495 -0.012234256 -0.00072813537 -8.1783769 0 54400 -8.1783769 -8.1783769 0.0004408844 -0.0023422192 4.8324241e-05 0.0036165482 -8.1783769 0 54464 -8.1783769 -8.1783769 6.183193e-07 9.2367688e-05 5.5038753e-06 -9.6016605e-05 -8.1783769 0 Loop time of 7.74068 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17724557253 -8.17837690015 -8.17837690015 Force two-norm initial, final = 0.129868 6.2548e-07 Force max component initial, final = 0.126541 2.58005e-07 Final line search alpha, max atom move = 1 2.58005e-07 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0483 | 7.0483 | 7.0483 | 0.0 | 91.05 Neigh | 0.20689 | 0.20689 | 0.20689 | 0.0 | 2.67 Comm | 0.17825 | 0.17825 | 0.17825 | 0.0 | 2.30 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.037642 | 0.037642 | 0.037642 | 0.0 | 0.49 Other | | 0.2695 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 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 : 54464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54464 -8.1703758 -8.1703758 15.320069 1.2730133 -0.85446214 45.541654 -8.1703758 0 54500 -8.1713446 -8.1713446 -1.0015667 -0.52048008 -4.6473465 2.1631265 -8.1713446 0 54600 -8.1714171 -8.1714171 -0.18813721 -0.25595977 0.13576831 -0.44422016 -8.1714171 0 54700 -8.1714191 -8.1714191 -0.16591339 -0.29703555 -0.094078416 -0.10662621 -8.1714191 0 54800 -8.1714194 -8.1714194 -0.072132879 -0.050933507 -0.12505197 -0.040413157 -8.1714194 0 54900 -8.1714195 -8.1714195 -2.5646003e-06 0.016496035 0.0047523751 -0.021256104 -8.1714195 0 55000 -8.1714195 -8.1714195 0.013194719 0.01154863 0.022078541 0.0059569851 -8.1714195 0 55100 -8.1714195 -8.1714195 0.00079009032 0.00084994391 -0.00015021338 0.0016705404 -8.1714195 0 55200 -8.1714195 -8.1714195 -6.53508e-05 0.00026456619 -0.00017486028 -0.00028575831 -8.1714195 0 55268 -8.1714195 -8.1714195 -1.2185492e-05 -9.8696004e-06 -3.9462338e-05 1.2775462e-05 -8.1714195 0 Loop time of 12.8208 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 = -8.17037579073 -8.17141953911 -8.17141953911 Force two-norm initial, final = 0.125311 1.8665e-07 Force max component initial, final = 0.122463 1.06178e-07 Final line search alpha, max atom move = 1 1.06178e-07 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.994 | 11.994 | 11.994 | 0.0 | 93.55 Neigh | 0.077217 | 0.077217 | 0.077217 | 0.0 | 0.60 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 1.16 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.01 Other | | 0.5986 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 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 : 55268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55268 -8.1642893 -8.1642893 13.834313 -0.063011015 -0.36590507 41.931857 -8.1642893 0 55300 -8.1651132 -8.1651132 0.0020872267 1.3560235 -2.5187359 1.1689741 -8.1651132 0 55400 -8.1651712 -8.1651712 0.021121915 -0.094641299 0.048765281 0.10924176 -8.1651712 0 55500 -8.1651717 -8.1651717 0.0031109192 0.0069534338 0.015228034 -0.01284871 -8.1651717 0 55600 -8.1651718 -8.1651718 0.016631132 0.015190646 0.017974386 0.016728364 -8.1651718 0 55700 -8.1651718 -8.1651718 -9.1265382e-05 -0.0013451039 -0.00044674452 0.0015180522 -8.1651718 0 55800 -8.1651718 -8.1651718 -0.00060136851 -0.00046039191 -0.00091482713 -0.00042888649 -8.1651718 0 55888 -8.1651718 -8.1651718 4.9297432e-05 2.3708013e-06 7.2945875e-05 7.2575621e-05 -8.1651718 0 Loop time of 9.93008 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 = -8.16428925343 -8.16517183047 -8.16517183047 Force two-norm initial, final = 0.11531 2.81663e-07 Force max component initial, final = 0.112829 1.96389e-07 Final line search alpha, max atom move = 1 1.96389e-07 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4564 | 9.4564 | 9.4564 | 0.0 | 95.23 Neigh | 0.097859 | 0.097859 | 0.097859 | 0.0 | 0.99 Comm | 0.044325 | 0.044325 | 0.044325 | 0.0 | 0.45 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.01 Other | | 0.3299 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 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 : 55888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55888 -8.1590242 -8.1590242 12.139001 -0.83703258 -0.084048898 37.338084 -8.1590242 0 55900 -8.1595895 -8.1595895 0.80181185 1.0866743 0.1898542 1.1289071 -8.1595895 0 56000 -8.1597221 -8.1597221 0.081532909 0.11165408 0.3423441 -0.20939945 -8.1597221 0 56100 -8.1597243 -8.1597243 -0.024261458 -0.031053374 0.12248589 -0.16421689 -8.1597243 0 56200 -8.1597257 -8.1597257 0.066623001 0.33335861 0.017116642 -0.15060625 -8.1597257 0 56300 -8.1597271 -8.1597271 -0.0034850959 0.012919625 0.074088501 -0.097463413 -8.1597271 0 56400 -8.1597271 -8.1597271 0.0039477431 0.0037430023 0.0025071194 0.0055931075 -8.1597271 0 56500 -8.1597271 -8.1597271 -0.00020573887 -0.0011188188 -0.0002530772 0.00075467942 -8.1597271 0 56600 -8.1597271 -8.1597271 9.3948184e-05 0.00018112646 3.2129223e-05 6.8588875e-05 -8.1597271 0 56619 -8.1597271 -8.1597271 1.1791469e-06 2.6346e-06 2.1316811e-06 -1.2288403e-06 -8.1597271 0 Loop time of 11.6512 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15902421624 -8.15972711876 -8.15972711876 Force two-norm initial, final = 0.102691 2.78813e-08 Force max component initial, final = 0.10053 7.09806e-09 Final line search alpha, max atom move = 0.5 3.54903e-09 Iterations, force evaluations = 731 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.039 | 11.039 | 11.039 | 0.0 | 94.75 Neigh | 0.073611 | 0.073611 | 0.073611 | 0.0 | 0.63 Comm | 0.24015 | 0.24015 | 0.24015 | 0.0 | 2.06 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.19 Other | | 0.2763 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 25 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 : 56619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56619 -8.1545615 -8.1545615 10.394316 -1.2297939 0.068959261 32.343783 -8.1545615 0 56700 -8.1550886 -8.1550886 -0.23143266 -1.3013395 0.34012426 0.26691725 -8.1550886 0 56800 -8.1550934 -8.1550934 0.013308445 0.0096164556 -0.030913738 0.061222616 -8.1550934 0 56900 -8.1550937 -8.1550937 -0.032532226 -0.013880146 0.0052535143 -0.088970045 -8.1550937 0 57000 -8.155094 -8.155094 0.0073024118 0.0094295562 0.0029246927 0.0095529865 -8.155094 0 57100 -8.155094 -8.155094 0.001188707 0.012350996 -0.00010755487 -0.00867732 -8.155094 0 57200 -8.155094 -8.155094 -1.6927109e-05 0.00019567647 -4.5944421e-05 -0.00020051338 -8.155094 0 57234 -8.155094 -8.155094 7.0389758e-06 1.0958853e-05 -1.7265644e-05 2.7423719e-05 -8.155094 0 Loop time of 9.80243 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 = -8.15456153722 -8.15509395994 -8.15509395994 Force two-norm initial, final = 0.0889915 1.09004e-07 Force max component initial, final = 0.0871331 7.38787e-08 Final line search alpha, max atom move = 1 7.38787e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2551 | 9.2551 | 9.2551 | 0.0 | 94.42 Neigh | 0.06692 | 0.06692 | 0.06692 | 0.0 | 0.68 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 1.61 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.01 Other | | 0.3207 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 21 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 : 57234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57234 -8.1508565 -8.1508565 8.6947897 -1.3501027 0.14501494 27.289457 -8.1508565 0 57300 -8.1512343 -8.1512343 0.33454412 1.0408776 -0.077747137 0.040501913 -8.1512343 0 57400 -8.1512374 -8.1512374 0.066794261 0.037727611 0.16164462 0.0010105529 -8.1512374 0 57500 -8.1512383 -8.1512383 0.082256924 0.19420857 0.095731188 -0.043168987 -8.1512383 0 57600 -8.1512398 -8.1512398 0.041750583 0.056008563 0.067872851 0.0013703349 -8.1512398 0 57700 -8.1512404 -8.1512404 -0.0037347362 -0.0052125535 -0.0073687383 0.0013770832 -8.1512404 0 57800 -8.1512404 -8.1512404 -0.0091199321 -0.013400516 -0.021229443 0.0072701626 -8.1512404 0 57900 -8.1512404 -8.1512404 -0.00026916146 -0.00029202078 -0.00027914274 -0.00023632084 -8.1512404 0 57940 -8.1512404 -8.1512404 -9.7585609e-07 -1.2403894e-06 -5.323117e-07 -1.1548672e-06 -8.1512404 0 Loop time of 11.2102 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15085648752 -8.15124039392 -8.15124039392 Force two-norm initial, final = 0.0751202 7.21269e-08 Force max component initial, final = 0.0735543 1.2685e-08 Final line search alpha, max atom move = 0.5 6.34249e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 95.02 Neigh | 0.047577 | 0.047577 | 0.047577 | 0.0 | 0.42 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.97 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.042232 | 0.042232 | 0.042232 | 0.0 | 0.38 Other | | 0.3604 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 57940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57940 -8.1478574 -8.1478574 7.0856437 -1.2785381 0.17638245 22.359087 -8.1478574 0 58000 -8.1481128 -8.1481128 -0.29255403 -1.6986915 0.67290775 0.14812169 -8.1481128 0 58100 -8.1481189 -8.1481189 -0.046781131 -0.097172859 -0.03546618 -0.0077043554 -8.1481189 0 58200 -8.148119 -8.148119 -0.030285236 -0.027836163 -0.009439349 -0.053580196 -8.148119 0 58300 -8.148119 -8.148119 -2.0165943e-05 0.00032140656 0.00031218956 -0.00069409396 -8.148119 0 58377 -8.148119 -8.148119 -7.1815598e-06 -8.690221e-06 2.447882e-05 -3.7333279e-05 -8.148119 0 Loop time of 6.98604 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14785741486 -8.14811896661 -8.14811896661 Force two-norm initial, final = 0.0615727 1.92076e-07 Force max component initial, final = 0.0602921 1.00672e-07 Final line search alpha, max atom move = 0.5 5.03358e-08 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1746 | 6.1746 | 6.1746 | 0.0 | 88.38 Neigh | 0.070964 | 0.070964 | 0.070964 | 0.0 | 1.02 Comm | 0.156 | 0.156 | 0.156 | 0.0 | 2.23 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.30 Other | | 0.563 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 58377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58377 -8.1455151 -8.1455151 5.5793719 -1.0772749 0.18258589 17.632805 -8.1455151 0 58400 -8.1456588 -8.1456588 -0.2042053 -0.52198606 -0.58515865 0.49452881 -8.1456588 0 58500 -8.1456801 -8.1456801 0.082108156 0.074440545 0.12978544 0.042098478 -8.1456801 0 58600 -8.1456802 -8.1456802 -0.032428371 -0.080621362 0.0045170939 -0.021180845 -8.1456802 0 58700 -8.1456803 -8.1456803 -0.0048875488 -0.063424995 -0.0025549106 0.051317259 -8.1456803 0 58800 -8.1456803 -8.1456803 0.0015966638 0.00084507033 0.0012475099 0.0026974111 -8.1456803 0 58900 -8.1456803 -8.1456803 -0.0011019823 -0.0016333101 -0.0014371951 -0.00023544172 -8.1456803 0 59000 -8.1456803 -8.1456803 -1.9824798e-05 2.4587877e-05 -9.4701963e-06 -7.4592074e-05 -8.1456803 0 59052 -8.1456803 -8.1456803 -7.085794e-06 -4.0025886e-05 -1.5659676e-05 3.4428179e-05 -8.1456803 0 Loop time of 10.73 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14551511985 -8.14568033226 -8.14568033226 Force two-norm initial, final = 0.048568 1.52547e-07 Force max component initial, final = 0.0475653 1.08006e-07 Final line search alpha, max atom move = 1 1.08006e-07 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 95.47 Neigh | 0.084425 | 0.084425 | 0.084425 | 0.0 | 0.79 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 1.19 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.2718 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 59052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59052 -8.1437834 -8.1437834 4.0573032 -0.91201295 0.15846708 12.925456 -8.1437834 0 59100 -8.1438712 -8.1438712 -0.23843656 -1.2258184 -0.93300833 1.443517 -8.1438712 0 59200 -8.1438745 -8.1438745 -0.089679836 -0.026510821 -0.078104405 -0.16442428 -8.1438745 0 59300 -8.1438746 -8.1438746 -0.0068722153 -0.0189549 -3.3015415e-05 -0.0016287304 -8.1438746 0 59400 -8.1438746 -8.1438746 0.004650833 0.025078688 -0.023074217 0.011948027 -8.1438746 0 59500 -8.1438746 -8.1438746 0.0017808338 0.0051034792 -0.00050957252 0.00074859474 -8.1438746 0 59600 -8.1438746 -8.1438746 4.0908182e-05 0.00016294497 -0.00010125456 6.1034133e-05 -8.1438746 0 59700 -8.1438746 -8.1438746 -3.29101e-07 -1.0819266e-06 -4.0883955e-08 1.3550754e-07 -8.1438746 0 59756 -8.1438746 -8.1438746 -8.8662593e-09 -2.8805271e-08 1.1335825e-08 -9.1293324e-09 -8.1438746 0 Loop time of 11.1399 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14378335648 -8.1438745721 -8.1438745721 Force two-norm initial, final = 0.035637 3.20623e-10 Force max component initial, final = 0.0348776 7.77458e-11 Final line search alpha, max atom move = 0.5 3.88729e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 91.71 Neigh | 0.043561 | 0.043561 | 0.043561 | 0.0 | 0.39 Comm | 0.28359 | 0.28359 | 0.28359 | 0.0 | 2.55 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.01 Other | | 0.5941 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 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 : 59756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59756 -8.142618 -8.142618 2.6895225 -0.66095374 0.12759098 8.6019303 -8.142618 0 59800 -8.1426579 -8.1426579 -0.081209787 -0.065704887 -0.13721849 -0.040705983 -8.1426579 0 59900 -8.1426593 -8.1426593 -0.02205258 -0.015920544 -0.034690847 -0.015546347 -8.1426593 0 60000 -8.1426593 -8.1426593 0.00035502983 0.0073748997 0.00012386319 -0.0064336734 -8.1426593 0 60100 -8.1426593 -8.1426593 0.00090283805 0.0052184985 -0.0045405299 0.0020305455 -8.1426593 0 60200 -8.1426593 -8.1426593 -4.4271083e-05 -0.00013554927 -5.067925e-05 5.3415269e-05 -8.1426593 0 60258 -8.1426593 -8.1426593 0.00015841258 0.00012459273 0.00024299533 0.00010764969 -8.1426593 0 Loop time of 7.92515 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14261800219 -8.14265930368 -8.14265930368 Force two-norm initial, final = 0.0237312 8.57309e-07 Force max component initial, final = 0.0232164 6.55929e-07 Final line search alpha, max atom move = 1 6.55929e-07 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7076 | 7.7076 | 7.7076 | 0.0 | 97.25 Neigh | 0.024469 | 0.024469 | 0.024469 | 0.0 | 0.31 Comm | 0.038886 | 0.038886 | 0.038886 | 0.0 | 0.49 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.153 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 60258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60258 -8.1420045 -8.1420045 1.3769813 -0.42894361 0.071269179 4.4886184 -8.1420045 0 60300 -8.142015 -8.142015 0.12048564 0.051468745 0.27305583 0.036932342 -8.142015 0 60400 -8.1420158 -8.1420158 -0.08521451 -0.085094579 -0.17272831 0.0021793585 -8.1420158 0 60500 -8.1420159 -8.1420159 0.012788815 0.062300658 -0.019005839 -0.004928373 -8.1420159 0 60600 -8.1420159 -8.1420159 -0.0032385964 -0.010511818 0.0026232042 -0.0018271752 -8.1420159 0 60700 -8.142016 -8.142016 0.010254027 0.0058909525 0.008562314 0.016308814 -8.142016 0 60800 -8.142016 -8.142016 -7.8454794e-05 -0.0034870285 -0.0018798028 0.0051314669 -8.142016 0 60900 -8.142016 -8.142016 0.0048082799 0.0060835679 0.0022548607 0.0060864111 -8.142016 0 61000 -8.142016 -8.142016 -0.0018538068 -0.0093063977 -0.0090102883 0.012755266 -8.142016 0 61100 -8.142016 -8.142016 -2.3063806e-05 -7.1634007e-05 -0.00013427648 0.00013671907 -8.142016 0 61200 -8.142016 -8.142016 -4.6526638e-07 -2.566308e-07 -2.1070932e-06 9.6792487e-07 -8.142016 0 61225 -8.142016 -8.142016 5.0357825e-08 8.4348986e-08 9.5671508e-08 -2.8947018e-08 -8.142016 0 Loop time of 15.2241 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14200449499 -8.14201595252 -8.14201595252 Force two-norm initial, final = 0.0124028 5.59109e-10 Force max component initial, final = 0.0121165 2.58274e-10 Final line search alpha, max atom move = 1 2.58274e-10 Iterations, force evaluations = 967 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.679 | 14.679 | 14.679 | 0.0 | 96.42 Neigh | 0.002681 | 0.002681 | 0.002681 | 0.0 | 0.02 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.85 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.01 Other | | 0.4115 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 61225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61225 -8.1419358 -8.1419358 0.16787339 -0.089996813 0.043123109 0.55049388 -8.1419358 0 61300 -8.141936 -8.141936 -0.012541904 -0.016493698 -0.0021428437 -0.01898917 -8.141936 0 61399 -8.141936 -8.141936 -0.0002824281 -0.00079817856 -8.3046038e-05 3.3940309e-05 -8.141936 0 Loop time of 2.75256 on 1 procs for 174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14193581839 -8.14193599415 -8.14193599415 Force two-norm initial, final = 0.00153808 2.84379e-06 Force max component initial, final = 0.00148612 2.1548e-06 Final line search alpha, max atom move = 1 2.1548e-06 Iterations, force evaluations = 174 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4977 | 2.4977 | 2.4977 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063764 | 0.063764 | 0.063764 | 0.0 | 2.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.01 Other | | 0.1907 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 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 : 61399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61399 -8.1424119 -8.1424119 -0.9984229 0.25410489 0.020433069 -3.2698067 -8.1424119 0 61400 -8.1424122 -8.1424122 0.44804499 0.71764409 0.62851514 -0.0020242683 -8.1424122 0 61500 -8.142418 -8.142418 0.2529875 0.24912779 0.22205809 0.28777662 -8.142418 0 61600 -8.1424182 -8.1424182 0.0072464267 -0.014711794 -0.0028800057 0.03933108 -8.1424182 0 61700 -8.1424182 -8.1424182 0.018262039 0.024686719 0.015795628 0.014303769 -8.1424182 0 61800 -8.1424182 -8.1424182 -0.0012905209 -0.0014515412 -0.00149352 -0.00092650152 -8.1424182 0 61900 -8.1424182 -8.1424182 0.0017043021 0.00040120035 0.00016504328 0.0045466626 -8.1424182 0 62000 -8.1424182 -8.1424182 0.00018060491 0.00028584849 0.00028902901 -3.3062752e-05 -8.1424182 0 62040 -8.1424182 -8.1424182 -0.0003061937 -0.00026442383 -0.00028207773 -0.00037207954 -8.1424182 0 Loop time of 10.0728 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14241192309 -8.14241823123 -8.14241823123 Force two-norm initial, final = 0.00902092 1.46497e-06 Force max component initial, final = 0.0088273 1.00448e-06 Final line search alpha, max atom move = 1 1.00448e-06 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8212 | 9.8212 | 9.8212 | 0.0 | 97.50 Neigh | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.01 Comm | 0.023377 | 0.023377 | 0.023377 | 0.0 | 0.23 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.01 Other | | 0.2253 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 62040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62040 -8.1434403 -8.1434403 -2.2013164 0.46918784 -0.033737128 -7.0393999 -8.1434403 0 62100 -8.1434683 -8.1434683 0.44997576 0.55119417 0.31997095 0.47876217 -8.1434683 0 62200 -8.1434695 -8.1434695 -0.17357393 -0.069380018 -0.17166954 -0.27967225 -8.1434695 0 62300 -8.1434698 -8.1434698 0.016037334 -0.13646433 0.099351166 0.085225163 -8.1434698 0 62400 -8.1434701 -8.1434701 0.017226231 0.021825055 0.011439974 0.018413664 -8.1434701 0 62500 -8.1434701 -8.1434701 0.010710605 -0.0001824633 0.022585965 0.0097283147 -8.1434701 0 62600 -8.1434701 -8.1434701 0.00020404344 0.00015048149 0.000215434 0.00024621482 -8.1434701 0 62700 -8.1434701 -8.1434701 2.3266403e-05 5.4139141e-05 -2.6195934e-05 4.1856003e-05 -8.1434701 0 62746 -8.1434701 -8.1434701 -1.0684677e-08 -5.9505225e-09 1.1125707e-09 -2.721608e-08 -8.1434701 0 Loop time of 11.7832 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1434403499 -8.14347014035 -8.14347014035 Force two-norm initial, final = 0.0194055 6.78402e-09 Force max component initial, final = 0.0190027 1.27963e-09 Final line search alpha, max atom move = 0.5 6.39813e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 92.09 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 0.21 Comm | 0.20779 | 0.20779 | 0.20779 | 0.0 | 1.76 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.01 Other | | 0.6985 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 62746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62746 -8.1450358 -8.1450358 -3.3800404 0.67548406 -0.070409772 -10.745195 -8.1450358 0 62800 -8.1451027 -8.1451027 -0.48096435 0.11062443 -0.29075095 -1.2627665 -8.1451027 0 62900 -8.1451064 -8.1451064 -0.029674871 -0.18684765 -0.014936614 0.11275966 -8.1451064 0 63000 -8.1451065 -8.1451065 0.0072666771 0.01389714 0.0041512798 0.003751612 -8.1451065 0 63100 -8.1451065 -8.1451065 -0.0041578585 -0.0042695629 -0.003911804 -0.0042922087 -8.1451065 0 63200 -8.1451065 -8.1451065 0.00059691985 0.00050341173 0.0013990921 -0.00011174425 -8.1451065 0 63296 -8.1451065 -8.1451065 1.1928072e-05 1.8063099e-05 1.6088205e-05 1.6329114e-06 -8.1451065 0 Loop time of 9.28964 on 1 procs for 550 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 = -8.14503576191 -8.14510651136 -8.14510651136 Force two-norm initial, final = 0.0296141 7.39089e-08 Force max component initial, final = 0.0290025 4.87439e-08 Final line search alpha, max atom move = 1 4.87439e-08 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6446 | 8.6446 | 8.6446 | 0.0 | 93.06 Neigh | 0.025828 | 0.025828 | 0.025828 | 0.0 | 0.28 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 1.53 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.4757 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 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 : 63296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63296 -8.1472275 -8.1472275 -4.5472603 0.89013836 -0.090853219 -14.441066 -8.1472275 0 63300 -8.1472892 -8.1472892 0.71514512 5.6682757 11.515145 -15.037985 -8.1472892 0 63400 -8.1473562 -8.1473562 -0.31520654 -0.90548915 -0.052040206 0.011909734 -8.1473562 0 63500 -8.1473572 -8.1473572 0.079155768 0.054119879 0.21305938 -0.029711958 -8.1473572 0 63600 -8.1473575 -8.1473575 -0.020012191 0.090725948 -0.093742315 -0.057020206 -8.1473575 0 63700 -8.1473576 -8.1473576 -0.00046234096 -0.002400212 -0.0037154721 0.0047286612 -8.1473576 0 63800 -8.1473576 -8.1473576 -0.00013855188 -0.00018668793 -6.6922126e-06 -0.00022227551 -8.1473576 0 63813 -8.1473576 -8.1473576 -7.4985952e-07 -1.4513276e-05 1.0031135e-05 2.2325622e-06 -8.1473576 0 Loop time of 8.72278 on 1 procs for 517 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14722749908 -8.14735758224 -8.14735758224 Force two-norm initial, final = 0.0397931 6.5881e-08 Force max component initial, final = 0.0389701 3.91535e-08 Final line search alpha, max atom move = 0.5 1.95767e-08 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.256 | 8.256 | 8.256 | 0.0 | 94.65 Neigh | 0.049337 | 0.049337 | 0.049337 | 0.0 | 0.57 Comm | 0.078358 | 0.078358 | 0.078358 | 0.0 | 0.90 Output | 0.020585 | 0.020585 | 0.020585 | 0.0 | 0.24 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.01 Other | | 0.3173 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 63813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63813 -8.150059 -8.150059 -5.7750618 1.0078563 -0.12818394 -18.204858 -8.150059 0 63900 -8.1502682 -8.1502682 -0.029953436 0.01322558 -0.04173411 -0.061351778 -8.1502682 0 64000 -8.1502688 -8.1502688 0.016263587 0.0055802499 0.024576646 0.018633866 -8.1502688 0 64100 -8.1502688 -8.1502688 -0.0068344043 0.0080043355 -0.062787128 0.034279579 -8.1502688 0 64200 -8.1502688 -8.1502688 0.0028535484 0.0053029767 0.00070870018 0.0025489684 -8.1502688 0 64300 -8.1502688 -8.1502688 0.0013431747 -0.00011904612 0.0028224621 0.001326108 -8.1502688 0 64400 -8.1502688 -8.1502688 0.00069243869 0.0016655926 0.00021903756 0.00019268589 -8.1502688 0 64490 -8.1502688 -8.1502688 -0.00013298865 0.00015265705 -0.0006573887 0.00010576569 -8.1502688 0 Loop time of 11.475 on 1 procs for 677 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 = -8.15005902059 -8.15026883103 -8.15026883103 Force two-norm initial, final = 0.050137 1.91097e-06 Force max component initial, final = 0.0491133 1.77295e-06 Final line search alpha, max atom move = 1 1.77295e-06 Iterations, force evaluations = 677 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 94.72 Neigh | 0.064551 | 0.064551 | 0.064551 | 0.0 | 0.56 Comm | 0.1656 | 0.1656 | 0.1656 | 0.0 | 1.44 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.374 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 64490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64490 -8.1535834 -8.1535834 -6.989029 1.0520273 -0.1286109 -21.890503 -8.1535834 0 64500 -8.1538285 -8.1538285 -1.8147337 -3.7928994 1.4516057 -3.1029074 -8.1538285 0 64600 -8.1538919 -8.1538919 0.0032093264 -0.073871316 -0.031978193 0.11547749 -8.1538919 0 64700 -8.1538923 -8.1538923 0.020388 0.012285468 0.022394949 0.026483582 -8.1538923 0 64800 -8.1538923 -8.1538923 -0.0005217961 -0.0095502538 -0.0076476122 0.015632478 -8.1538923 0 64900 -8.1538923 -8.1538923 -0.028791238 -0.054776434 -0.023891781 -0.0077054982 -8.1538923 0 65000 -8.1538923 -8.1538923 -0.0083013825 -0.011083288 -0.011264809 -0.0025560503 -8.1538923 0 65100 -8.1538923 -8.1538923 -0.00034292646 -0.00026836212 -0.00056746549 -0.00019295178 -8.1538923 0 65200 -8.1538923 -8.1538923 -2.2712924e-05 -2.3493369e-05 -2.2561169e-05 -2.2084233e-05 -8.1538923 0 65202 -8.1538923 -8.1538923 2.459557e-06 2.668155e-06 2.3790902e-06 2.331426e-06 -8.1538923 0 Loop time of 12.0402 on 1 procs for 712 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15358335842 -8.15389229305 -8.15389229305 Force two-norm initial, final = 0.0602616 3.68451e-08 Force max component initial, final = 0.0590357 7.19235e-09 Final line search alpha, max atom move = 0.5 3.59617e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.563 | 11.563 | 11.563 | 0.0 | 96.04 Neigh | 0.030551 | 0.030551 | 0.030551 | 0.0 | 0.25 Comm | 0.15051 | 0.15051 | 0.15051 | 0.0 | 1.25 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.01 Other | | 0.294 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 65202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65202 -8.1578492 -8.1578492 -8.1973165 0.97513417 -0.084118718 -25.482965 -8.1578492 0 65300 -8.1582755 -8.1582755 0.061188817 0.4529168 0.16336014 -0.43271049 -8.1582755 0 65400 -8.1582764 -8.1582764 0.0073225695 0.023870512 0.00072011681 -0.0026229208 -8.1582764 0 65500 -8.1582765 -8.1582765 -0.0063675417 -0.055277315 -0.023659086 0.059833776 -8.1582765 0 65600 -8.1582765 -8.1582765 -0.0031956113 -0.0017701907 -0.0043180841 -0.0034985591 -8.1582765 0 65700 -8.1582765 -8.1582765 0.00072250723 0.0011299979 9.0835269e-05 0.00094668855 -8.1582765 0 65761 -8.1582765 -8.1582765 5.7956441e-05 -0.00085976779 0.00025198726 0.00078164985 -8.1582765 0 Loop time of 9.48273 on 1 procs for 559 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 = -8.15784917349 -8.1582764624 -8.1582764624 Force two-norm initial, final = 0.070122 3.30419e-06 Force max component initial, final = 0.068695 2.31645e-06 Final line search alpha, max atom move = 1 2.31645e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8164 | 8.8164 | 8.8164 | 0.0 | 92.97 Neigh | 0.093793 | 0.093793 | 0.093793 | 0.0 | 0.99 Comm | 0.080767 | 0.080767 | 0.080767 | 0.0 | 0.85 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.01 Other | | 0.4903 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 65761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65761 -8.1628963 -8.1628963 -9.4015573 0.71955551 0.010012029 -28.934239 -8.1628963 0 65800 -8.1634217 -8.1634217 -2.7294592 -2.9664878 -1.1764689 -4.0454208 -8.1634217 0 65900 -8.1634584 -8.1634584 0.16006937 0.20505242 0.15415976 0.12099594 -8.1634584 0 66000 -8.1634586 -8.1634586 0.038436894 0.071185353 0.046858066 -0.0027327379 -8.1634586 0 66100 -8.1634587 -8.1634587 0.041868838 0.082216951 0.057228956 -0.013839393 -8.1634587 0 66200 -8.1634587 -8.1634587 0.0061099346 0.0099144184 0.0050714475 0.003343938 -8.1634587 0 66300 -8.1634587 -8.1634587 0.00041480242 0.00056491145 0.00010284417 0.00057665164 -8.1634587 0 66400 -8.1634587 -8.1634587 -4.6046991e-05 -2.4556395e-05 5.2810013e-05 -0.00016639459 -8.1634587 0 66467 -8.1634587 -8.1634587 -1.0891473e-07 -1.3032449e-07 -1.152082e-07 -8.1211507e-08 -8.1634587 0 Loop time of 11.7943 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16289632436 -8.16345871274 -8.16345871274 Force two-norm initial, final = 0.0795872 1.53597e-08 Force max component initial, final = 0.0779606 3.36815e-09 Final line search alpha, max atom move = 0.5 1.68407e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 93.97 Neigh | 0.12867 | 0.12867 | 0.12867 | 0.0 | 1.09 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 1.10 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.19 Other | | 0.4304 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 66467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66467 -8.1687387 -8.1687387 -10.552018 0.23380859 0.187133 -32.076994 -8.1687387 0 66500 -8.1693842 -8.1693842 1.4493828 -3.7163147 3.0983816 4.9660814 -8.1693842 0 66600 -8.1694438 -8.1694438 0.05601876 0.11292806 -0.42049408 0.47562229 -8.1694438 0 66700 -8.1694446 -8.1694446 0.020747609 -0.051050741 0.0039802265 0.10931334 -8.1694446 0 66800 -8.1694446 -8.1694446 0.013328268 0.046653183 0.0066966906 -0.013365069 -8.1694446 0 66900 -8.1694446 -8.1694446 0.00012446185 -0.00011168972 0.00016377413 0.00032130113 -8.1694446 0 67000 -8.1694446 -8.1694446 0.00031454296 -1.5113003e-05 0.000868167 9.057488e-05 -8.1694446 0 67002 -8.1694446 -8.1694446 -9.7590153e-06 -2.3044887e-05 -4.5543988e-05 3.931183e-05 -8.1694446 0 Loop time of 9.14574 on 1 procs for 535 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 = -8.16873873451 -8.1694446208 -8.1694446208 Force two-norm initial, final = 0.0882123 3.38837e-07 Force max component initial, final = 0.0863809 1.22581e-07 Final line search alpha, max atom move = 1 1.22581e-07 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6389 | 8.6389 | 8.6389 | 0.0 | 94.46 Neigh | 0.072803 | 0.072803 | 0.072803 | 0.0 | 0.80 Comm | 0.24086 | 0.24086 | 0.24086 | 0.0 | 2.63 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.01 Other | | 0.1917 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 67002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67002 -8.1753319 -8.1753319 -11.569788 -0.5977541 0.50471423 -34.616324 -8.1753319 0 67100 -8.1761648 -8.1761648 -0.94493019 -0.83616245 -0.34694533 -1.6516828 -8.1761648 0 67200 -8.1761706 -8.1761706 0.20127597 -0.072015708 0.3227144 0.35312923 -8.1761706 0 67300 -8.1761713 -8.1761713 0.0087817129 0.18287616 -0.16432623 0.0077952068 -8.1761713 0 67400 -8.1761718 -8.1761718 -0.0084067058 0.037305296 -0.093794959 0.031269546 -8.1761718 0 67500 -8.1761718 -8.1761718 0.027904265 0.090016826 -0.011872238 0.005568207 -8.1761718 0 67600 -8.1761719 -8.1761719 -0.038537652 -0.033664689 -0.077332793 -0.004615473 -8.1761719 0 67700 -8.1761719 -8.1761719 0.019213295 0.015515823 0.042284744 -0.00016068336 -8.1761719 0 67800 -8.1761719 -8.1761719 -0.00026599716 0.0076419544 -0.0045296302 -0.0039103156 -8.1761719 0 67872 -8.1761719 -8.1761719 -1.3561287e-06 3.0279274e-06 -2.7561094e-06 -4.3402042e-06 -8.1761719 0 Loop time of 14.8326 on 1 procs for 870 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 = -8.17533185087 -8.17617190047 -8.17617190047 Force two-norm initial, final = 0.0952224 1.87056e-08 Force max component initial, final = 0.093163 1.16813e-08 Final line search alpha, max atom move = 1 1.16813e-08 Iterations, force evaluations = 870 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.745 | 13.745 | 13.745 | 0.0 | 92.67 Neigh | 0.17886 | 0.17886 | 0.17886 | 0.0 | 1.21 Comm | 0.30031 | 0.30031 | 0.30031 | 0.0 | 2.02 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 0.01 Other | | 0.6057 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 67872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67872 -8.1825175 -8.1825175 -12.283708 -1.816 1.0352897 -36.070413 -8.1825175 0 67900 -8.1833518 -8.1833518 -0.76832875 0.30415301 0.55522079 -3.1643601 -8.1833518 0 68000 -8.1834459 -8.1834459 0.066955393 -0.041031048 -0.031129748 0.27302697 -8.1834459 0 68100 -8.1834471 -8.1834471 0.15105483 0.16744177 0.083034561 0.20268816 -8.1834471 0 68200 -8.1834473 -8.1834473 0.067297099 0.09706043 0.058621324 0.046209543 -8.1834473 0 68300 -8.1834474 -8.1834474 -0.0043405259 0.021020939 -0.088958821 0.054916305 -8.1834474 0 68400 -8.1834475 -8.1834475 -0.0017535804 -0.00028929913 -0.022919732 0.01794829 -8.1834475 0 68500 -8.1834475 -8.1834475 0.00068227136 0.00040075125 -0.0019876395 0.0036337024 -8.1834475 0 68600 -8.1834475 -8.1834475 0.0052072609 0.0068027262 0.0045127436 0.0043063129 -8.1834475 0 68700 -8.1834475 -8.1834475 7.9310927e-08 0.00037797383 0.00095937473 -0.0013371106 -8.1834475 0 68782 -8.1834475 -8.1834475 -2.6225682e-05 -2.1421996e-05 1.5504054e-06 -5.8805456e-05 -8.1834475 0 Loop time of 15.5396 on 1 procs for 910 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 = -8.18251753865 -8.18344746642 -8.18344746642 Force two-norm initial, final = 0.0993704 1.68726e-07 Force max component initial, final = 0.0970145 1.58173e-07 Final line search alpha, max atom move = 1 1.58173e-07 Iterations, force evaluations = 910 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.611 | 14.611 | 14.611 | 0.0 | 94.03 Neigh | 0.16105 | 0.16105 | 0.16105 | 0.0 | 1.04 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.98 Output | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.13 Modify | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 0.01 Other | | 0.5921 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 68782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68782 -8.1899511 -8.1899511 -12.36979 -3.3079297 1.8847964 -35.686236 -8.1899511 0 68800 -8.1907342 -8.1907342 -0.98441193 3.540849 -3.9321852 -2.5618996 -8.1907342 0 68900 -8.1908756 -8.1908756 0.24965569 1.036913 -0.059885221 -0.22806069 -8.1908756 0 69000 -8.1908762 -8.1908762 0.0083288754 0.025345586 -0.080719302 0.080360342 -8.1908762 0 69100 -8.1908764 -8.1908764 -0.020632974 0.096368148 -0.060872194 -0.097394875 -8.1908764 0 69200 -8.1908764 -8.1908764 0.0005935041 0.0042034899 0.00065318214 -0.0030761597 -8.1908764 0 69300 -8.1908764 -8.1908764 -0.001203629 -0.0019678105 -0.0016433846 3.0799511e-07 -8.1908764 0 69400 -8.1908764 -8.1908764 0.00033427053 0.00026803559 0.00029805322 0.00043672279 -8.1908764 0 69500 -8.1908764 -8.1908764 3.8523513e-06 7.1301097e-05 -1.5029737e-05 -4.4714306e-05 -8.1908764 0 69574 -8.1908764 -8.1908764 1.147788e-05 -6.9166186e-05 4.3506877e-05 6.0092949e-05 -8.1908764 0 Loop time of 13.5327 on 1 procs for 792 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 = -8.18995108838 -8.19087638878 -8.19087638878 Force two-norm initial, final = 0.0987065 2.75953e-07 Force max component initial, final = 0.095919 1.85772e-07 Final line search alpha, max atom move = 1 1.85772e-07 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.602 | 12.602 | 12.602 | 0.0 | 93.12 Neigh | 0.16038 | 0.16038 | 0.16038 | 0.0 | 1.19 Comm | 0.20696 | 0.20696 | 0.20696 | 0.0 | 1.53 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.042473 | 0.042473 | 0.042473 | 0.0 | 0.31 Other | | 0.5207 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 69574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69574 -8.1970251 -8.1970251 -11.490668 -5.0845583 3.1732769 -32.560723 -8.1970251 0 69600 -8.1977436 -8.1977436 0.60014045 0.8140985 0.32053577 0.66578708 -8.1977436 0 69700 -8.1978016 -8.1978016 -0.0652348 0.056857016 0.22554121 -0.47810263 -8.1978016 0 69800 -8.1978025 -8.1978025 0.027256563 -0.012056004 -0.020505031 0.11433072 -8.1978025 0 69900 -8.1978026 -8.1978026 0.010487929 0.02223788 -0.0020168083 0.011242715 -8.1978026 0 70000 -8.1978026 -8.1978026 0.0055527549 0.025355496 -0.024856106 0.016158875 -8.1978026 0 70100 -8.1978026 -8.1978026 0.0022444836 0.002927709 0.0019507185 0.0018550234 -8.1978026 0 70200 -8.1978026 -8.1978026 -0.00024222631 -0.0014134071 0.0010221362 -0.00033540801 -8.1978026 0 70300 -8.1978026 -8.1978026 0.0001376371 0.00020186702 -0.00013642125 0.00034746553 -8.1978026 0 70349 -8.1978026 -8.1978026 0.00034405267 0.0011510211 -0.00010059339 -1.8269678e-05 -8.1978026 0 Loop time of 13.0932 on 1 procs for 775 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 = -8.19702506944 -8.19780262992 -8.19780262992 Force two-norm initial, final = 0.0910383 3.1097e-06 Force max component initial, final = 0.087464 3.08999e-06 Final line search alpha, max atom move = 1 3.08999e-06 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 93.23 Neigh | 0.15368 | 0.15368 | 0.15368 | 0.0 | 1.17 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.97 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.01 Other | | 0.6034 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 70349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70349 -8.2028703 -8.2028703 -9.3118391 -6.8837657 4.9085206 -25.960272 -8.2028703 0 70400 -8.2033342 -8.2033342 -2.5205725 -3.4932886 -3.0619458 -1.0064832 -8.2033342 0 70500 -8.2033639 -8.2033639 0.035234995 0.036908565 0.037002476 0.031793944 -8.2033639 0 70600 -8.2033641 -8.2033641 -0.0056795492 -0.06310653 0.055130993 -0.0090631115 -8.2033641 0 70700 -8.2033641 -8.2033641 0.00058103125 0.00074029843 0.00062011922 0.0003826761 -8.2033641 0 70800 -8.2033641 -8.2033641 -3.0975718e-06 -0.0017271949 -0.0021923027 0.0039102049 -8.2033641 0 70900 -8.2033641 -8.2033641 0.00032696595 0.00019224913 0.00021559628 0.00057305244 -8.2033641 0 71000 -8.2033641 -8.2033641 0.00069929726 0.00088001281 0.00082677347 0.0003911055 -8.2033641 0 71100 -8.2033641 -8.2033641 2.9725878e-05 2.8924837e-06 3.2010314e-05 5.4274837e-05 -8.2033641 0 71165 -8.2033641 -8.2033641 -2.8785398e-06 -3.9987847e-06 -5.8173693e-06 1.1805346e-06 -8.2033641 0 Loop time of 13.698 on 1 procs for 816 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 = -8.20287033138 -8.20336407086 -8.20336407086 Force two-norm initial, final = 0.0749851 2.8149e-08 Force max component initial, final = 0.0696964 1.56094e-08 Final line search alpha, max atom move = 1 1.56094e-08 Iterations, force evaluations = 816 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 95.14 Neigh | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.73 Comm | 0.18713 | 0.18713 | 0.18713 | 0.0 | 1.37 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.16 Other | | 0.3553 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 21 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 : 71165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71165 -8.2065871 -8.2065871 -5.8373062 -8.3382104 6.9071342 -16.080842 -8.2065871 0 71200 -8.2067659 -8.2067659 0.83278798 2.6286371 -1.8499489 1.7196757 -8.2067659 0 71300 -8.2067765 -8.2067765 -0.13926529 -0.30132347 0.082495317 -0.19896771 -8.2067765 0 71400 -8.2067766 -8.2067766 -0.064228741 -0.045776965 -0.037823939 -0.10908532 -8.2067766 0 71500 -8.2067766 -8.2067766 -0.0030879522 -0.00080688367 -0.004330868 -0.0041261049 -8.2067766 0 71547 -8.2067766 -8.2067766 -7.1988495e-05 -0.00017739988 -0.0003528559 0.0003142903 -8.2067766 0 Loop time of 6.33479 on 1 procs for 382 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 = -8.206587093 -8.2067766424 -8.2067766424 Force two-norm initial, final = 0.0529686 1.65808e-06 Force max component initial, final = 0.0431553 9.46489e-07 Final line search alpha, max atom move = 1 9.46489e-07 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9546 | 5.9546 | 5.9546 | 0.0 | 94.00 Neigh | 0.027122 | 0.027122 | 0.027122 | 0.0 | 0.43 Comm | 0.096103 | 0.096103 | 0.096103 | 0.0 | 1.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.01 Other | | 0.256 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 71547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71547 -8.2077387 -8.2077387 -1.8114699 -9.3113299 8.669798 -4.7928778 -8.2077387 0 71600 -8.2077607 -8.2077607 0.028664031 0.092214624 -0.031658581 0.025436052 -8.2077607 0 71700 -8.2077609 -8.2077609 -0.0027508853 -0.0048557241 -0.0087745697 0.0053776379 -8.2077609 0 71800 -8.2077609 -8.2077609 0.00021337316 -0.0076601421 0.0046704248 0.0036298368 -8.2077609 0 71900 -8.2077609 -8.2077609 -0.00013589272 -0.00085021826 -0.0048806219 0.005323162 -8.2077609 0 71937 -8.2077609 -8.2077609 -2.5178238e-06 -0.00031876987 0.00024843427 6.2782124e-05 -8.2077609 0 Loop time of 6.61727 on 1 procs for 390 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20773867812 -8.20776085939 -8.20776085939 Force two-norm initial, final = 0.0365971 1.14208e-06 Force max component initial, final = 0.0249824 8.5542e-07 Final line search alpha, max atom move = 1 8.5542e-07 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3203 | 6.3203 | 6.3203 | 0.0 | 95.51 Neigh | 0.0026262 | 0.0026262 | 0.0026262 | 0.0 | 0.04 Comm | 0.056622 | 0.056622 | 0.056622 | 0.0 | 0.86 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.01 Other | | 0.2367 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 71937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71937 -8.2066865 -8.2066865 2.0181927 0.38800941 0.33091734 5.3356514 -8.2066865 0 72000 -8.2067042 -8.2067042 -0.040322866 -0.43122274 0.11611546 0.19413868 -8.2067042 0 72100 -8.2067051 -8.2067051 -0.02496652 -0.07332108 0.15016109 -0.15173957 -8.2067051 0 72200 -8.2067052 -8.2067052 0.00098810247 -0.02134033 0.015736923 0.0085677148 -8.2067052 0 72300 -8.2067053 -8.2067053 6.545271e-05 -0.0020863576 -0.0010984583 0.003381174 -8.2067053 0 72400 -8.2067053 -8.2067053 0.00070750982 0.0013927528 0.00040774043 0.0003220362 -8.2067053 0 72500 -8.2067053 -8.2067053 -2.9605762e-05 3.0514173e-05 -1.8329237e-05 -0.00010100222 -8.2067053 0 72553 -8.2067053 -8.2067053 -2.1187803e-05 -2.7927836e-05 -1.1457424e-05 -2.4178148e-05 -8.2067053 0 Loop time of 10.4652 on 1 procs for 616 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 = -8.20668649685 -8.20670529169 -8.20670529169 Force two-norm initial, final = 0.0147552 1.05749e-07 Force max component initial, final = 0.0143146 7.49319e-08 Final line search alpha, max atom move = 1 7.49319e-08 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8395 | 9.8395 | 9.8395 | 0.0 | 94.02 Neigh | 0.003938 | 0.003938 | 0.003938 | 0.0 | 0.04 Comm | 0.22357 | 0.22357 | 0.22357 | 0.0 | 2.14 Output | 0.016586 | 0.016586 | 0.016586 | 0.0 | 0.16 Modify | 0.017726 | 0.017726 | 0.017726 | 0.0 | 0.17 Other | | 0.3639 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 72553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72553 -8.2053314 -8.2053314 2.5031991 -8.6461408 9.3118815 6.8438567 -8.2053314 0 72600 -8.2053671 -8.2053671 0.062185906 -0.045058297 -0.17156088 0.4031769 -8.2053671 0 72700 -8.2053678 -8.2053678 -0.0062290445 -0.052064352 0.012131594 0.021245625 -8.2053678 0 72800 -8.2053679 -8.2053679 0.00013949673 0.026571643 -0.017681236 -0.0084719164 -8.2053679 0 72900 -8.2053679 -8.2053679 0.0056722056 0.0046452214 0.026660847 -0.014289451 -8.2053679 0 73000 -8.2053679 -8.2053679 0.00066313273 0.00057561592 0.00064526708 0.00076851518 -8.2053679 0 73072 -8.2053679 -8.2053679 -5.7487694e-06 -7.7789449e-06 -1.0643296e-05 1.1759325e-06 -8.2053679 0 Loop time of 8.79654 on 1 procs for 519 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20533141219 -8.2053678808 -8.2053678808 Force two-norm initial, final = 0.0389551 4.00583e-08 Force max component initial, final = 0.024984 2.85521e-08 Final line search alpha, max atom move = 0.5 1.4276e-08 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2 | 8.2 | 8.2 | 0.0 | 93.22 Neigh | 0.0026162 | 0.0026162 | 0.0026162 | 0.0 | 0.03 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 1.62 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.01 Other | | 0.4497 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 73072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73072 -8.2026787 -8.2026787 4.9491616 -7.6843292 9.2089603 13.322854 -8.2026787 0 73100 -8.2027839 -8.2027839 0.077601606 0.23143166 0.074360367 -0.07298721 -8.2027839 0 73200 -8.2027954 -8.2027954 0.17304552 0.054394644 0.35770617 0.10703574 -8.2027954 0 73300 -8.2027955 -8.2027955 0.013800334 -0.017540877 0.04508579 0.01385609 -8.2027955 0 73400 -8.2027955 -8.2027955 -0.0017545885 -0.001517467 -0.0025745778 -0.0011717207 -8.2027955 0 73457 -8.2027955 -8.2027955 -2.4109057e-05 5.2359758e-06 -2.9384849e-06 -7.4624661e-05 -8.2027955 0 Loop time of 6.5301 on 1 procs for 385 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20267871834 -8.20279547564 -8.20279547564 Force two-norm initial, final = 0.0488062 4.4855e-07 Force max component initial, final = 0.0357488 2.00227e-07 Final line search alpha, max atom move = 0.5 1.00113e-07 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1433 | 6.1433 | 6.1433 | 0.0 | 94.08 Neigh | 0.046211 | 0.046211 | 0.046211 | 0.0 | 0.71 Comm | 0.093341 | 0.093341 | 0.093341 | 0.0 | 1.43 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.01 Other | | 0.2463 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 73457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73457 -8.1995777 -8.1995777 5.97236 -6.4586023 8.3365394 16.039143 -8.1995777 0 73500 -8.1997345 -8.1997345 0.22272426 0.24846181 0.20965362 0.21005733 -8.1997345 0 73600 -8.1997399 -8.1997399 0.012198242 0.014861177 0.0055038332 0.016229715 -8.1997399 0 73700 -8.1997399 -8.1997399 0.0093236916 -0.018995303 0.0068052266 0.040161151 -8.1997399 0 73800 -8.1997399 -8.1997399 0.00094423945 0.0036011303 -0.0009810132 0.00021260131 -8.1997399 0 73900 -8.1997399 -8.1997399 0.00045572413 0.00045865005 0.00063425552 0.00027426681 -8.1997399 0 73952 -8.1997399 -8.1997399 8.7728354e-07 2.1880384e-05 -1.1057889e-05 -8.1906449e-06 -8.1997399 0 Loop time of 8.35193 on 1 procs for 495 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 = -8.1995777392 -8.19973994818 -8.19973994818 Force two-norm initial, final = 0.0524593 7.71592e-08 Force max component initial, final = 0.0430453 5.87456e-08 Final line search alpha, max atom move = 1 5.87456e-08 Iterations, force evaluations = 495 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9387 | 7.9387 | 7.9387 | 0.0 | 95.05 Neigh | 0.018972 | 0.018972 | 0.018972 | 0.0 | 0.23 Comm | 0.12297 | 0.12297 | 0.12297 | 0.0 | 1.47 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.27 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 73952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73952 -8.1965978 -8.1965978 5.8776141 -5.1751877 7.0073177 15.800712 -8.1965978 0 74000 -8.1967472 -8.1967472 0.39584971 0.17381485 0.64048882 0.37324546 -8.1967472 0 74100 -8.1967524 -8.1967524 0.075566266 0.10846739 0.057425369 0.060806041 -8.1967524 0 74200 -8.1967526 -8.1967526 0.013986958 0.045867743 0.079460494 -0.083367362 -8.1967526 0 74300 -8.1967526 -8.1967526 -0.028743029 -0.021453317 -0.00025489599 -0.064520873 -8.1967526 0 74400 -8.1967526 -8.1967526 0.0021206288 -0.0051234179 0.009569395 0.0019159094 -8.1967526 0 74500 -8.1967526 -8.1967526 0.00041982092 0.00038852346 0.0012929642 -0.00042202489 -8.1967526 0 74511 -8.1967526 -8.1967526 -0.00016132556 4.2383796e-05 -0.00036896658 -0.00015739389 -8.1967526 0 Loop time of 9.53725 on 1 procs for 559 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 = -8.19659776457 -8.19675263085 -8.19675263085 Force two-norm initial, final = 0.0493948 1.09436e-06 Force max component initial, final = 0.0424149 9.90587e-07 Final line search alpha, max atom move = 1 9.90587e-07 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0511 | 9.0511 | 9.0511 | 0.0 | 94.90 Neigh | 0.0081849 | 0.0081849 | 0.0081849 | 0.0 | 0.09 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 1.11 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.038302 | 0.038302 | 0.038302 | 0.0 | 0.40 Other | | 0.334 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 74511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74511 -8.1940689 -8.1940689 5.0889556 -3.9036523 5.5077212 13.662798 -8.1940689 0 74600 -8.1941833 -8.1941833 -0.12311468 0.0042626282 -0.30390407 -0.069702593 -8.1941833 0 74700 -8.1941839 -8.1941839 -0.0094946137 0.050316355 -0.0032707588 -0.075529438 -8.1941839 0 74800 -8.1941841 -8.1941841 -0.07967271 -0.03956748 -0.027264685 -0.17218597 -8.1941841 0 74900 -8.1941842 -8.1941842 -0.0067637739 0.003924281 -0.0055720612 -0.018643541 -8.1941842 0 75000 -8.1941842 -8.1941842 -0.00047502449 -0.0010901691 -0.00053414096 0.0001992366 -8.1941842 0 75100 -8.1941842 -8.1941842 -0.00030426772 -0.00016028416 -0.00069430896 -5.8210024e-05 -8.1941842 0 75118 -8.1941842 -8.1941842 -0.0001662271 -0.00036742809 -0.00027985053 0.00014859731 -8.1941842 0 Loop time of 10.2402 on 1 procs for 607 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 = -8.19406893097 -8.19418418527 -8.19418418527 Force two-norm initial, final = 0.0417564 1.40161e-06 Force max component initial, final = 0.0366842 9.86815e-07 Final line search alpha, max atom move = 1 9.86815e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6465 | 9.6465 | 9.6465 | 0.0 | 94.20 Neigh | 0.040742 | 0.040742 | 0.040742 | 0.0 | 0.40 Comm | 0.16187 | 0.16187 | 0.16187 | 0.0 | 1.58 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.01 Other | | 0.3895 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 75118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75118 -8.1921658 -8.1921658 3.8710582 -2.7271302 3.9390052 10.4013 -8.1921658 0 75200 -8.1922327 -8.1922327 0.04867971 0.078562 0.034758716 0.032718414 -8.1922327 0 75300 -8.1922329 -8.1922329 0.017959323 0.088315379 0.0038422663 -0.038279678 -8.1922329 0 75400 -8.1922329 -8.1922329 0.00047258628 0.0014008005 -0.0001936025 0.00021056081 -8.1922329 0 75500 -8.1922329 -8.1922329 0.0020500126 0.00043995451 0.0031646194 0.0025454638 -8.1922329 0 75600 -8.1922329 -8.1922329 -1.0384789e-07 2.1350332e-06 -1.2023195e-06 -1.2442574e-06 -8.1922329 0 75670 -8.1922329 -8.1922329 -6.1492427e-07 -8.8897495e-07 -4.1413259e-07 -5.4166526e-07 -8.1922329 0 Loop time of 9.30124 on 1 procs for 552 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 = -8.19216576178 -8.19223287243 -8.19223287243 Force two-norm initial, final = 0.0313936 3.36135e-09 Force max component initial, final = 0.0279328 2.38785e-09 Final line search alpha, max atom move = 1 2.38785e-09 Iterations, force evaluations = 552 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8156 | 8.8156 | 8.8156 | 0.0 | 94.78 Neigh | 0.066377 | 0.066377 | 0.066377 | 0.0 | 0.71 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 1.45 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.01 Other | | 0.2826 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 75670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75670 -8.1909733 -8.1909733 2.4106387 -1.6435716 2.3502979 6.5251898 -8.1909733 0 75700 -8.1909985 -8.1909985 0.0051792534 -0.01647527 0.017468228 0.014544802 -8.1909985 0 75800 -8.1910002 -8.1910002 -0.0063996673 -0.014992617 -0.0043536116 0.00014722693 -8.1910002 0 75900 -8.1910002 -8.1910002 -0.00056453332 -0.00099818158 0.00041672966 -0.001112148 -8.1910002 0 76000 -8.1910002 -8.1910002 -5.4282546e-06 -9.4239576e-07 1.8387658e-06 -1.7181134e-05 -8.1910002 0 76024 -8.1910002 -8.1910002 4.5883411e-07 -2.2189929e-07 5.4776064e-06 -3.8792048e-06 -8.1910002 0 Loop time of 5.94057 on 1 procs for 354 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 = -8.19097326681 -8.19100017185 -8.19100017185 Force two-norm initial, final = 0.0195519 2.3672e-08 Force max component initial, final = 0.0175262 1.47137e-08 Final line search alpha, max atom move = 0.5 7.35687e-09 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7001 | 5.7001 | 5.7001 | 0.0 | 95.95 Neigh | 0.0027299 | 0.0027299 | 0.0027299 | 0.0 | 0.05 Comm | 0.096319 | 0.096319 | 0.096319 | 0.0 | 1.62 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.01 Other | | 0.1405 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 76024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76024 -8.1905295 -8.1905295 0.90836218 -0.62040699 0.87269216 2.4728014 -8.1905295 0 76100 -8.1905335 -8.1905335 -0.049351955 -0.072316659 -0.049034106 -0.0267051 -8.1905335 0 76200 -8.1905335 -8.1905335 0.0080165665 0.006285782 0.0049982299 0.012765688 -8.1905335 0 76300 -8.1905335 -8.1905335 5.4718417e-05 0.00014532678 0.00010396166 -8.5133188e-05 -8.1905335 0 76354 -8.1905335 -8.1905335 3.4863861e-05 2.436476e-05 1.8628543e-05 6.1598279e-05 -8.1905335 0 Loop time of 5.54609 on 1 procs for 330 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 = -8.19052946919 -8.19053349994 -8.19053349994 Force two-norm initial, final = 0.0073994 1.85793e-07 Force max component initial, final = 0.00664243 1.65464e-07 Final line search alpha, max atom move = 1 1.65464e-07 Iterations, force evaluations = 330 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1629 | 5.1629 | 5.1629 | 0.0 | 93.09 Neigh | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.02 Comm | 0.11039 | 0.11039 | 0.11039 | 0.0 | 1.99 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.01 Other | | 0.2706 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 76354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76354 -8.1908474 -8.1908474 -0.59638186 0.35980974 -0.55837791 -1.5905774 -8.1908474 0 76400 -8.1908489 -8.1908489 -0.0041760574 0.025407834 -0.014541549 -0.023394457 -8.1908489 0 76500 -8.1908489 -8.1908489 -0.0052688072 0.003222787 -0.0066754665 -0.012353742 -8.1908489 0 76600 -8.1908489 -8.1908489 -0.0074953256 -0.0057230122 -0.005748626 -0.011014339 -8.1908489 0 76700 -8.1908489 -8.1908489 -0.005605397 -0.0070640386 -0.0050507596 -0.0047013927 -8.1908489 0 76759 -8.1908489 -8.1908489 -1.9060758e-05 -9.4902323e-05 -7.8924253e-05 0.0001166443 -8.1908489 0 Loop time of 6.62236 on 1 procs for 405 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 = -8.19084743534 -8.19084893103 -8.19084893103 Force two-norm initial, final = 0.00471619 5.50974e-07 Force max component initial, final = 0.00427277 3.13343e-07 Final line search alpha, max atom move = 1 3.13343e-07 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2446 | 6.2446 | 6.2446 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17621 | 0.17621 | 0.17621 | 0.0 | 2.66 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.2005 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 76759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76759 -8.1919192 -8.1919192 -2.045267 1.3227972 -1.9549848 -5.5036135 -8.1919192 0 76800 -8.1919378 -8.1919378 0.95024735 1.4169556 1.0752543 0.35853212 -8.1919378 0 76900 -8.1919385 -8.1919385 -0.0038336644 0.0014515982 -0.0099616751 -0.0029909164 -8.1919385 0 76968 -8.1919385 -8.1919385 3.603901e-05 9.963305e-06 0.00015101852 -5.2864792e-05 -8.1919385 0 Loop time of 3.29565 on 1 procs for 209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19191924416 -8.19193847627 -8.19193847627 Force two-norm initial, final = 0.0164088 5.1897e-07 Force max component initial, final = 0.014784 4.0564e-07 Final line search alpha, max atom move = 1 4.0564e-07 Iterations, force evaluations = 209 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9858 | 2.9858 | 2.9858 | 0.0 | 90.60 Neigh | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.04 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 3.20 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Other | | 0.2025 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 76968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76968 -8.1937114 -8.1937114 -3.3823918 2.2934465 -3.3369687 -9.1036533 -8.1937114 0 77000 -8.1937625 -8.1937625 0.15046094 0.41265445 -0.4624263 0.50115468 -8.1937625 0 77100 -8.1937652 -8.1937652 -0.013397282 -0.009448078 0.040622633 -0.0713664 -8.1937652 0 77200 -8.1937654 -8.1937654 -0.026460066 -0.025267204 0.033183391 -0.087296385 -8.1937654 0 77300 -8.1937654 -8.1937654 -0.00078945843 0.017402275 0.0030081454 -0.022778795 -8.1937654 0 77400 -8.1937654 -8.1937654 0.013605186 0.016861538 0.007896107 0.016057914 -8.1937654 0 77500 -8.1937654 -8.1937654 -0.0095835824 -0.010405788 -0.0078775585 -0.0104674 -8.1937654 0 77600 -8.1937654 -8.1937654 0.0029083046 0.0019896937 0.0044678888 0.0022673313 -8.1937654 0 77700 -8.1937654 -8.1937654 -1.7153757e-05 -0.00025922306 -0.00013416959 0.00034193138 -8.1937654 0 77800 -8.1937654 -8.1937654 2.2489344e-06 -9.3243962e-07 -1.8994516e-06 9.5786946e-06 -8.1937654 0 77879 -8.1937654 -8.1937654 4.5638021e-08 6.1092114e-08 3.9586938e-08 3.623501e-08 -8.1937654 0 Loop time of 14.4289 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 = -8.19371136543 -8.19376542604 -8.19376542604 Force two-norm initial, final = 0.0273021 2.46694e-10 Force max component initial, final = 0.0244524 1.64062e-10 Final line search alpha, max atom move = 1 1.64062e-10 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.558 | 13.558 | 13.558 | 0.0 | 93.96 Neigh | 0.067836 | 0.067836 | 0.067836 | 0.0 | 0.47 Comm | 0.1156 | 0.1156 | 0.1156 | 0.0 | 0.80 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.01 Other | | 0.6854 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 77879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77879 -8.1961448 -8.1961448 -4.6022811 3.1978693 -4.7282777 -12.276435 -8.1961448 0 77900 -8.1962316 -8.1962316 0.58923335 0.44787335 0.75974265 0.56008404 -8.1962316 0 78000 -8.1962443 -8.1962443 0.0098695031 0.0060246848 -0.0033675896 0.026951414 -8.1962443 0 78100 -8.1962444 -8.1962444 0.03740686 0.065666291 0.021360162 0.025194128 -8.1962444 0 78200 -8.1962445 -8.1962445 -0.01232085 -0.014774063 -0.017059118 -0.0051293696 -8.1962445 0 78300 -8.1962445 -8.1962445 -2.1236382e-05 -0.0017010034 0.00015989623 0.001477398 -8.1962445 0 78325 -8.1962445 -8.1962445 1.2963101e-05 6.2525817e-05 -1.082198e-05 -1.2814535e-05 -8.1962445 0 Loop time of 7.09893 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19614483777 -8.19624445295 -8.19624445295 Force two-norm initial, final = 0.0370827 3.18949e-07 Force max component initial, final = 0.0329697 1.67875e-07 Final line search alpha, max atom move = 1 1.67875e-07 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4332 | 6.4332 | 6.4332 | 0.0 | 90.62 Neigh | 0.025903 | 0.025903 | 0.025903 | 0.0 | 0.36 Comm | 0.07815 | 0.07815 | 0.07815 | 0.0 | 1.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.01 Other | | 0.5605 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 78325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78325 -8.1990652 -8.1990652 -5.3990801 4.2732192 -6.0420013 -14.428458 -8.1990652 0 78400 -8.1992045 -8.1992045 -0.96053854 -1.5422707 -0.41783288 -0.92151205 -8.1992045 0 78500 -8.1992059 -8.1992059 0.0098616286 -0.0040108204 -0.020644461 0.054240167 -8.1992059 0 78600 -8.1992059 -8.1992059 0.014971655 -0.017030827 0.051232664 0.010713127 -8.1992059 0 78700 -8.199206 -8.199206 -0.0029738923 -0.0043950363 -0.0015015564 -0.0030250841 -8.199206 0 78800 -8.199206 -8.199206 -0.00028848394 -0.00038986638 -0.00028659624 -0.0001889892 -8.199206 0 78881 -8.199206 -8.199206 2.949382e-06 3.6832809e-06 1.2937435e-06 3.8711215e-06 -8.199206 0 Loop time of 8.86236 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 = -8.19906522764 -8.19920598471 -8.19920598471 Force two-norm initial, final = 0.0443891 3.68186e-08 Force max component initial, final = 0.0387416 1.03948e-08 Final line search alpha, max atom move = 1 1.03948e-08 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3286 | 8.3286 | 8.3286 | 0.0 | 93.98 Neigh | 0.065382 | 0.065382 | 0.065382 | 0.0 | 0.74 Comm | 0.057861 | 0.057861 | 0.057861 | 0.0 | 0.65 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.24 Other | | 0.3888 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 78881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78881 -8.2021884 -8.2021884 -5.6362655 5.4509917 -7.2592581 -15.10053 -8.2021884 0 78900 -8.2023251 -8.2023251 1.0307102 -1.0428061 1.502833 2.6321038 -8.2023251 0 79000 -8.2023457 -8.2023457 -0.034838066 -0.17233456 0.0064561666 0.0613642 -8.2023457 0 79100 -8.2023459 -8.2023459 -0.023708828 0.041407453 -0.068454664 -0.044079272 -8.2023459 0 79200 -8.2023459 -8.2023459 -0.0014668299 -0.0023126414 0.00078981563 -0.0028776639 -8.2023459 0 79246 -8.2023459 -8.2023459 1.757445e-05 -2.0165719e-05 6.7105224e-05 5.783843e-06 -8.2023459 0 Loop time of 5.81544 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20218835016 -8.20234592203 -8.20234592203 Force two-norm initial, final = 0.0481702 3.96431e-07 Force max component initial, final = 0.040537 1.8012e-07 Final line search alpha, max atom move = 0.5 9.006e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4832 | 5.4832 | 5.4832 | 0.0 | 94.29 Neigh | 0.049054 | 0.049054 | 0.049054 | 0.0 | 0.84 Comm | 0.054575 | 0.054575 | 0.054575 | 0.0 | 0.94 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.01 Other | | 0.2276 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 79246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79246 -8.2050357 -8.2050357 -5.0395467 6.6750644 -8.295422 -13.498282 -8.2050357 0 79300 -8.2051613 -8.2051613 0.23074519 -0.10424294 0.27506999 0.52140851 -8.2051613 0 79400 -8.2051644 -8.2051644 -0.024479636 -0.010108317 -0.064526354 0.0011957643 -8.2051644 0 79500 -8.2051645 -8.2051645 0.027120936 0.017588681 0.030944235 0.032829892 -8.2051645 0 79600 -8.2051645 -8.2051645 -0.00030400333 -0.00043695494 -0.00026514662 -0.00020990842 -8.2051645 0 79700 -8.2051645 -8.2051645 0.0015538421 0.0013095327 0.00083461508 0.0025173784 -8.2051645 0 79800 -8.2051645 -8.2051645 -0.00011443841 -0.00044878644 4.8367961e-05 5.7103262e-05 -8.2051645 0 79900 -8.2051645 -8.2051645 -0.00010016227 -1.9440352e-05 -0.00013973839 -0.00014130806 -8.2051645 0 79953 -8.2051645 -8.2051645 -1.1671256e-07 -5.0003033e-07 -6.2615425e-08 2.1250808e-07 -8.2051645 0 Loop time of 11.2077 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20503566655 -8.20516450683 -8.20516450683 Force two-norm initial, final = 0.0468693 3.10847e-08 Force max component initial, final = 0.0362274 6.68477e-09 Final line search alpha, max atom move = 0.5 3.34238e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 95.17 Neigh | 0.027409 | 0.027409 | 0.027409 | 0.0 | 0.24 Comm | 0.099483 | 0.099483 | 0.099483 | 0.0 | 0.89 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.16 Other | | 0.3963 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 79953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79953 -8.2068898 -8.2068898 -3.1637109 7.9659801 -8.8546576 -8.6024553 -8.2068898 0 80000 -8.2069447 -8.2069447 0.38152518 0.19368683 0.4846311 0.46625761 -8.2069447 0 80100 -8.2069454 -8.2069454 -0.050836417 -0.0074566879 -0.026357585 -0.11869498 -8.2069454 0 80200 -8.2069455 -8.2069455 -0.021664551 0.0063252053 -0.014857223 -0.056461634 -8.2069455 0 80300 -8.2069457 -8.2069457 -0.0029968284 0.026268228 0.0092547678 -0.04451348 -8.2069457 0 80400 -8.2069458 -8.2069458 0.025826943 0.026566314 0.021327238 0.029587277 -8.2069458 0 80500 -8.2069458 -8.2069458 0.00055422818 0.00093265525 0.00090125403 -0.00017122475 -8.2069458 0 80600 -8.2069458 -8.2069458 0.00016992244 0.00015030199 0.0004050672 -4.560187e-05 -8.2069458 0 80659 -8.2069458 -8.2069458 -4.0080802e-08 -4.1688961e-07 4.4886336e-07 -1.5221615e-07 -8.2069458 0 Loop time of 11.1769 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20688978932 -8.20694582318 -8.20694582318 Force two-norm initial, final = 0.0397766 4.57715e-08 Force max component initial, final = 0.0237598 1.05547e-08 Final line search alpha, max atom move = 0.5 5.27733e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.72 | 10.72 | 10.72 | 0.0 | 95.91 Neigh | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.23 Comm | 0.12794 | 0.12794 | 0.12794 | 0.0 | 1.14 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021905 | 0.021905 | 0.021905 | 0.0 | 0.20 Other | | 0.2815 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 80659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80659 -8.2068832 -8.2068832 0.15246709 8.9955716 -8.8047564 0.2665861 -8.2068832 0 80700 -8.2068895 -8.2068895 -0.0012971691 -0.0020964762 -0.00087195742 -0.00092307356 -8.2068895 0 80800 -8.2068895 -8.2068895 -0.00015378567 -0.00017941232 -0.00012272425 -0.00015922045 -8.2068895 0 80900 -8.2068895 -8.2068895 -1.607299e-06 -6.8708424e-07 -2.3798979e-06 -1.7549149e-06 -8.2068895 0 81000 -8.2068895 -8.2068895 -1.2900769e-08 -2.1303139e-08 -5.5491011e-09 -1.1850067e-08 -8.2068895 0 81066 -8.2068895 -8.2068895 5.1208918e-10 -1.7679134e-10 -4.5163112e-10 2.16469e-09 -8.2068895 0 Loop time of 6.46319 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20688321286 -8.20688954075 -8.20688954075 Force two-norm initial, final = 0.0337799 8.74372e-12 Force max component initial, final = 0.024135 5.80783e-12 Final line search alpha, max atom move = 1 5.80783e-12 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1701 | 6.1701 | 6.1701 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055637 | 0.055637 | 0.055637 | 0.0 | 0.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.01 Other | | 0.2365 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 81066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81066 -8.2043405 -8.2043405 4.6766612 9.2898617 -7.8870029 12.627125 -8.2043405 0 81100 -8.2044376 -8.2044376 -1.314537 -1.2088887 -1.2101423 -1.5245799 -8.2044376 0 81200 -8.2044434 -8.2044434 -0.043589942 -0.189079 -0.22377504 0.28208422 -8.2044434 0 81300 -8.2044448 -8.2044448 -0.020298582 -0.0040911391 -0.094095083 0.037290474 -8.2044448 0 81400 -8.2044451 -8.2044451 0.054208275 -0.048406286 0.10023748 0.11079363 -8.2044451 0 81500 -8.2044454 -8.2044454 -0.00087175048 0.0027283752 -0.0031468195 -0.0021968071 -8.2044454 0 81600 -8.2044454 -8.2044454 -9.5593708e-05 -0.00043303679 -7.5891625e-05 0.00022214729 -8.2044454 0 81700 -8.2044454 -8.2044454 -4.8039495e-06 -7.0812723e-06 1.072846e-05 -1.8059036e-05 -8.2044454 0 81734 -8.2044454 -8.2044454 -4.1772217e-05 5.2804071e-05 -8.5461593e-05 -9.2659129e-05 -8.2044454 0 Loop time of 10.6476 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20434049074 -8.20444537071 -8.20444537071 Force two-norm initial, final = 0.0477224 3.67331e-07 Force max component initial, final = 0.0338785 2.48589e-07 Final line search alpha, max atom move = 1 2.48589e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 95.83 Neigh | 0.062481 | 0.062481 | 0.062481 | 0.0 | 0.59 Comm | 0.061367 | 0.061367 | 0.061367 | 0.0 | 0.58 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 0.3187 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 81734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81734 -8.1992543 -8.1992543 9.5185429 8.6867285 -6.2640479 26.132948 -8.1992543 0 81800 -8.1996326 -8.1996326 -0.30676103 0.027871242 -0.75430868 -0.19384566 -8.1996326 0 81900 -8.1996592 -8.1996592 0.0068975365 0.034920456 -0.0094275701 -0.0048002762 -8.1996592 0 82000 -8.1996594 -8.1996594 -0.0084288724 0.094010668 -0.029235301 -0.090061985 -8.1996594 0 82100 -8.1996595 -8.1996595 0.033395025 0.058137194 0.0068850661 0.035162815 -8.1996595 0 82200 -8.1996595 -8.1996595 -5.4173653e-05 5.2093606e-05 -3.9285138e-05 -0.00017532943 -8.1996595 0 82300 -8.1996595 -8.1996595 -2.5337131e-07 6.8061186e-07 -4.4582729e-07 -9.9489849e-07 -8.1996595 0 82320 -8.1996595 -8.1996595 -1.1807767e-07 -1.0532091e-08 -1.8308809e-07 -1.6061282e-07 -8.1996595 0 Loop time of 9.4334 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 = -8.19925432297 -8.19965948338 -8.19965948338 Force two-norm initial, final = 0.0774639 7.14054e-10 Force max component initial, final = 0.0701265 4.91565e-10 Final line search alpha, max atom move = 1 4.91565e-10 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6953 | 8.6953 | 8.6953 | 0.0 | 92.18 Neigh | 0.11663 | 0.11663 | 0.11663 | 0.0 | 1.24 Comm | 0.23954 | 0.23954 | 0.23954 | 0.0 | 2.54 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.042086 | 0.042086 | 0.042086 | 0.0 | 0.45 Other | | 0.3396 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 27 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 : 82320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82320 -8.1924076 -8.1924076 13.392685 7.173898 -4.410092 37.414248 -8.1924076 0 82400 -8.1931781 -8.1931781 -0.60145269 0.0033452142 0.026413305 -1.8341166 -8.1931781 0 82500 -8.1931846 -8.1931846 -0.02998396 -0.066943536 -0.013267017 -0.0097413265 -8.1931846 0 82600 -8.1931847 -8.1931847 -0.0082896137 -0.011973291 -0.007497688 -0.0053978624 -8.1931847 0 82700 -8.1931847 -8.1931847 -0.00070309784 0.0025613476 0.00052846212 -0.0051991032 -8.1931847 0 82800 -8.1931847 -8.1931847 6.9086853e-07 -4.6960313e-07 9.2419935e-06 -6.6997848e-06 -8.1931847 0 82900 -8.1931847 -8.1931847 7.712046e-09 8.5456804e-08 1.2037261e-07 -1.8269328e-07 -8.1931847 0 83000 -8.1931847 -8.1931847 9.5688456e-09 5.9342771e-08 5.847558e-09 -3.6483792e-08 -8.1931847 0 83063 -8.1931847 -8.1931847 3.1962878e-09 1.5249672e-08 -8.1059464e-09 2.4451381e-09 -8.1931847 0 Loop time of 11.897 on 1 procs for 743 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 = -8.19240763532 -8.19318466225 -8.19318466225 Force two-norm initial, final = 0.105418 5.91065e-11 Force max component initial, final = 0.100434 4.09574e-11 Final line search alpha, max atom move = 0.5 2.04787e-11 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 93.70 Neigh | 0.097294 | 0.097294 | 0.097294 | 0.0 | 0.82 Comm | 0.17983 | 0.17983 | 0.17983 | 0.0 | 1.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.01 Other | | 0.4711 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83063 -8.1848683 -8.1848683 15.519353 5.0998505 -2.7795812 44.23779 -8.1848683 0 83100 -8.1858384 -8.1858384 -0.042356439 -0.084797048 0.34848927 -0.39076154 -8.1858384 0 83200 -8.1858822 -8.1858822 0.49571941 0.71448205 0.042248019 0.73042815 -8.1858822 0 83300 -8.1858883 -8.1858883 0.40928999 0.32913971 0.51732917 0.3814011 -8.1858883 0 83400 -8.1858938 -8.1858938 0.15488182 0.1588111 0.41719255 -0.11135819 -8.1858938 0 83500 -8.1859009 -8.1859009 -0.20792441 -0.057849468 -0.21793735 -0.34798642 -8.1859009 0 83600 -8.1859018 -8.1859018 -0.20607937 -0.233845 -0.24232736 -0.14206576 -8.1859018 0 83700 -8.185902 -8.185902 -0.013080662 -0.011086092 -0.069255937 0.041100041 -8.185902 0 83800 -8.185902 -8.185902 0.009180695 0.0017314669 0.020121249 0.0056893697 -8.185902 0 83900 -8.1859021 -8.1859021 -0.00012497719 0.005860665 -0.0073591505 0.0011235539 -8.1859021 0 84000 -8.1859021 -8.1859021 -0.0091421266 -0.015273042 -0.0013747222 -0.010778616 -8.1859021 0 84100 -8.1859021 -8.1859021 0.0010848378 0.0060972012 -0.0016784832 -0.0011642046 -8.1859021 0 84200 -8.1859021 -8.1859021 -0.00022418636 -9.993363e-05 4.4029778e-05 -0.00061665522 -8.1859021 0 84300 -8.1859021 -8.1859021 6.1613118e-05 -6.2802799e-05 0.00011508081 0.00013256134 -8.1859021 0 84400 -8.1859021 -8.1859021 -3.4701627e-06 2.3670886e-07 4.7991695e-06 -1.5446366e-05 -8.1859021 0 84471 -8.1859021 -8.1859021 -6.6975829e-09 3.909336e-07 -2.9329374e-07 -1.1773262e-07 -8.1859021 0 Loop time of 22.4356 on 1 procs for 1408 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 = -8.1848682719 -8.18590205471 -8.18590205471 Force two-norm initial, final = 0.122706 2.76736e-08 Force max component initial, final = 0.118809 6.33728e-09 Final line search alpha, max atom move = 0.5 3.16864e-09 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.131 | 21.131 | 21.131 | 0.0 | 94.19 Neigh | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.60 Comm | 0.35162 | 0.35162 | 0.35162 | 0.0 | 1.57 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0030813 | 0.0030813 | 0.0030813 | 0.0 | 0.01 Other | | 0.8147 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 84471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84471 -8.177456 -8.177456 15.975284 3.0342817 -1.5767085 46.46828 -8.177456 0 84500 -8.1784404 -8.1784404 0.16310985 1.8410336 -0.073921056 -1.277783 -8.1784404 0 84600 -8.1785602 -8.1785602 0.0062700546 0.13651943 0.40969894 -0.5274082 -8.1785602 0 84700 -8.1785607 -8.1785607 -0.12180553 -0.028554099 -0.20518011 -0.13168237 -8.1785607 0 84800 -8.1785608 -8.1785608 -0.0026153644 -0.038131119 0.043273041 -0.012988015 -8.1785608 0 84900 -8.1785608 -8.1785608 0.016232996 0.034182082 0.014518892 -1.9872003e-06 -8.1785608 0 85000 -8.1785608 -8.1785608 0.00061609307 0.00021615331 -0.00032800697 0.0019601329 -8.1785608 0 85100 -8.1785608 -8.1785608 -0.00017210598 -0.00031044742 -0.00014199603 -6.3874505e-05 -8.1785608 0 85177 -8.1785608 -8.1785608 1.9740608e-08 -6.2075505e-07 5.9479079e-07 8.5186086e-08 -8.1785608 0 Loop time of 11.3042 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17745601779 -8.17856079294 -8.17856079294 Force two-norm initial, final = 0.128144 7.77667e-09 Force max component initial, final = 0.124873 1.66941e-09 Final line search alpha, max atom move = 0.5 8.34703e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.726 | 10.726 | 10.726 | 0.0 | 94.88 Neigh | 0.12475 | 0.12475 | 0.12475 | 0.0 | 1.10 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 1.11 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.01 Other | | 0.3266 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 85177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85177 -8.1706194 -8.1706194 15.194667 1.2097289 -0.78671866 45.160991 -8.1706194 0 85200 -8.1715386 -8.1715386 -1.0785342 -0.6586276 -1.5046471 -1.0723278 -8.1715386 0 85300 -8.1716473 -8.1716473 0.075576623 0.10454609 0.065117055 0.057066727 -8.1716473 0 85400 -8.1716477 -8.1716477 0.032417247 -0.020467167 0.086937559 0.030781349 -8.1716477 0 85500 -8.1716479 -8.1716479 0.0068112344 0.015683639 0.0051688578 -0.00041879383 -8.1716479 0 85600 -8.1716479 -8.1716479 -0.0027015528 0.032748274 -0.013932544 -0.026920389 -8.1716479 0 85700 -8.1716479 -8.1716479 2.7194461e-05 -0.00043909604 0.00014171138 0.00037896805 -8.1716479 0 85788 -8.1716479 -8.1716479 2.9972616e-05 4.3666325e-06 6.309138e-05 2.2459836e-05 -8.1716479 0 Loop time of 9.76821 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17061940564 -8.17164788974 -8.17164788974 Force two-norm initial, final = 0.124258 1.81378e-07 Force max component initial, final = 0.121438 1.69751e-07 Final line search alpha, max atom move = 1 1.69751e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2965 | 9.2965 | 9.2965 | 0.0 | 95.17 Neigh | 0.073357 | 0.073357 | 0.073357 | 0.0 | 0.75 Comm | 0.060333 | 0.060333 | 0.060333 | 0.0 | 0.62 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.01 Other | | 0.3365 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 85788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85788 -8.1645482 -8.1645482 13.762985 -0.10644305 -0.30730757 41.702707 -8.1645482 0 85800 -8.165254 -8.165254 0.74559149 0.4934919 -0.11608605 1.8593686 -8.165254 0 85900 -8.165405 -8.165405 1.0845398 1.5010628 0.22623469 1.5263219 -8.165405 0 86000 -8.1654176 -8.1654176 -0.14264856 -0.77386887 0.035570535 0.31035264 -8.1654176 0 86100 -8.1654198 -8.1654198 -0.22219911 -0.19599966 -0.38683735 -0.083760323 -8.1654198 0 86200 -8.1654223 -8.1654223 0.042490522 -0.0048963801 0.069329153 0.063038793 -8.1654223 0 86300 -8.1654225 -8.1654225 0.016421356 0.017845661 0.00045262229 0.030965786 -8.1654225 0 86400 -8.1654225 -8.1654225 0.0084124685 0.0064963169 0.017170955 0.0015701334 -8.1654225 0 86500 -8.1654225 -8.1654225 -0.00095971054 -0.0064661293 0.0024034161 0.0011835815 -8.1654225 0 86595 -8.1654225 -8.1654225 3.9789636e-05 0.00010418357 -2.3677611e-05 3.8862951e-05 -8.1654225 0 Loop time of 12.9239 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1645482111 -8.16542249209 -8.16542249209 Force two-norm initial, final = 0.114679 3.42812e-07 Force max component initial, final = 0.11221 2.80528e-07 Final line search alpha, max atom move = 0.5 1.40264e-07 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 93.75 Neigh | 0.13853 | 0.13853 | 0.13853 | 0.0 | 1.07 Comm | 0.071847 | 0.071847 | 0.071847 | 0.0 | 0.56 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.01 Other | | 0.5953 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 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 : 86595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86595 -8.1592895 -8.1592895 12.099941 -0.86653985 -0.034531845 37.200895 -8.1592895 0 86600 -8.1596704 -8.1596704 -42.016419 -49.069702 -49.009313 -27.970241 -8.1596704 0 86700 -8.1599841 -8.1599841 -0.38705607 -0.14466188 -0.62399161 -0.39251472 -8.1599841 0 86800 -8.1599876 -8.1599876 -0.092175059 -0.30092155 0.13732891 -0.11293254 -8.1599876 0 86900 -8.1599878 -8.1599878 -3.7856622e-05 0.066188791 -0.037116075 -0.029186287 -8.1599878 0 87000 -8.1599879 -8.1599879 -0.083499963 0.0097844466 -0.000829262 -0.25945507 -8.1599879 0 87100 -8.1599879 -8.1599879 -0.0074302623 -0.015438357 0.013294311 -0.020146741 -8.1599879 0 87200 -8.1599879 -8.1599879 -0.0023994986 -0.005000046 0.001005148 -0.0032035976 -8.1599879 0 87300 -8.1599879 -8.1599879 1.6713678e-07 -5.8040808e-06 5.5080415e-06 7.9744957e-07 -8.1599879 0 87355 -8.1599879 -8.1599879 -1.1250141e-05 3.7391425e-06 1.1413121e-05 -4.8902687e-05 -8.1599879 0 Loop time of 12.063 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 = -8.15928945045 -8.15998792137 -8.15998792137 Force two-norm initial, final = 0.102316 2.36054e-07 Force max component initial, final = 0.100159 1.31663e-07 Final line search alpha, max atom move = 1 1.31663e-07 Iterations, force evaluations = 760 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.602 | 11.602 | 11.602 | 0.0 | 96.18 Neigh | 0.11807 | 0.11807 | 0.11807 | 0.0 | 0.98 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.88 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.01 Other | | 0.2343 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 87355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87355 -8.1548287 -8.1548287 10.372085 -1.2510146 0.11020388 32.257065 -8.1548287 0 87400 -8.1553219 -8.1553219 -1.4242232 -1.6190271 -2.1592413 -0.49440127 -8.1553219 0 87500 -8.1553585 -8.1553585 -0.04371794 -0.054639184 -0.038192739 -0.038321896 -8.1553585 0 87600 -8.1553587 -8.1553587 -0.018897812 -0.024695837 -0.018976485 -0.013021115 -8.1553587 0 87700 -8.1553587 -8.1553587 -0.01171753 -0.01246279 -0.014744253 -0.0079455476 -8.1553587 0 87800 -8.1553587 -8.1553587 -0.012042824 -0.012921078 -0.010040312 -0.013167083 -8.1553587 0 87884 -8.1553587 -8.1553587 -1.8331636e-05 -2.2540686e-05 -2.358368e-05 -8.8705423e-06 -8.1553587 0 Loop time of 8.40794 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15482870544 -8.15535870027 -8.15535870027 Force two-norm initial, final = 0.0887557 1.34384e-07 Force max component initial, final = 0.0868971 6.35606e-08 Final line search alpha, max atom move = 1 6.35606e-08 Iterations, force evaluations = 529 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0429 | 8.0429 | 8.0429 | 0.0 | 95.66 Neigh | 0.056765 | 0.056765 | 0.056765 | 0.0 | 0.68 Comm | 0.05706 | 0.05706 | 0.05706 | 0.0 | 0.68 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.037802 | 0.037802 | 0.037802 | 0.0 | 0.45 Other | | 0.2132 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 87884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87884 -8.1511238 -8.1511238 8.68116 -1.3650304 0.17854912 27.229961 -8.1511238 0 87900 -8.1514466 -8.1514466 -0.77515955 0.76810484 -0.92629651 -2.167287 -8.1514466 0 88000 -8.151506 -8.151506 0.0135572 0.047277005 0.020648012 -0.027253418 -8.151506 0 88100 -8.1515062 -8.1515062 0.078257319 0.054779252 0.11026998 0.06972273 -8.1515062 0 88200 -8.1515063 -8.1515063 0.012928151 -0.023270647 -0.0094624355 0.071517535 -8.1515063 0 88300 -8.1515063 -8.1515063 -0.007893259 0.00043307789 -0.020608349 -0.0035045059 -8.1515063 0 88400 -8.1515063 -8.1515063 -7.5057035e-05 0.012312446 -0.0046398998 -0.0078977177 -8.1515063 0 88500 -8.1515063 -8.1515063 2.5957262e-05 -2.7919087e-05 0.00015810509 -5.2314217e-05 -8.1515063 0 88563 -8.1515063 -8.1515063 -8.6267855e-06 -4.9255357e-05 1.3001761e-05 1.037324e-05 -8.1515063 0 Loop time of 10.758 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 = -8.15112383043 -8.15150630294 -8.15150630294 Force two-norm initial, final = 0.0749592 1.60452e-07 Force max component initial, final = 0.0733919 1.3282e-07 Final line search alpha, max atom move = 1 1.3282e-07 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.242 | 10.242 | 10.242 | 0.0 | 95.21 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 0.19 Comm | 0.1806 | 0.1806 | 0.1806 | 0.0 | 1.68 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.01 Other | | 0.313 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 88563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88563 -8.1481246 -8.1481246 7.0759623 -1.2884865 0.20298702 22.313386 -8.1481246 0 88600 -8.1483697 -8.1483697 0.41107362 0.84836061 0.71327959 -0.32841933 -8.1483697 0 88700 -8.1483838 -8.1483838 0.84348041 0.47354796 0.5540854 1.5028079 -8.1483838 0 88800 -8.1483849 -8.1483849 0.005241599 0.055220823 0.034287066 -0.073783092 -8.1483849 0 88900 -8.1483851 -8.1483851 -0.054970289 -0.068245039 -0.12546082 0.028794989 -8.1483851 0 89000 -8.1483852 -8.1483852 0.031583459 0.027637208 0.043550173 0.023562997 -8.1483852 0 89100 -8.1483852 -8.1483852 -0.00036844581 0.0041479616 -0.0027631235 -0.0024901755 -8.1483852 0 89200 -8.1483852 -8.1483852 -0.00042321802 -0.00065368372 -0.00023214867 -0.00038382168 -8.1483852 0 89206 -8.1483852 -8.1483852 4.752106e-06 0.00065459492 0.0004565027 -0.0010968413 -8.1483852 0 Loop time of 10.2126 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14812460245 -8.1483852134 -8.1483852134 Force two-norm initial, final = 0.0614492 3.6622e-06 Force max component initial, final = 0.060167 2.95761e-06 Final line search alpha, max atom move = 1 2.95761e-06 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6395 | 9.6395 | 9.6395 | 0.0 | 94.39 Neigh | 0.066848 | 0.066848 | 0.066848 | 0.0 | 0.65 Comm | 0.18776 | 0.18776 | 0.18776 | 0.0 | 1.84 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.01 Other | | 0.3169 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 89206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89206 -8.1457826 -8.1457826 5.5709682 -1.0824848 0.20336459 17.592025 -8.1457826 0 89300 -8.145943 -8.145943 0.3848232 0.61831869 -0.087721489 0.62387241 -8.145943 0 89400 -8.1459464 -8.1459464 0.11551634 0.090873653 0.31579942 -0.06012404 -8.1459464 0 89500 -8.1459468 -8.1459468 0.075043009 0.0575786 0.032452522 0.13509791 -8.1459468 0 89600 -8.145947 -8.145947 -0.0065458105 0.0085011063 -0.054347473 0.026208935 -8.145947 0 89700 -8.145947 -8.145947 -0.045944452 -0.046246005 -0.053413929 -0.038173423 -8.145947 0 89800 -8.145947 -8.145947 0.0029505355 0.0029264649 0.0051038664 0.00082127527 -8.145947 0 89900 -8.145947 -8.145947 -0.0037991003 -0.00061236489 -0.0066704754 -0.0041144608 -8.145947 0 90000 -8.145947 -8.145947 0.00021581198 0.00061856002 0.0014427955 -0.0014139196 -8.145947 0 90039 -8.145947 -8.145947 8.4810623e-05 9.2924271e-05 8.3885454e-05 7.7622144e-05 -8.145947 0 Loop time of 13.2713 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14578264343 -8.14594700309 -8.14594700309 Force two-norm initial, final = 0.0484574 4.00264e-07 Force max component initial, final = 0.0474538 2.5074e-07 Final line search alpha, max atom move = 1 2.5074e-07 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.41 | 12.41 | 12.41 | 0.0 | 93.51 Neigh | 0.053218 | 0.053218 | 0.053218 | 0.0 | 0.40 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 1.72 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 0.01 Other | | 0.5784 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 90039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90039 -8.1440513 -8.1440513 4.065507 -0.89792889 0.17499687 12.919453 -8.1440513 0 90100 -8.1441388 -8.1441388 -0.04119064 -0.021265042 -0.15484224 0.052535365 -8.1441388 0 90200 -8.1441421 -8.1441421 0.017971322 0.030990689 0.039809753 -0.016886475 -8.1441421 0 90300 -8.1441422 -8.1441422 -0.0049447571 0.049785615 0.017604264 -0.082224149 -8.1441422 0 90400 -8.1441422 -8.1441422 0.0009232287 -0.0060181372 6.2006525e-06 0.0087816226 -8.1441422 0 90500 -8.1441422 -8.1441422 5.8060515e-05 0.00023888356 0.00054960942 -0.00061431144 -8.1441422 0 90600 -8.1441422 -8.1441422 -3.6524725e-05 -7.2800459e-05 -3.4750732e-05 -2.0229844e-06 -8.1441422 0 90700 -8.1441422 -8.1441422 8.4981699e-08 8.4125394e-08 1.3208068e-07 3.873902e-08 -8.1441422 0 90800 -8.1441422 -8.1441422 -3.5485393e-07 -1.1503657e-07 -4.8088258e-07 -4.6864263e-07 -8.1441422 0 90860 -8.1441422 -8.1441422 -3.2159795e-08 -1.54025e-08 -3.5290566e-08 -4.5786317e-08 -8.1441422 0 Loop time of 12.9399 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 = -8.14405128008 -8.14414224193 -8.14414224193 Force two-norm initial, final = 0.035616 1.61882e-10 Force max component initial, final = 0.0348603 1.23545e-10 Final line search alpha, max atom move = 1 1.23545e-10 Iterations, force evaluations = 821 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 93.07 Neigh | 0.046124 | 0.046124 | 0.046124 | 0.0 | 0.36 Comm | 0.20619 | 0.20619 | 0.20619 | 0.0 | 1.59 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.02219 | 0.02219 | 0.02219 | 0.0 | 0.17 Other | | 0.6217 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 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 : 90860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90860 -8.14289 -8.14289 2.662353 -0.69412583 0.12823404 8.5529507 -8.14289 0 90900 -8.1429293 -8.1429293 -0.23109125 -0.2511267 0.019951542 -0.46209858 -8.1429293 0 91000 -8.1429309 -8.1429309 0.0024883739 -0.037454446 -0.013697062 0.05861663 -8.1429309 0 91100 -8.1429309 -8.1429309 0.0015183299 -0.0019898763 0.0029435352 0.0036013308 -8.1429309 0 91200 -8.1429309 -8.1429309 -0.0046831671 -0.011059313 0.0077088305 -0.010699019 -8.1429309 0 91300 -8.1429309 -8.1429309 -0.00019663799 -0.00020846431 -0.00028969963 -9.1750043e-05 -8.1429309 0 91400 -8.1429309 -8.1429309 -0.00019163066 -0.00038539227 0.00014596436 -0.00033546408 -8.1429309 0 91500 -8.1429309 -8.1429309 -8.1138826e-07 1.3402631e-06 -1.7554069e-06 -2.019021e-06 -8.1429309 0 91566 -8.1429309 -8.1429309 5.2961395e-10 -7.8194719e-10 6.2444368e-10 1.7463454e-09 -8.1429309 0 Loop time of 11.164 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14289003915 -8.14293088701 -8.14293088701 Force two-norm initial, final = 0.0236037 2.01105e-10 Force max component initial, final = 0.0230835 4.99686e-11 Final line search alpha, max atom move = 0.5 2.49843e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 95.33 Neigh | 0.024447 | 0.024447 | 0.024447 | 0.0 | 0.22 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 1.11 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.01 Other | | 0.3716 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 91566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91566 -8.1422814 -8.1422814 1.3798613 -0.40030819 0.085168664 4.4547234 -8.1422814 0 91600 -8.1422921 -8.1422921 0.071264838 0.0116681 0.12505872 0.077067689 -8.1422921 0 91700 -8.1422927 -8.1422927 0.0053035219 0.0095091341 -0.0022363191 0.0086377508 -8.1422927 0 91800 -8.1422927 -8.1422927 0.0092211717 0.029762035 0.0042911396 -0.0063896592 -8.1422927 0 91900 -8.1422927 -8.1422927 0.00027200022 0.00031623151 -3.5084817e-05 0.00053485398 -8.1422927 0 91961 -8.1422927 -8.1422927 -0.00071136598 -0.00035743614 -0.00042278576 -0.001353876 -8.1422927 0 Loop time of 6.24867 on 1 procs for 395 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14228138969 -8.14229267819 -8.14229267819 Force two-norm initial, final = 0.0123036 3.96751e-06 Force max component initial, final = 0.0120246 3.65453e-06 Final line search alpha, max atom move = 1 3.65453e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0481 | 6.0481 | 6.0481 | 0.0 | 96.79 Neigh | 0.023133 | 0.023133 | 0.023133 | 0.0 | 0.37 Comm | 0.071626 | 0.071626 | 0.071626 | 0.0 | 1.15 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.01 Other | | 0.1048 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 91961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91961 -8.1422189 -8.1422189 0.15349115 -0.086485547 0.043080561 0.50387842 -8.1422189 0 92000 -8.1422191 -8.1422191 -0.0021942902 -0.017410648 -0.020268823 0.0310966 -8.1422191 0 92100 -8.1422191 -8.1422191 -0.0024634179 -0.0042825293 -0.0033061207 0.00019839641 -8.1422191 0 92200 -8.1422191 -8.1422191 -0.00017414193 -0.0027945873 -0.00066350493 0.0029356664 -8.1422191 0 92300 -8.1422191 -8.1422191 -0.00016115358 -0.00035966177 -4.609353e-05 -7.7705429e-05 -8.1422191 0 92400 -8.1422191 -8.1422191 0.00013549536 0.00018438786 0.00030247659 -8.0378381e-05 -8.1422191 0 92491 -8.1422191 -8.1422191 -1.0108662e-07 -1.7748801e-07 -7.2060678e-08 -5.371117e-08 -8.1422191 0 Loop time of 8.37444 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14221891329 -8.14221906171 -8.14221906171 Force two-norm initial, final = 0.00141051 7.57125e-10 Force max component initial, final = 0.00136023 4.79137e-10 Final line search alpha, max atom move = 1 4.79137e-10 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8094 | 7.8094 | 7.8094 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 1.79 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.01 Other | | 0.4139 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 92491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92491 -8.1427028 -8.1427028 -1.0264561 0.23747526 0.0087659198 -3.3256096 -8.1427028 0 92500 -8.1427079 -8.1427079 0.091321403 0.15965344 0.13050705 -0.016196285 -8.1427079 0 92600 -8.1427093 -8.1427093 0.010360236 0.0050256342 -0.0024953206 0.028550394 -8.1427093 0 92700 -8.1427093 -8.1427093 -1.7525967e-05 -0.0012092815 0.0003527316 0.00080397196 -8.1427093 0 92800 -8.1427093 -8.1427093 -0.00039296415 -0.00066513084 -0.00027115976 -0.00024260184 -8.1427093 0 92846 -8.1427093 -8.1427093 7.9936628e-07 2.1480924e-06 7.4656403e-07 -4.9655757e-07 -8.1427093 0 Loop time of 5.60424 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14270279472 -8.14270932353 -8.14270932353 Force two-norm initial, final = 0.00917059 4.5611e-07 Force max component initial, final = 0.00897763 1.00772e-07 Final line search alpha, max atom move = 0.5 5.03858e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3174 | 5.3174 | 5.3174 | 0.0 | 94.88 Neigh | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.02 Comm | 0.012982 | 0.012982 | 0.012982 | 0.0 | 0.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.01 Other | | 0.2716 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 92846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92846 -8.1437398 -8.1437398 -2.2094601 0.49505601 -0.037098148 -7.0863381 -8.1437398 0 92900 -8.1437686 -8.1437686 -0.071265218 -0.19145196 0.033822079 -0.056165776 -8.1437686 0 93000 -8.14377 -8.14377 0.010899575 -0.0027213566 0.0066147933 0.028805287 -8.14377 0 93100 -8.14377 -8.14377 0.00019133174 -0.0020575125 -0.012171453 0.01480296 -8.14377 0 93200 -8.14377 -8.14377 1.6153815e-06 6.1027228e-06 -4.5765406e-07 -7.9892437e-07 -8.14377 0 93300 -8.14377 -8.14377 4.5389311e-05 1.4027715e-05 0.00018441833 -6.227811e-05 -8.14377 0 93328 -8.14377 -8.14377 1.0519262e-05 -5.6740077e-06 4.8253473e-05 -1.102168e-05 -8.14377 0 Loop time of 7.64557 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 = -8.14373979876 -8.14377000254 -8.14377000254 Force two-norm initial, final = 0.019539 1.533e-07 Force max component initial, final = 0.0191287 1.30238e-07 Final line search alpha, max atom move = 1 1.30238e-07 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0325 | 7.0325 | 7.0325 | 0.0 | 91.98 Neigh | 0.025833 | 0.025833 | 0.025833 | 0.0 | 0.34 Comm | 0.054984 | 0.054984 | 0.054984 | 0.0 | 0.72 Output | 0.020545 | 0.020545 | 0.020545 | 0.0 | 0.27 Modify | 0.03772 | 0.03772 | 0.03772 | 0.0 | 0.49 Other | | 0.474 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 93328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93328 -8.145347 -8.145347 -3.3952987 0.69242091 -0.080004534 -10.798312 -8.145347 0 93400 -8.1454178 -8.1454178 -0.39285849 -0.53872768 -0.38694673 -0.25290107 -8.1454178 0 93500 -8.1454184 -8.1454184 -0.0010327596 -0.021473298 0.026637402 -0.0082623831 -8.1454184 0 93600 -8.1454184 -8.1454184 -0.00022216302 0.00055011876 0.00067325226 -0.0018898601 -8.1454184 0 93700 -8.1454184 -8.1454184 -0.0016732827 -0.0015173048 -0.001895369 -0.0016071744 -8.1454184 0 93743 -8.1454184 -8.1454184 -8.0945324e-05 -8.9749302e-05 -8.0714779e-05 -7.237189e-05 -8.1454184 0 Loop time of 6.57599 on 1 procs for 415 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14534695944 -8.14541843974 -8.14541843974 Force two-norm initial, final = 0.0297629 4.74379e-07 Force max component initial, final = 0.0291448 2.42182e-07 Final line search alpha, max atom move = 0.5 1.21091e-07 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9981 | 5.9981 | 5.9981 | 0.0 | 91.21 Neigh | 0.024488 | 0.024488 | 0.024488 | 0.0 | 0.37 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 1.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.4387 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 93743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93743 -8.1475536 -8.1475536 -4.6031062 0.87906213 -0.12550828 -14.562873 -8.1475536 0 93800 -8.1476812 -8.1476812 0.020356348 0.14600122 0.11925724 -0.20418942 -8.1476812 0 93900 -8.1476852 -8.1476852 0.048620967 0.029260183 0.16165866 -0.045055938 -8.1476852 0 94000 -8.1476854 -8.1476854 0.013022126 -0.052296067 0.066897418 0.024465027 -8.1476854 0 94100 -8.1476854 -8.1476854 -0.00017777311 -0.012650738 -0.007894066 0.020011484 -8.1476854 0 94200 -8.1476854 -8.1476854 -0.0041392037 -0.012185049 0.0016330423 -0.0018656048 -8.1476854 0 94300 -8.1476854 -8.1476854 0.0052382143 -0.00026209414 0.013406482 0.0025702552 -8.1476854 0 94400 -8.1476854 -8.1476854 -0.0021558564 -0.0050782566 -0.0006053343 -0.00078397834 -8.1476854 0 94500 -8.1476854 -8.1476854 2.6868656e-05 0.00015039483 -5.3473386e-05 -1.6315481e-05 -8.1476854 0 94507 -8.1476854 -8.1476854 2.0521266e-05 -7.8036208e-05 -1.9794226e-05 0.00015939423 -8.1476854 0 Loop time of 12.1424 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14755360189 -8.14768539735 -8.14768539735 Force two-norm initial, final = 0.0401214 6.18843e-07 Force max component initial, final = 0.0392973 4.30114e-07 Final line search alpha, max atom move = 1 4.30114e-07 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.65 | 11.65 | 11.65 | 0.0 | 95.95 Neigh | 0.028581 | 0.028581 | 0.028581 | 0.0 | 0.24 Comm | 0.14721 | 0.14721 | 0.14721 | 0.0 | 1.21 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.01 Other | | 0.3144 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 94507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94507 -8.1504032 -8.1504032 -5.769932 1.0351946 -0.13054629 -18.214444 -8.1504032 0 94600 -8.150607 -8.150607 0.24011606 0.81406601 0.10226004 -0.19597787 -8.150607 0 94700 -8.1506123 -8.1506123 0.38855477 0.44310421 0.46213142 0.26042868 -8.1506123 0 94800 -8.1506132 -8.1506132 0.092541472 0.16279783 -0.049825993 0.16465258 -8.1506132 0 94900 -8.1506137 -8.1506137 -0.097345662 -0.11949681 0.032910512 -0.20545069 -8.1506137 0 95000 -8.1506138 -8.1506138 -0.016879515 -0.026697824 -0.025607966 0.0016672456 -8.1506138 0 95100 -8.1506138 -8.1506138 0.013509108 0.002141888 0.010560311 0.027825126 -8.1506138 0 95200 -8.1506138 -8.1506138 0.018290996 0.02106439 0.034639201 -0.00083060376 -8.1506138 0 95300 -8.1506138 -8.1506138 0.00033681739 0.00066113205 -6.8314776e-05 0.00041763491 -8.1506138 0 95400 -8.1506138 -8.1506138 0.00018082916 -0.00011976478 0.00053417173 0.00012808053 -8.1506138 0 95466 -8.1506138 -8.1506138 3.66269e-06 3.9303584e-06 4.0227887e-06 3.034923e-06 -8.1506138 0 Loop time of 15.1978 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15040316473 -8.15061379048 -8.15061379048 Force two-norm initial, final = 0.0501711 3.00711e-08 Force max component initial, final = 0.0491372 1.08489e-08 Final line search alpha, max atom move = 1 1.08489e-08 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.443 | 14.443 | 14.443 | 0.0 | 95.03 Neigh | 0.066716 | 0.066716 | 0.066716 | 0.0 | 0.44 Comm | 0.18676 | 0.18676 | 0.18676 | 0.0 | 1.23 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.01 Other | | 0.4988 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 95466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95466 -8.1539435 -8.1539435 -7.0101111 1.0638392 -0.15261826 -21.941554 -8.1539435 0 95500 -8.154232 -8.154232 -0.3596802 -0.83839979 -0.57333903 0.33269821 -8.154232 0 95600 -8.1542503 -8.1542503 0.5869319 0.97952714 0.39480988 0.38645868 -8.1542503 0 95700 -8.1542519 -8.1542519 0.14287041 0.11577944 0.024055162 0.28877663 -8.1542519 0 95800 -8.1542527 -8.1542527 0.055745346 0.065561618 0.0085355838 0.093138837 -8.1542527 0 95900 -8.1542539 -8.1542539 -0.025463299 -0.020938688 -0.021248281 -0.034202927 -8.1542539 0 96000 -8.154254 -8.154254 -0.00018723474 -0.0049729646 -0.0046704407 0.009081701 -8.154254 0 96100 -8.154254 -8.154254 0.0054634507 0.013824021 0.0034117602 -0.00084542939 -8.154254 0 96200 -8.154254 -8.154254 -8.7856177e-05 -0.000149019 -4.6931954e-05 -6.7617581e-05 -8.154254 0 96249 -8.154254 -8.154254 6.963453e-05 0.00015991349 4.7315616e-05 1.6744857e-06 -8.154254 0 Loop time of 12.4465 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 = -8.15394346872 -8.15425397939 -8.15425397939 Force two-norm initial, final = 0.0604036 4.57769e-07 Force max component initial, final = 0.059171 4.3105e-07 Final line search alpha, max atom move = 1 4.3105e-07 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.57 | 11.57 | 11.57 | 0.0 | 92.96 Neigh | 0.084179 | 0.084179 | 0.084179 | 0.0 | 0.68 Comm | 0.18079 | 0.18079 | 0.18079 | 0.0 | 1.45 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.01 Other | | 0.609 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 96249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96249 -8.1582252 -8.1582252 -8.2144785 0.98822378 -0.11280601 -25.518853 -8.1582252 0 96300 -8.1586311 -8.1586311 0.68933174 0.78573681 0.08289422 1.1993642 -8.1586311 0 96400 -8.1586463 -8.1586463 1.1081346 1.6367784 0.32686504 1.3607602 -8.1586463 0 96500 -8.1586506 -8.1586506 0.10110953 -0.1774469 0.054737835 0.42603767 -8.1586506 0 96600 -8.1586527 -8.1586527 -0.076235253 -0.070639284 -0.092914455 -0.065152021 -8.1586527 0 96700 -8.1586538 -8.1586538 -0.0011489317 -0.00046009622 -0.002778128 -0.00020857088 -8.1586538 0 96800 -8.1586538 -8.1586538 0.00035424822 -0.00089196617 0.00045659215 0.0014981187 -8.1586538 0 96900 -8.1586538 -8.1586538 7.2906454e-06 5.2901368e-06 8.4127066e-06 8.169093e-06 -8.1586538 0 96996 -8.1586538 -8.1586538 -5.5533926e-08 -1.7496026e-08 -1.185133e-07 -3.0592454e-08 -8.1586538 0 Loop time of 11.868 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 = -8.1582251624 -8.15865381927 -8.15865381927 Force two-norm initial, final = 0.0702222 3.37664e-10 Force max component initial, final = 0.068789 3.19327e-10 Final line search alpha, max atom move = 1 3.19327e-10 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.116 | 11.116 | 11.116 | 0.0 | 93.66 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.93 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.92 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.01 Other | | 0.5311 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 18 Dangerous builds = 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 : 96996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96996 -8.1632845 -8.1632845 -9.4095752 0.7342586 -0.022627272 -28.940357 -8.1632845 0 97000 -8.1635182 -8.1635182 5.1983606 18.605173 25.12932 -28.139412 -8.1635182 0 97100 -8.1638364 -8.1638364 -0.063009452 0.47469697 -0.75398074 0.09025542 -8.1638364 0 97200 -8.1638447 -8.1638447 -0.15480881 -0.3804367 -0.25472552 0.17073579 -8.1638447 0 97300 -8.1638463 -8.1638463 -0.060565867 -0.24977952 0.20820896 -0.14012704 -8.1638463 0 97400 -8.1638475 -8.1638475 0.022493037 -0.0019290684 -0.17458345 0.24399163 -8.1638475 0 97500 -8.1638476 -8.1638476 -0.050756743 -0.043858866 -0.056819528 -0.051591834 -8.1638476 0 97600 -8.1638476 -8.1638476 0.00288067 -0.011125369 0.056836146 -0.037068767 -8.1638476 0 97700 -8.1638476 -8.1638476 -0.0019134928 0.013466054 -0.0056708048 -0.013535727 -8.1638476 0 97800 -8.1638476 -8.1638476 0.00038942631 0.00077255413 6.2467615e-05 0.00033325718 -8.1638476 0 97839 -8.1638476 -8.1638476 1.1133308e-05 1.1248335e-05 1.9548662e-05 2.6029273e-06 -8.1638476 0 Loop time of 13.3983 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16328446799 -8.16384763722 -8.16384763722 Force two-norm initial, final = 0.079605 2.05002e-07 Force max component initial, final = 0.077974 5.29369e-08 Final line search alpha, max atom move = 0.5 2.64684e-08 Iterations, force evaluations = 843 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.689 | 12.689 | 12.689 | 0.0 | 94.71 Neigh | 0.097365 | 0.097365 | 0.097365 | 0.0 | 0.73 Comm | 0.21127 | 0.21127 | 0.21127 | 0.0 | 1.58 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 0.01 Other | | 0.3986 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 24 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 : 97839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97839 -8.1691311 -8.1691311 -10.542012 0.24891842 0.15383585 -32.02879 -8.1691311 0 97900 -8.169812 -8.169812 0.76114277 -0.24230568 0.96265744 1.5630765 -8.169812 0 98000 -8.1698303 -8.1698303 0.35558171 -0.3876956 0.630017 0.82442373 -8.1698303 0 98100 -8.1698331 -8.1698331 -0.025715735 -0.25031357 -0.091253774 0.26442014 -8.1698331 0 98200 -8.169835 -8.169835 0.1174686 0.49633524 0.82782157 -0.97175102 -8.169835 0 98300 -8.1698356 -8.1698356 0.11360507 0.11762804 0.061729917 0.16145725 -8.1698356 0 98400 -8.1698356 -8.1698356 0.02225713 0.050550213 0.00071040093 0.015510776 -8.1698356 0 98500 -8.1698356 -8.1698356 0.00044689014 -0.00054037246 0.0026491646 -0.0007681217 -8.1698356 0 98600 -8.1698356 -8.1698356 0.0001659209 4.456002e-05 2.6690133e-05 0.00042651256 -8.1698356 0 98658 -8.1698356 -8.1698356 -2.108717e-05 0.00010096694 0.00011009555 -0.000274324 -8.1698356 0 Loop time of 13.0271 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16913106686 -8.16983562312 -8.16983562312 Force two-norm initial, final = 0.08808 8.52601e-07 Force max component initial, final = 0.0862476 7.38721e-07 Final line search alpha, max atom move = 1 7.38721e-07 Iterations, force evaluations = 819 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 94.74 Neigh | 0.083897 | 0.083897 | 0.083897 | 0.0 | 0.64 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 1.02 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.018154 | 0.018154 | 0.018154 | 0.0 | 0.14 Other | | 0.4493 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 35 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 : 98658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98658 -8.1757104 -8.1757104 -11.529791 -0.58159562 0.4690735 -34.476851 -8.1757104 0 98700 -8.1765004 -8.1765004 -0.37128444 0.13312925 0.36886249 -1.6158451 -8.1765004 0 98800 -8.1765431 -8.1765431 -0.046413359 -0.030026155 0.025469699 -0.13468362 -8.1765431 0 98900 -8.1765434 -8.1765434 0.013855212 0.033448211 0.022098337 -0.013980912 -8.1765434 0 99000 -8.1765435 -8.1765435 0.00023277741 -0.0015035815 -0.00036246694 0.0025643807 -8.1765435 0 99100 -8.1765435 -8.1765435 -0.00014319063 0.00021725945 0.00031642637 -0.0009632577 -8.1765435 0 99200 -8.1765435 -8.1765435 -0.0019189063 -0.0021368564 -0.002225447 -0.0013944155 -8.1765435 0 99238 -8.1765435 -8.1765435 -0.00012775537 -5.3774277e-05 -3.7981456e-05 -0.00029151038 -8.1765435 0 Loop time of 9.24375 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 = -8.17571040612 -8.17654351951 -8.17654351951 Force two-norm initial, final = 0.0948374 8.97755e-07 Force max component initial, final = 0.092784 7.84547e-07 Final line search alpha, max atom move = 1 7.84547e-07 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7008 | 8.7008 | 8.7008 | 0.0 | 94.13 Neigh | 0.11544 | 0.11544 | 0.11544 | 0.0 | 1.25 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 1.70 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.2686 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 26 Dangerous builds = 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 : 99238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99238 -8.1828464 -8.1828464 -12.185832 -1.7924257 1.0011454 -35.766216 -8.1828464 0 99300 -8.183734 -8.183734 -0.054117151 0.049426418 -0.13833079 -0.073447075 -8.183734 0 99400 -8.1837572 -8.1837572 0.15708278 0.23246851 0.16046699 0.078312832 -8.1837572 0 99500 -8.1837584 -8.1837584 0.13916297 0.092709722 0.083665475 0.24111371 -8.1837584 0 99600 -8.1837598 -8.1837598 0.028650373 0.15836595 0.11121626 -0.18363109 -8.1837598 0 99700 -8.18376 -8.18376 -0.048350793 -0.024598747 0.0037461936 -0.12419982 -8.18376 0 99800 -8.18376 -8.18376 -0.015933239 -0.017495954 -0.013104993 -0.01719877 -8.18376 0 99900 -8.18376 -8.18376 -0.0032735228 -0.0061180832 -0.0044169137 0.00071442861 -8.18376 0 100000 -8.18376 -8.18376 -0.0013916891 0.00011441004 0.0004436794 -0.0047331566 -8.18376 0 100002 -8.18376 -8.18376 0.0002152161 0.00023879292 0.000111019 0.00029583637 -8.18376 0 Loop time of 12.1754 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 = -8.1828463564 -8.18376002631 -8.18376002631 Force two-norm initial, final = 0.0985303 1.49258e-06 Force max component initial, final = 0.096193 7.95707e-07 Final line search alpha, max atom move = 1 7.95707e-07 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.712 | 10.712 | 10.712 | 0.0 | 87.98 Neigh | 0.17957 | 0.17957 | 0.17957 | 0.0 | 1.47 Comm | 0.4135 | 0.4135 | 0.4135 | 0.0 | 3.40 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.01 Other | | 0.8687 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 100002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100002 -8.1901702 -8.1901702 -12.179144 -3.2678774 1.8548983 -35.124452 -8.1901702 0 100100 -8.1910632 -8.1910632 -0.5073979 -0.37723945 -1.7968806 0.65192631 -8.1910632 0 100200 -8.1910644 -8.1910644 -0.018163399 -0.0273629 -0.023147129 -0.0039801696 -8.1910644 0 100300 -8.1910645 -8.1910645 -0.031013249 0.0013064976 -0.028969092 -0.065377153 -8.1910645 0 100400 -8.1910645 -8.1910645 -0.0056858362 -0.011659607 0.034735813 -0.040133715 -8.1910645 0 100500 -8.1910645 -8.1910645 -0.0008991338 -0.0021769553 0.0006163826 -0.0011368287 -8.1910645 0 100600 -8.1910645 -8.1910645 -1.4780166e-05 -2.6973689e-05 -9.9221798e-06 -7.4446309e-06 -8.1910645 0 100620 -8.1910645 -8.1910645 -1.0915117e-05 -0.00018059055 -5.2862975e-06 0.0001531315 -8.1910645 0 Loop time of 9.91906 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19017018682 -8.1910645304 -8.1910645304 Force two-norm initial, final = 0.0971568 6.37636e-07 Force max component initial, final = 0.0944065 4.8504e-07 Final line search alpha, max atom move = 1 4.8504e-07 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2878 | 9.2878 | 9.2878 | 0.0 | 93.64 Neigh | 0.12378 | 0.12378 | 0.12378 | 0.0 | 1.25 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 1.07 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.01 Other | | 0.3995 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 100620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100620 -8.1970438 -8.1970438 -11.174452 -5.0075654 3.1320909 -31.64788 -8.1970438 0 100700 -8.197768 -8.197768 0.13020817 -0.75181235 1.0889037 0.053533153 -8.197768 0 100800 -8.1977745 -8.1977745 0.15649884 0.0068269571 0.24872797 0.2139416 -8.1977745 0 100900 -8.1977748 -8.1977748 -0.075364684 0.061824204 -0.28197735 -0.0059409009 -8.1977748 0 101000 -8.1977751 -8.1977751 -0.030760436 -0.011484935 -0.063385042 -0.01741133 -8.1977751 0 101100 -8.1977751 -8.1977751 -0.0042260648 -0.0029411414 -0.0039578836 -0.0057791694 -8.1977751 0 101200 -8.1977751 -8.1977751 0.00025039916 -0.0015963976 0.003329199 -0.00098160393 -8.1977751 0 101300 -8.1977751 -8.1977751 0.00045251978 0.00081372709 0.0011989957 -0.00065516347 -8.1977751 0 101389 -8.1977751 -8.1977751 -5.8379121e-05 -0.00019375859 0.00014247758 -0.00012385636 -8.1977751 0 Loop time of 12.2444 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19704382835 -8.19777510937 -8.19777510937 Force two-norm initial, final = 0.0885246 7.29421e-07 Force max component initial, final = 0.0850108 5.20162e-07 Final line search alpha, max atom move = 1 5.20162e-07 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.462 | 11.462 | 11.462 | 0.0 | 93.61 Neigh | 0.077509 | 0.077509 | 0.077509 | 0.0 | 0.63 Comm | 0.20502 | 0.20502 | 0.20502 | 0.0 | 1.67 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.01 Other | | 0.4978 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 101389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101389 -8.2025831 -8.2025831 -8.8298044 -6.7401461 4.8658244 -24.615092 -8.2025831 0 101400 -8.2029367 -8.2029367 -10.149534 -4.8795749 -12.406939 -13.162088 -8.2029367 0 101500 -8.2030202 -8.2030202 0.12205243 0.042078813 0.32726848 -0.0031899949 -8.2030202 0 101600 -8.2030225 -8.2030225 0.13106595 0.14194762 0.26156577 -0.01031553 -8.2030225 0 101700 -8.203024 -8.203024 -0.050707046 -0.023790373 -0.040255921 -0.088074842 -8.203024 0 101800 -8.2030247 -8.2030247 -0.00045947505 0.0001508221 0.0019812896 -0.0035105368 -8.2030247 0 101900 -8.2030247 -8.2030247 -0.00072074843 -0.0021972405 0.00010163242 -6.6637215e-05 -8.2030247 0 102000 -8.2030247 -8.2030247 0.00074411914 -0.00015623777 0.00058656603 0.0018020292 -8.2030247 0 102086 -8.2030247 -8.2030247 -3.1093839e-05 2.213567e-05 -3.8984809e-05 -7.6432379e-05 -8.2030247 0 Loop time of 11.034 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20258312054 -8.20302470029 -8.20302470029 Force two-norm initial, final = 0.0713458 2.64434e-07 Force max component initial, final = 0.0660853 2.05225e-07 Final line search alpha, max atom move = 1 2.05225e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 94.12 Neigh | 0.051446 | 0.051446 | 0.051446 | 0.0 | 0.47 Comm | 0.087208 | 0.087208 | 0.087208 | 0.0 | 0.79 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.01 Other | | 0.5084 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 16 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 : 102086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102086 -8.2059166 -8.2059166 -5.2514483 -8.1341303 6.8111372 -14.431352 -8.2059166 0 102100 -8.206042 -8.206042 -0.084810167 0.1249359 -0.16559151 -0.2137749 -8.206042 0 102200 -8.2060677 -8.2060677 -0.22001885 -0.41751613 -0.10154323 -0.14099719 -8.2060677 0 102300 -8.2060684 -8.2060684 -0.048027712 -0.097516136 -0.011778021 -0.03478898 -8.2060684 0 102400 -8.2060684 -8.2060684 -0.0081854159 -0.049800378 -0.017037768 0.042281898 -8.2060684 0 102500 -8.2060684 -8.2060684 0.030005522 0.046926645 0.019842324 0.023247597 -8.2060684 0 102600 -8.2060684 -8.2060684 0.00054103753 0.00043296083 0.000727654 0.00046249775 -8.2060684 0 102700 -8.2060684 -8.2060684 7.0501513e-05 0.00040658893 0.00026007859 -0.00045516299 -8.2060684 0 102792 -8.2060684 -8.2060684 -1.1252363e-08 4.6059533e-07 -3.04262e-07 -1.9009042e-07 -8.2060684 0 Loop time of 11.2541 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2059165793 -8.20606842645 -8.20606842645 Force two-norm initial, final = 0.0488901 3.70457e-08 Force max component initial, final = 0.0387297 7.4586e-09 Final line search alpha, max atom move = 0.5 3.7293e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 93.58 Neigh | 0.090755 | 0.090755 | 0.090755 | 0.0 | 0.81 Comm | 0.16092 | 0.16092 | 0.16092 | 0.0 | 1.43 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.042417 | 0.042417 | 0.042417 | 0.0 | 0.38 Other | | 0.4285 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 102792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102792 -8.2066873 -8.2066873 -1.1871685 -8.9644005 8.4686466 -3.0657515 -8.2066873 0 102800 -8.2066977 -8.2066977 0.00071109788 -0.081151125 0.060751698 0.022532721 -8.2066977 0 102900 -8.2066995 -8.2066995 0.070975363 0.047833205 0.098810386 0.066282498 -8.2066995 0 103000 -8.2066997 -8.2066997 0.014419264 0.062803531 -0.057071995 0.037526255 -8.2066997 0 103100 -8.2066997 -8.2066997 0.01434188 0.017255633 0.011593682 0.014176326 -8.2066997 0 103200 -8.2066997 -8.2066997 -0.011688207 -0.013278667 -0.01600943 -0.0057765241 -8.2066997 0 103300 -8.2066997 -8.2066997 0.0044439083 0.0055001047 0.0072096292 0.00062199109 -8.2066997 0 103400 -8.2066997 -8.2066997 -0.0063818888 -0.0093715537 -0.0077429086 -0.0020312042 -8.2066997 0 103500 -8.2066997 -8.2066997 0.0017975684 0.0011364822 0.0062256424 -0.0019694192 -8.2066997 0 103600 -8.2066997 -8.2066997 2.1077687e-05 1.2703043e-05 1.1419486e-05 3.9110533e-05 -8.2066997 0 103605 -8.2066997 -8.2066997 -2.0939497e-06 -9.8723194e-08 -5.8023558e-06 -3.8077023e-07 -8.2066997 0 Loop time of 12.8972 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20668732821 -8.20669974146 -8.20669974146 Force two-norm initial, final = 0.0341482 2.16854e-08 Force max component initial, final = 0.0240528 1.55637e-08 Final line search alpha, max atom move = 0.5 7.78187e-09 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.258 | 12.258 | 12.258 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 1.02 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.01 Other | | 0.5059 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 103605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103605 -8.204964 -8.204964 3.1912512 0.61107299 0.36108339 8.6015971 -8.204964 0 103700 -8.2050121 -8.2050121 -0.032809808 -0.13283267 -0.11833152 0.15273476 -8.2050121 0 103800 -8.2050121 -8.2050121 -0.0031789396 0.0029270296 -0.005399336 -0.0070645122 -8.2050121 0 103900 -8.2050122 -8.2050122 0.00040373747 0.00020468337 0.00097046946 3.6059572e-05 -8.2050122 0 103975 -8.2050122 -8.2050122 2.5152289e-05 -4.1545705e-05 -2.3642161e-05 0.00014064473 -8.2050122 0 Loop time of 5.89928 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20496401988 -8.20501215023 -8.20501215023 Force two-norm initial, final = 0.0237641 5.7341e-07 Force max component initial, final = 0.0230783 3.77337e-07 Final line search alpha, max atom move = 0.5 1.88669e-07 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5743 | 5.5743 | 5.5743 | 0.0 | 94.49 Neigh | 0.003973 | 0.003973 | 0.003973 | 0.0 | 0.07 Comm | 0.075042 | 0.075042 | 0.075042 | 0.0 | 1.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.01 Other | | 0.245 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 103975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103975 -8.2032181 -8.2032181 3.1888389 -8.1423882 8.7706769 8.938228 -8.2032181 0 104000 -8.2032691 -8.2032691 -0.24455986 -0.93233655 -0.55067917 0.74933615 -8.2032691 0 104100 -8.2032749 -8.2032749 -0.0090606262 -0.01535152 -0.01389279 0.0020624311 -8.2032749 0 104200 -8.2032749 -8.2032749 -0.008361142 -0.0082062801 -0.019525569 0.0026484233 -8.2032749 0 104300 -8.2032749 -8.2032749 -6.8550891e-05 -0.00010100043 -0.00013135601 2.6703764e-05 -8.2032749 0 104330 -8.2032749 -8.2032749 -1.3224015e-09 3.292547e-06 -5.9465462e-06 2.650032e-06 -8.2032749 0 Loop time of 5.71788 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20321808855 -8.20327488651 -8.20327488651 Force two-norm initial, final = 0.0404644 2.35456e-07 Force max component initial, final = 0.0239843 4.48923e-08 Final line search alpha, max atom move = 0.5 2.24461e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4425 | 5.4425 | 5.4425 | 0.0 | 95.18 Neigh | 0.025699 | 0.025699 | 0.025699 | 0.0 | 0.45 Comm | 0.09096 | 0.09096 | 0.09096 | 0.0 | 1.59 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.021184 | 0.021184 | 0.021184 | 0.0 | 0.37 Other | | 0.1374 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 104330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104330 -8.2003099 -8.2003099 5.4466405 -7.1740023 8.6339706 14.879953 -8.2003099 0 104400 -8.2004503 -8.2004503 0.0010194631 -0.11213385 0.189726 -0.074533756 -8.2004503 0 104500 -8.2004513 -8.2004513 0.0045639368 0.0029071727 0.0051524026 0.0056322351 -8.2004513 0 104600 -8.2004513 -8.2004513 0.0015606528 -0.00040849269 0.0049667287 0.00012372238 -8.2004513 0 104679 -8.2004513 -8.2004513 -6.0658831e-05 -7.1319909e-05 -6.256996e-05 -4.8086624e-05 -8.2004513 0 Loop time of 5.59001 on 1 procs for 349 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20030985462 -8.20045132845 -8.20045132845 Force two-norm initial, final = 0.0508564 4.83184e-07 Force max component initial, final = 0.0399328 1.9148e-07 Final line search alpha, max atom move = 1 1.9148e-07 Iterations, force evaluations = 349 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2168 | 5.2168 | 5.2168 | 0.0 | 93.32 Neigh | 0.0054417 | 0.0054417 | 0.0054417 | 0.0 | 0.10 Comm | 0.054261 | 0.054261 | 0.054261 | 0.0 | 0.97 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.01706 | 0.01706 | 0.01706 | 0.0 | 0.31 Other | | 0.2964 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 104679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104679 -8.1970861 -8.1970861 6.2766265 -5.9934397 7.777363 17.045956 -8.1970861 0 104700 -8.1972445 -8.1972445 0.54233383 0.87872753 -0.18185846 0.93013243 -8.1972445 0 104800 -8.1972612 -8.1972612 0.24143851 0.14590677 0.30746413 0.27094464 -8.1972612 0 104900 -8.1972623 -8.1972623 0.060829249 0.10757196 0.031323173 0.043592613 -8.1972623 0 105000 -8.1972633 -8.1972633 0.18754212 0.10516978 0.27523089 0.18222568 -8.1972633 0 105100 -8.1972653 -8.1972653 0.090192599 0.15060132 0.09310363 0.026872843 -8.1972653 0 105200 -8.1972655 -8.1972655 0.024287985 0.02854116 0.046587204 -0.0022644092 -8.1972655 0 105300 -8.1972655 -8.1972655 0.010695821 0.01752851 0.017166186 -0.0026072311 -8.1972655 0 105400 -8.1972655 -8.1972655 -0.015799249 -0.017520361 -0.023668592 -0.0062087929 -8.1972655 0 105500 -8.1972655 -8.1972655 -0.0016868237 -0.0031244563 -0.0001903951 -0.0017456198 -8.1972655 0 105600 -8.1972655 -8.1972655 -0.00023695104 -0.00012885416 -0.00037357852 -0.00020842044 -8.1972655 0 105656 -8.1972655 -8.1972655 0.00015621691 -0.00011576119 0.0003908643 0.00019354763 -8.1972655 0 Loop time of 15.6033 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 = -8.19708614515 -8.19726552008 -8.19726552008 Force two-norm initial, final = 0.0538263 1.29973e-06 Force max component initial, final = 0.045755 1.0493e-06 Final line search alpha, max atom move = 1 1.0493e-06 Iterations, force evaluations = 977 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.747 | 14.747 | 14.747 | 0.0 | 94.51 Neigh | 0.024544 | 0.024544 | 0.024544 | 0.0 | 0.16 Comm | 0.24526 | 0.24526 | 0.24526 | 0.0 | 1.57 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.01 Other | | 0.5838 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 105656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105656 -8.1940628 -8.1940628 5.9894265 -4.8494571 6.4691873 16.348549 -8.1940628 0 105700 -8.1942077 -8.1942077 0.45252156 0.64001763 1.0380026 -0.32045556 -8.1942077 0 105800 -8.1942226 -8.1942226 -0.12529739 -1.681622 0.29288327 1.0128466 -8.1942226 0 105900 -8.194226 -8.194226 0.012179721 -0.0044320907 0.028891803 0.01207945 -8.194226 0 106000 -8.194226 -8.194226 0.0043278874 -0.011531861 0.011999455 0.012516068 -8.194226 0 106100 -8.194226 -8.194226 -9.6286855e-05 0.002526465 -0.0019165737 -0.0008987519 -8.194226 0 106200 -8.194226 -8.194226 -6.9573665e-05 -9.0375873e-05 -2.8948739e-05 -8.9396384e-05 -8.194226 0 106300 -8.194226 -8.194226 -1.6730175e-06 -5.3026983e-07 -1.0756259e-05 6.2674766e-06 -8.194226 0 106400 -8.194226 -8.194226 -3.735352e-07 -5.0061613e-07 -2.3988418e-07 -3.8010529e-07 -8.194226 0 106500 -8.194226 -8.194226 3.697517e-09 5.2201696e-09 9.248039e-09 -3.3756575e-09 -8.194226 0 106600 -8.194226 -8.194226 -7.9354586e-11 -4.5303791e-11 -3.7132036e-11 -1.5562793e-10 -8.194226 0 106698 -8.194226 -8.194226 1.2397501e-10 1.1801712e-10 2.2673534e-10 2.7172578e-11 -8.194226 0 Loop time of 16.5875 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19406281451 -8.19422599506 -8.19422599506 Force two-norm initial, final = 0.0499718 7.30166e-13 Force max component initial, final = 0.0438935 6.08852e-13 Final line search alpha, max atom move = 1 6.08852e-13 Iterations, force evaluations = 1042 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.693 | 15.693 | 15.693 | 0.0 | 94.61 Neigh | 0.046396 | 0.046396 | 0.046396 | 0.0 | 0.28 Comm | 0.17793 | 0.17793 | 0.17793 | 0.0 | 1.07 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.002321 | 0.002321 | 0.002321 | 0.0 | 0.01 Other | | 0.6678 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 8 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 : 106698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106698 -8.1915284 -8.1915284 5.1141965 -3.6666941 5.0657731 13.943511 -8.1915284 0 106700 -8.1915358 -8.1915358 -0.21294983 1.0005117 0.34594898 -1.9853101 -8.1915358 0 106800 -8.1916465 -8.1916465 -0.0058628816 -0.019479408 -0.019708736 0.0215995 -8.1916465 0 106900 -8.1916467 -8.1916467 -0.024303568 0.053987343 -0.014272718 -0.11262533 -8.1916467 0 107000 -8.1916467 -8.1916467 -0.00010395554 2.3481277e-05 -0.00023480919 -0.00010053871 -8.1916467 0 107051 -8.1916467 -8.1916467 -1.5228464e-05 -5.9750977e-06 -1.053673e-05 -2.9173564e-05 -8.1916467 0 Loop time of 5.65978 on 1 procs for 353 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 = -8.19152836477 -8.19164674925 -8.19164674925 Force two-norm initial, final = 0.0418977 2.17357e-07 Force max component initial, final = 0.0374451 7.83424e-08 Final line search alpha, max atom move = 0.5 3.91712e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3009 | 5.3009 | 5.3009 | 0.0 | 93.66 Neigh | 0.088384 | 0.088384 | 0.088384 | 0.0 | 1.56 Comm | 0.070838 | 0.070838 | 0.070838 | 0.0 | 1.25 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.1988 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 107051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107051 -8.1896351 -8.1896351 3.8651067 -2.5623219 3.6301808 10.527461 -8.1896351 0 107100 -8.1896982 -8.1896982 -0.19921513 -0.33139949 0.055147408 -0.3213933 -8.1896982 0 107200 -8.1897019 -8.1897019 -0.0067157577 0.07564248 -0.21286929 0.11707954 -8.1897019 0 107300 -8.1897027 -8.1897027 0.076476731 0.075906332 0.1270268 0.026497058 -8.1897027 0 107400 -8.1897029 -8.1897029 -0.0049240949 -0.056415495 -0.076444536 0.11808775 -8.1897029 0 107500 -8.189703 -8.189703 -0.024545541 -0.037677938 -0.019717106 -0.016241579 -8.189703 0 107600 -8.189703 -8.189703 0.020613773 0.0063085137 0.015962247 0.039570558 -8.189703 0 107700 -8.189703 -8.189703 -0.00098604898 0.010069513 -0.00069903905 -0.012328621 -8.189703 0 107800 -8.189703 -8.189703 -0.00083771163 0.0001775363 -0.00060935524 -0.0020813159 -8.189703 0 107900 -8.189703 -8.189703 0.0019480364 0.0038106783 0.0013112772 0.00072215367 -8.189703 0 108000 -8.189703 -8.189703 -1.7369905e-06 -1.0944539e-05 -2.2837171e-05 2.8570739e-05 -8.189703 0 108078 -8.189703 -8.189703 -7.3236041e-07 -7.2929542e-07 -1.033469e-06 -4.3431684e-07 -8.189703 0 Loop time of 16.2639 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1896351049 -8.18970298957 -8.18970298957 Force two-norm initial, final = 0.0313409 4.18184e-09 Force max component initial, final = 0.0282772 2.77631e-09 Final line search alpha, max atom move = 1 2.77631e-09 Iterations, force evaluations = 1027 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.164 | 15.164 | 15.164 | 0.0 | 93.23 Neigh | 0.042135 | 0.042135 | 0.042135 | 0.0 | 0.26 Comm | 0.32709 | 0.32709 | 0.32709 | 0.0 | 2.01 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 0.01 Other | | 0.7286 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 108078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108078 -8.1884568 -8.1884568 2.4287466 -1.5347054 2.2115078 6.6094374 -8.1884568 0 108100 -8.1884814 -8.1884814 0.027520379 0.06608469 0.058054478 -0.04157803 -8.1884814 0 108200 -8.1884837 -8.1884837 -0.22226523 -0.27317284 -0.1353012 -0.25832164 -8.1884837 0 108300 -8.1884839 -8.1884839 -0.017057032 -0.02330687 -0.0088787688 -0.018985457 -8.1884839 0 108400 -8.1884839 -8.1884839 -0.01722081 -0.033437451 -0.010836331 -0.0073886489 -8.1884839 0 108500 -8.1884839 -8.1884839 0.00066131239 -0.0016757195 0.00051164248 0.0031480142 -8.1884839 0 108600 -8.1884839 -8.1884839 0.004214818 0.0040609162 0.0047163533 0.0038671845 -8.1884839 0 108700 -8.1884839 -8.1884839 0.00081438448 0.0023000875 0.00069249778 -0.0005494318 -8.1884839 0 108800 -8.1884839 -8.1884839 0.00019344296 0.00020334054 0.00026021474 0.00011677359 -8.1884839 0 108836 -8.1884839 -8.1884839 6.1894586e-07 -4.2132007e-07 1.4631204e-06 8.1503727e-07 -8.1884839 0 Loop time of 11.9664 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18845676193 -8.18848387315 -8.18848387315 Force two-norm initial, final = 0.0195798 3.27543e-08 Force max component initial, final = 0.017756 6.20209e-09 Final line search alpha, max atom move = 0.5 3.10105e-09 Iterations, force evaluations = 758 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 92.05 Neigh | 0.0026774 | 0.0026774 | 0.0026774 | 0.0 | 0.02 Comm | 0.3006 | 0.3006 | 0.3006 | 0.0 | 2.51 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.17 Modify | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.18 Other | | 0.6057 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 108836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108836 -8.1880248 -8.1880248 0.88523468 -0.57707087 0.782481 2.4502939 -8.1880248 0 108900 -8.1880287 -8.1880287 0.0044119584 0.071710526 -0.041687032 -0.016787618 -8.1880287 0 109000 -8.1880287 -8.1880287 -0.004244478 -0.029452558 0.025784396 -0.0090652722 -8.1880287 0 109100 -8.1880288 -8.1880288 -0.0021964247 0.0008641164 -0.006244292 -0.0012090986 -8.1880288 0 109200 -8.1880288 -8.1880288 0.0035704084 0.0044612697 0.014674075 -0.0084241198 -8.1880288 0 109278 -8.1880288 -8.1880288 0.00017461879 0.00029733497 5.6700472e-06 0.00022085134 -8.1880288 0 Loop time of 7.0124 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18802484174 -8.18802875543 -8.18802875543 Force two-norm initial, final = 0.00724203 1.03812e-06 Force max component initial, final = 0.0065833 7.989e-07 Final line search alpha, max atom move = 1 7.989e-07 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.639 | 6.639 | 6.639 | 0.0 | 94.67 Neigh | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.31 Comm | 0.073294 | 0.073294 | 0.073294 | 0.0 | 1.05 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.01 Other | | 0.2773 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 109278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109278 -8.1883487 -8.1883487 -0.60937044 0.35165555 -0.5308954 -1.6488715 -8.1883487 0 109300 -8.1883502 -8.1883502 0.077256432 0.22598146 0.057025587 -0.051237754 -8.1883502 0 109400 -8.1883503 -8.1883503 -0.00018740757 -0.0010365007 -0.00042816132 0.0009024393 -8.1883503 0 109443 -8.1883503 -8.1883503 -0.00060910764 -0.00030996664 -0.00073785894 -0.00077949734 -8.1883503 0 Loop time of 2.63703 on 1 procs for 165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18834871926 -8.18835031741 -8.18835031741 Force two-norm initial, final = 0.00483854 4.03887e-06 Force max component initial, final = 0.00443026 2.09439e-06 Final line search alpha, max atom move = 1 2.09439e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4733 | 2.4733 | 2.4733 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063131 | 0.063131 | 0.063131 | 0.0 | 2.39 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Other | | 0.1001 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 109443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109443 -8.189422 -8.189422 -2.0594821 1.2586364 -1.8326971 -5.6043856 -8.189422 0 109500 -8.1894414 -8.1894414 0.071667042 -0.27853456 0.077936439 0.41559924 -8.1894414 0 109600 -8.1894417 -8.1894417 0.02034745 0.081452861 -0.050995366 0.030584855 -8.1894417 0 109700 -8.1894417 -8.1894417 0.0041454022 -0.0047596143 0.016898324 0.00029749649 -8.1894417 0 109800 -8.1894417 -8.1894417 -0.012111673 0.0066566452 -0.018003109 -0.024988555 -8.1894417 0 109900 -8.1894418 -8.1894418 0.00029580064 -0.00069041684 0.00047440382 0.0011034149 -8.1894418 0 110000 -8.1894418 -8.1894418 0.001420865 0.005244447 -7.2257626e-05 -0.00090959423 -8.1894418 0 110100 -8.1894418 -8.1894418 -1.2657539e-05 -2.382789e-05 -7.3846992e-06 -6.7600285e-06 -8.1894418 0 110153 -8.1894418 -8.1894418 2.4335126e-08 -2.1808665e-08 4.2639253e-08 5.2174789e-08 -8.1894418 0 Loop time of 11.2296 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1894219918 -8.18944175199 -8.18944175199 Force two-norm initial, final = 0.0165275 1.14912e-08 Force max component initial, final = 0.0150577 3.03749e-09 Final line search alpha, max atom move = 0.5 1.51874e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.176 | 10.176 | 10.176 | 0.0 | 90.62 Neigh | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Comm | 0.28287 | 0.28287 | 0.28287 | 0.0 | 2.52 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.058553 | 0.058553 | 0.058553 | 0.0 | 0.52 Other | | 0.7108 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 110153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110153 -8.1912166 -8.1912166 -3.4227151 2.1464538 -3.1232663 -9.2913327 -8.1912166 0 110200 -8.1912703 -8.1912703 -0.19889099 -0.18858702 -0.20226914 -0.20581681 -8.1912703 0 110300 -8.1912716 -8.1912716 -0.055510953 -0.065488277 -0.051854118 -0.049190464 -8.1912716 0 110400 -8.1912719 -8.1912719 0.061200513 0.075515581 0.090637634 0.017448325 -8.1912719 0 110500 -8.191272 -8.191272 -0.027977353 -0.061343491 -0.025132246 0.0025436776 -8.191272 0 110600 -8.1912722 -8.1912722 -0.0057473394 -0.0029192079 -0.0068445116 -0.0074782987 -8.1912722 0 110700 -8.1912722 -8.1912722 -0.029643322 -0.059505889 -0.0314957 0.0020716244 -8.1912722 0 110800 -8.1912722 -8.1912722 -0.0068628866 -0.011766453 0.00063184874 -0.0094540555 -8.1912722 0 110900 -8.1912722 -8.1912722 -0.000623476 -0.00064239162 -0.00020303957 -0.0010249968 -8.1912722 0 111000 -8.1912722 -8.1912722 8.3953407e-05 0.00010177229 5.2053029e-05 9.8034902e-05 -8.1912722 0 111037 -8.1912722 -8.1912722 4.8530029e-05 5.997711e-05 5.1801797e-05 3.3811179e-05 -8.1912722 0 Loop time of 13.9953 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 = -8.19121660816 -8.19127219347 -8.19127219347 Force two-norm initial, final = 0.0275076 2.41952e-07 Force max component initial, final = 0.0249615 1.61099e-07 Final line search alpha, max atom move = 1 1.61099e-07 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 93.43 Neigh | 0.06268 | 0.06268 | 0.06268 | 0.0 | 0.45 Comm | 0.22885 | 0.22885 | 0.22885 | 0.0 | 1.64 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.038663 | 0.038663 | 0.038663 | 0.0 | 0.28 Other | | 0.5884 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 8 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 : 111037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111037 -8.1936622 -8.1936622 -4.6341205 3.0038555 -4.3685583 -12.537659 -8.1936622 0 111100 -8.1937608 -8.1937608 -0.024925592 -0.029411631 -0.35201469 0.30664954 -8.1937608 0 111200 -8.1937647 -8.1937647 0.054996191 -0.087911026 0.15219727 0.10070233 -8.1937647 0 111300 -8.193765 -8.193765 -0.05179888 -0.064370105 0.023141643 -0.11416818 -8.193765 0 111400 -8.1937651 -8.1937651 -0.053091723 -0.075153809 -0.019961501 -0.064159861 -8.1937651 0 111500 -8.1937651 -8.1937651 -0.0050926225 -0.0074555649 -0.0086174281 0.00079512549 -8.1937651 0 111600 -8.1937651 -8.1937651 -0.00017956478 -0.0014680949 -0.00089503226 0.0018244328 -8.1937651 0 111642 -8.1937651 -8.1937651 0.00043956571 0.00021283453 0.00010291835 0.0010029442 -8.1937651 0 Loop time of 9.6503 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19366224193 -8.19376507586 -8.19376507586 Force two-norm initial, final = 0.0373055 2.94316e-06 Force max component initial, final = 0.0336778 2.69413e-06 Final line search alpha, max atom move = 1 2.69413e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1311 | 9.1311 | 9.1311 | 0.0 | 94.62 Neigh | 0.047682 | 0.047682 | 0.047682 | 0.0 | 0.49 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 1.08 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.01 Other | | 0.3657 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 111642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111642 -8.1966223 -8.1966223 -5.4707363 4.0097237 -5.5824238 -14.839509 -8.1966223 0 111700 -8.1967674 -8.1967674 -0.016957976 0.010092992 -0.025046743 -0.035920177 -8.1967674 0 111800 -8.1967697 -8.1967697 0.0022560672 -0.0045578124 0.0019816294 0.0093443847 -8.1967697 0 111900 -8.1967698 -8.1967698 -0.026470685 -0.071877603 -0.044471128 0.036936675 -8.1967698 0 112000 -8.1967698 -8.1967698 0.008156096 -0.041168436 0.060986635 0.004650089 -8.1967698 0 112100 -8.1967698 -8.1967698 -0.006334175 0.0062074137 -0.016298607 -0.0089113322 -8.1967698 0 112200 -8.1967698 -8.1967698 0.00079463906 0.0017699204 -8.0436739e-05 0.00069443352 -8.1967698 0 112300 -8.1967698 -8.1967698 -5.4938247e-06 -6.5409274e-07 -9.9083602e-06 -5.9190211e-06 -8.1967698 0 112400 -8.1967698 -8.1967698 3.6534767e-07 1.0458824e-06 1.1709701e-06 -1.1208095e-06 -8.1967698 0 112500 -8.1967698 -8.1967698 3.7547925e-07 2.006036e-07 -1.9109494e-06 2.8367835e-06 -8.1967698 0 112600 -8.1967698 -8.1967698 5.2484199e-07 5.2571512e-07 6.2174409e-07 4.2706677e-07 -8.1967698 0 112699 -8.1967698 -8.1967698 4.0713129e-10 -1.3995645e-09 3.1857997e-09 -5.6484133e-10 -8.1967698 0 Loop time of 16.7928 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19662232436 -8.19676984038 -8.19676984038 Force two-norm initial, final = 0.0448 4.68e-10 Force max component initial, final = 0.0398529 1.22992e-10 Final line search alpha, max atom move = 0.5 6.1496e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.506 | 15.506 | 15.506 | 0.0 | 92.34 Neigh | 0.028671 | 0.028671 | 0.028671 | 0.0 | 0.17 Comm | 0.19874 | 0.19874 | 0.19874 | 0.0 | 1.18 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.022694 | 0.022694 | 0.022694 | 0.0 | 0.14 Other | | 1.036 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 112699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112699 -8.1998408 -8.1998408 -5.8237617 5.0604301 -6.741786 -15.789929 -8.1998408 0 112700 -8.1998496 -8.1998496 2.7492886 5.9538699 1.5804577 0.71353818 -8.1998496 0 112800 -8.2000096 -8.2000096 0.12545104 -0.11494702 0.20239264 0.28890751 -8.2000096 0 112900 -8.2000104 -8.2000104 0.12411072 0.065454934 0.16570208 0.14117516 -8.2000104 0 113000 -8.2000107 -8.2000107 0.14873893 0.065778808 0.17346985 0.20696812 -8.2000107 0 113100 -8.2000114 -8.2000114 -0.0091208791 -0.043368169 0.031523127 -0.015517595 -8.2000114 0 113200 -8.2000114 -8.2000114 0.0068622249 0.001027614 0.010792013 0.0087670478 -8.2000114 0 113300 -8.2000114 -8.2000114 -0.00017614008 -0.00041821274 5.1944533e-05 -0.00016215203 -8.2000114 0 113316 -8.2000114 -8.2000114 -0.00016422993 -0.00024200731 0.00013261161 -0.00038329408 -8.2000114 0 Loop time of 9.7993 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 = -8.19984081517 -8.20001142408 -8.20001142408 Force two-norm initial, final = 0.0489862 1.27148e-06 Force max component initial, final = 0.0423954 1.02919e-06 Final line search alpha, max atom move = 1 1.02919e-06 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1995 | 9.1995 | 9.1995 | 0.0 | 93.88 Neigh | 0.046388 | 0.046388 | 0.046388 | 0.0 | 0.47 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 1.23 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.4311 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 113316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113316 -8.2028791 -8.2028791 -5.3669419 6.1979464 -7.7041917 -14.594581 -8.2028791 0 113400 -8.2030236 -8.2030236 -0.062984263 0.25170552 -0.084885617 -0.35577269 -8.2030236 0 113500 -8.2030262 -8.2030262 0.19063246 0.24555082 0.32092773 0.0054188177 -8.2030262 0 113600 -8.2030269 -8.2030269 -0.10714239 -0.31158841 -0.04444232 0.034603569 -8.2030269 0 113700 -8.2030278 -8.2030278 -0.050056363 -0.057415943 -0.046253383 -0.046499763 -8.2030278 0 113800 -8.2030278 -8.2030278 0.0011145696 0.010434655 -0.0015415774 -0.0055493691 -8.2030278 0 113900 -8.2030278 -8.2030278 -0.0016555447 -0.0020709992 -0.005222648 0.0023270131 -8.2030278 0 114000 -8.2030278 -8.2030278 0.0020681608 0.0037870297 0.0035835004 -0.0011660477 -8.2030278 0 114100 -8.2030278 -8.2030278 -0.00055032037 -0.00060041052 2.1044102e-05 -0.0010715947 -8.2030278 0 114188 -8.2030278 -8.2030278 -3.5083496e-05 -1.777806e-05 -7.4458096e-06 -8.0026618e-05 -8.2030278 0 Loop time of 13.8386 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 = -8.20287907509 -8.20302781946 -8.20302781946 Force two-norm initial, final = 0.0481411 2.72722e-07 Force max component initial, final = 0.0391763 2.14829e-07 Final line search alpha, max atom move = 1 2.14829e-07 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 93.42 Neigh | 0.042115 | 0.042115 | 0.042115 | 0.0 | 0.30 Comm | 0.18291 | 0.18291 | 0.18291 | 0.0 | 1.32 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0019224 | 0.0019224 | 0.0019224 | 0.0 | 0.01 Other | | 0.6835 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 114188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114188 -8.2050587 -8.2050587 -3.7182236 7.3779953 -8.2675209 -10.265145 -8.2050587 0 114200 -8.2051214 -8.2051214 -1.0326437 2.1465255 -2.5157408 -2.7287159 -8.2051214 0 114300 -8.2051335 -8.2051335 -0.17494206 -0.20250611 -0.53043586 0.20811578 -8.2051335 0 114400 -8.205135 -8.205135 -0.045619427 -0.12484109 -0.067560981 0.055543787 -8.205135 0 114500 -8.2051352 -8.2051352 0.05416411 0.041360584 0.036550237 0.084581509 -8.2051352 0 114600 -8.2051353 -8.2051353 -0.0031203902 -0.013991028 -0.0016708356 0.0063006927 -8.2051353 0 114700 -8.2051353 -8.2051353 0.00013122223 -0.0014437707 0.0023949995 -0.00055756215 -8.2051353 0 114800 -8.2051353 -8.2051353 0.0001027987 0.00032278646 8.4085888e-05 -9.8476261e-05 -8.2051353 0 114875 -8.2051353 -8.2051353 2.0654473e-05 0.00019092392 7.3109828e-05 -0.00020207033 -8.2051353 0 Loop time of 10.92 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20505869687 -8.20513528256 -8.20513528256 Force two-norm initial, final = 0.0410205 7.91536e-07 Force max component initial, final = 0.0275487 5.42327e-07 Final line search alpha, max atom move = 1 5.42327e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 93.93 Neigh | 0.04631 | 0.04631 | 0.04631 | 0.0 | 0.42 Comm | 0.098747 | 0.098747 | 0.098747 | 0.0 | 0.90 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.20 Other | | 0.4959 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 114875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114875 -8.2055226 -8.2055226 -0.63193765 8.3544921 -8.2363968 -2.0139082 -8.2055226 0 114900 -8.2055307 -8.2055307 0.09117615 0.36175005 -0.090226905 0.0020053058 -8.2055307 0 115000 -8.2055309 -8.2055309 -0.052527332 0.0056264546 -0.034969037 -0.12823941 -8.2055309 0 115100 -8.2055309 -8.2055309 -0.0037416843 -0.0088586661 -0.0019373346 -0.00042905222 -8.2055309 0 115200 -8.2055309 -8.2055309 0.00076569742 0.00043121473 -0.0013446324 0.0032105099 -8.2055309 0 115300 -8.2055309 -8.2055309 -0.0020780823 -0.0032329323 -0.0016445141 -0.0013568005 -8.2055309 0 115368 -8.2055309 -8.2055309 6.9681448e-05 7.0509989e-05 0.00018201712 -4.3482769e-05 -8.2055309 0 Loop time of 7.77948 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20552258449 -8.20553088726 -8.20553088726 Force two-norm initial, final = 0.0319649 6.13057e-07 Force max component initial, final = 0.0224178 4.88515e-07 Final line search alpha, max atom move = 1 4.88515e-07 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3355 | 7.3355 | 7.3355 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.01 Other | | 0.4249 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 115368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115368 -8.2035347 -8.2035347 3.6985596 8.6580367 -7.4575967 9.8952387 -8.2035347 0 115400 -8.2035971 -8.2035971 -0.043727502 -0.03892371 -0.022975979 -0.069282817 -8.2035971 0 115500 -8.2036006 -8.2036006 0.086546505 0.12254353 0.13669817 0.00039782354 -8.2036006 0 115600 -8.2036008 -8.2036008 -0.050303608 -0.043465132 -0.050884339 -0.056561353 -8.2036008 0 115700 -8.2036008 -8.2036008 0.019676122 0.012968636 0.00078017934 0.045279552 -8.2036008 0 115800 -8.2036008 -8.2036008 -0.00069229817 -0.00039748696 -0.0015244288 -0.00015497877 -8.2036008 0 115870 -8.2036008 -8.2036008 2.6645572e-06 0.00011132217 9.0268074e-05 -0.00019359657 -8.2036008 0 Loop time of 7.96284 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 = -8.20353473791 -8.20360080845 -8.20360080845 Force two-norm initial, final = 0.041013 1.06428e-06 Force max component initial, final = 0.0265514 5.19446e-07 Final line search alpha, max atom move = 1 5.19446e-07 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3918 | 7.3918 | 7.3918 | 0.0 | 92.83 Neigh | 0.0026391 | 0.0026391 | 0.0026391 | 0.0 | 0.03 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 1.51 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.4467 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 115870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115870 -8.1989631 -8.1989631 8.5343998 8.1669611 -5.9629813 23.39922 -8.1989631 0 115900 -8.1992644 -8.1992644 1.8827955 -0.73245082 2.8773116 3.5035256 -8.1992644 0 116000 -8.1992905 -8.1992905 -0.098123631 -0.14942147 0.047843663 -0.19279309 -8.1992905 0 116100 -8.1992907 -8.1992907 0.020557987 0.041767682 -0.0073334256 0.027239704 -8.1992907 0 116178 -8.1992907 -8.1992907 8.7400261e-06 0.00028382795 -0.00019615372 -6.1454152e-05 -8.1992907 0 Loop time of 4.97601 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19896314445 -8.19929066278 -8.19929066278 Force two-norm initial, final = 0.0698906 1.33392e-06 Force max component initial, final = 0.0627945 7.61864e-07 Final line search alpha, max atom move = 1 7.61864e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5593 | 4.5593 | 4.5593 | 0.0 | 91.63 Neigh | 0.13598 | 0.13598 | 0.13598 | 0.0 | 2.73 Comm | 0.086004 | 0.086004 | 0.086004 | 0.0 | 1.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.194 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 116178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116178 -8.1924873 -8.1924873 12.578365 6.8131264 -4.2157418 35.137712 -8.1924873 0 116200 -8.1931177 -8.1931177 0.48981714 0.2985046 0.40149104 0.76945578 -8.1931177 0 116300 -8.1931775 -8.1931775 0.11062089 0.042047698 0.3632841 -0.073469114 -8.1931775 0 116400 -8.193178 -8.193178 0.010135627 0.006513579 -0.012333784 0.036227086 -8.193178 0 116500 -8.193178 -8.193178 -0.0019437818 0.0013555777 0.0044958549 -0.011682778 -8.193178 0 116600 -8.193178 -8.193178 -0.0025281298 -0.0038036988 -0.00033998604 -0.0034407044 -8.193178 0 116700 -8.193178 -8.193178 -0.0017174829 0.0027186813 -0.0071989911 -0.0006721389 -8.193178 0 116800 -8.193178 -8.193178 0.0014152653 0.0020091647 0.00053817644 0.0016984549 -8.193178 0 116884 -8.193178 -8.193178 -3.1799708e-06 -1.3457918e-06 -3.9742855e-06 -4.2198351e-06 -8.193178 0 Loop time of 11.3186 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19248732424 -8.19317802578 -8.19317802578 Force two-norm initial, final = 0.0990616 4.37134e-07 Force max component initial, final = 0.0943256 8.46274e-08 Final line search alpha, max atom move = 0.5 4.23137e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 94.26 Neigh | 0.096093 | 0.096093 | 0.096093 | 0.0 | 0.85 Comm | 0.16238 | 0.16238 | 0.16238 | 0.0 | 1.43 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.01 Other | | 0.3895 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 116884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116884 -8.1851656 -8.1851656 14.950116 4.8738911 -2.6383896 42.614847 -8.1851656 0 116900 -8.185995 -8.185995 -2.0546836 -4.0278132 -1.5610791 -0.57515853 -8.185995 0 117000 -8.1861214 -8.1861214 -0.16003482 -0.62212591 -0.34475329 0.48677474 -8.1861214 0 117100 -8.1861281 -8.1861281 -0.072434547 -0.083936922 0.09677623 -0.23014295 -8.1861281 0 117200 -8.1861299 -8.1861299 0.042524966 0.12600658 -0.16488603 0.16645434 -8.1861299 0 117300 -8.186131 -8.186131 0.013526782 0.021498421 0.029486921 -0.010404998 -8.186131 0 117400 -8.1861311 -8.1861311 -0.0089756201 0.018723551 0.0093240586 -0.05497447 -8.1861311 0 117500 -8.1861311 -8.1861311 -0.0094248136 -0.015078668 -0.0078560229 -0.0053397498 -8.1861311 0 117600 -8.1861311 -8.1861311 -0.00043795736 -0.00029034306 -0.00077846826 -0.00024506075 -8.1861311 0 117700 -8.1861311 -8.1861311 -6.3484061e-06 -3.1002856e-06 2.5941534e-05 -4.1886466e-05 -8.1861311 0 117800 -8.1861311 -8.1861311 -2.6505222e-07 -3.9356275e-07 -2.7868213e-07 -1.2291179e-07 -8.1861311 0 117850 -8.1861311 -8.1861311 -5.9080207e-08 -1.1601722e-07 2.2590955e-08 -8.3814356e-08 -8.1861311 0 Loop time of 15.4521 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 = -8.18516557818 -8.18613108892 -8.18613108892 Force two-norm initial, final = 0.118186 4.1384e-10 Force max component initial, final = 0.114451 3.11796e-10 Final line search alpha, max atom move = 1 3.11796e-10 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.372 | 14.372 | 14.372 | 0.0 | 93.01 Neigh | 0.078861 | 0.078861 | 0.078861 | 0.0 | 0.51 Comm | 0.18006 | 0.18006 | 0.18006 | 0.0 | 1.17 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.022581 | 0.022581 | 0.022581 | 0.0 | 0.15 Other | | 0.7986 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 117850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117850 -8.1778644 -8.1778644 15.624626 2.8955852 -1.4555668 45.43386 -8.1778644 0 117900 -8.1788746 -8.1788746 -3.9905997 -1.682952 -4.1130941 -6.1757531 -8.1788746 0 118000 -8.1789247 -8.1789247 0.15013636 0.096083141 -0.013291967 0.36761791 -8.1789247 0 118100 -8.1789251 -8.1789251 0.027396644 -0.066948705 0.0067321794 0.14240646 -8.1789251 0 118200 -8.1789254 -8.1789254 0.022286865 -0.014926997 0.038584271 0.043203319 -8.1789254 0 118300 -8.1789256 -8.1789256 0.00026473379 0.00034222112 0.0078086626 -0.0073566823 -8.1789256 0 118400 -8.1789256 -8.1789256 0.001662808 -0.0045298766 0.0081884344 0.0013298662 -8.1789256 0 118491 -8.1789256 -8.1789256 -5.3444274e-05 1.0891176e-05 -2.6561488e-05 -0.00014466251 -8.1789256 0 Loop time of 10.3127 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17786435299 -8.17892557508 -8.17892557508 Force two-norm initial, final = 0.125272 5.47812e-07 Force max component initial, final = 0.122092 3.88711e-07 Final line search alpha, max atom move = 1 3.88711e-07 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7075 | 9.7075 | 9.7075 | 0.0 | 94.13 Neigh | 0.11966 | 0.11966 | 0.11966 | 0.0 | 1.16 Comm | 0.12303 | 0.12303 | 0.12303 | 0.0 | 1.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.01 Other | | 0.3609 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 118491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118491 -8.1710787 -8.1710787 14.994362 1.1170927 -0.67885724 44.544849 -8.1710787 0 118500 -8.1717705 -8.1717705 7.9205003 12.465208 13.902925 -2.6066326 -8.1717705 0 118600 -8.1720612 -8.1720612 -1.4303302 -1.2155313 -2.1852646 -0.89019475 -8.1720612 0 118700 -8.1720826 -8.1720826 0.046730837 0.10080674 0.018175292 0.021210484 -8.1720826 0 118800 -8.1720828 -8.1720828 -0.00052091226 0.0055258128 -0.026139504 0.019050954 -8.1720828 0 118900 -8.1720828 -8.1720828 0.020919145 0.032356215 0.01259748 0.017803741 -8.1720828 0 119000 -8.1720828 -8.1720828 7.9680473e-05 0.00012519276 -2.127405e-05 0.00013512271 -8.1720828 0 119088 -8.1720828 -8.1720828 7.3056166e-06 1.6329574e-05 -1.7346507e-05 2.2933783e-05 -8.1720828 0 Loop time of 9.59556 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17107865257 -8.17208279607 -8.17208279607 Force two-norm initial, final = 0.122555 9.55507e-08 Force max component initial, final = 0.119777 6.16637e-08 Final line search alpha, max atom move = 1 6.16637e-08 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0391 | 9.0391 | 9.0391 | 0.0 | 94.20 Neigh | 0.13967 | 0.13967 | 0.13967 | 0.0 | 1.46 Comm | 0.13746 | 0.13746 | 0.13746 | 0.0 | 1.43 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.23 Other | | 0.2575 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 119088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119088 -8.1650272 -8.1650272 13.656043 -0.17115396 -0.21248198 41.351766 -8.1650272 0 119100 -8.1657229 -8.1657229 0.77608109 0.65812671 -0.13934302 1.8094596 -8.1657229 0 119200 -8.1658879 -8.1658879 0.13326809 0.21767325 0.15092406 0.031206967 -8.1658879 0 119300 -8.1658889 -8.1658889 -0.015956581 -0.024744635 0.014888858 -0.038013967 -8.1658889 0 119400 -8.165889 -8.165889 -0.0015216199 0.0056396353 -0.0061270628 -0.0040774323 -8.165889 0 119500 -8.165889 -8.165889 0.02040418 0.035438614 0.015105274 0.010668651 -8.165889 0 119600 -8.165889 -8.165889 0.0068252841 0.024837663 -0.0016795147 -0.0026822963 -8.165889 0 119700 -8.165889 -8.165889 -1.0905424e-05 0.0017394511 -0.0003644476 -0.0014077198 -8.165889 0 119794 -8.165889 -8.165889 -4.4951236e-07 -1.6894819e-07 -7.1159815e-07 -4.6799073e-07 -8.165889 0 Loop time of 11.243 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1650272229 -8.16588901145 -8.16588901145 Force two-norm initial, final = 0.113715 1.11744e-07 Force max component initial, final = 0.111262 2.41418e-08 Final line search alpha, max atom move = 0.5 1.20709e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.781 | 10.781 | 10.781 | 0.0 | 95.89 Neigh | 0.086852 | 0.086852 | 0.086852 | 0.0 | 0.77 Comm | 0.083705 | 0.083705 | 0.083705 | 0.0 | 0.74 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.01 Other | | 0.2897 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 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 : 119794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119794 -8.1597726 -8.1597726 12.049182 -0.91195901 0.049275019 37.010231 -8.1597726 0 119800 -8.1602317 -8.1602317 -7.334593 -10.566799 -10.290146 -1.1468343 -8.1602317 0 119900 -8.160463 -8.160463 -1.5740122 -2.7231455 -1.0961179 -0.90277301 -8.160463 0 120000 -8.1604649 -8.1604649 0.011162457 -0.0093872154 -0.015637759 0.058512346 -8.1604649 0 120100 -8.160465 -8.160465 -0.024980658 0.0074531321 -0.013108774 -0.069286331 -8.160465 0 120200 -8.1604651 -8.1604651 0.0068078684 -0.0014420641 0.0091595927 0.012706077 -8.1604651 0 120300 -8.1604651 -8.1604651 5.7985536e-05 0.00065975282 -0.00070611575 0.00022031954 -8.1604651 0 120400 -8.1604651 -8.1604651 -2.6292326e-05 -2.5344064e-05 -3.4413044e-05 -1.911987e-05 -8.1604651 0 120500 -8.1604651 -8.1604651 6.3270217e-08 6.5432391e-08 6.0755929e-08 6.362233e-08 -8.1604651 0 120520 -8.1604651 -8.1604651 -6.0230114e-08 -1.0046158e-07 -7.1294228e-08 -8.9345306e-09 -8.1604651 0 Loop time of 11.5297 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15977260976 -8.16046512624 -8.16046512624 Force two-norm initial, final = 0.101795 3.55307e-10 Force max component initial, final = 0.0996407 2.7064e-10 Final line search alpha, max atom move = 0.5 1.3532e-10 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.75 | 10.75 | 10.75 | 0.0 | 93.24 Neigh | 0.046008 | 0.046008 | 0.046008 | 0.0 | 0.40 Comm | 0.28419 | 0.28419 | 0.28419 | 0.0 | 2.46 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.19 Other | | 0.427 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 120520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120520 -8.1553089 -8.1553089 10.351419 -1.284748 0.18495869 32.154047 -8.1553089 0 120600 -8.1558229 -8.1558229 0.0061072264 0.70491569 -0.49047776 -0.19611625 -8.1558229 0 120700 -8.1558304 -8.1558304 -0.014427065 -0.24392258 -0.057087522 0.25772891 -8.1558304 0 120800 -8.1558326 -8.1558326 -0.28780503 -0.074210844 -0.5662897 -0.22291455 -8.1558326 0 120900 -8.1558356 -8.1558356 0.02795772 -0.040328829 0.071617831 0.052584157 -8.1558356 0 121000 -8.1558361 -8.1558361 0.017939368 -0.030004231 -0.058823004 0.14264534 -8.1558361 0 121100 -8.1558362 -8.1558362 0.026942167 -0.038343956 0.087615487 0.03155497 -8.1558362 0 121200 -8.1558362 -8.1558362 0.0016994628 0.0028347203 -0.0056566911 0.0079203593 -8.1558362 0 121300 -8.1558362 -8.1558362 0.0014200667 0.00073327407 0.0019349724 0.0015919538 -8.1558362 0 121343 -8.1558362 -8.1558362 -0.00038200912 -0.00036836788 -0.00058737737 -0.00019028212 -8.1558362 0 Loop time of 13.1 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 = -8.15530894375 -8.15583618684 -8.15583618684 Force two-norm initial, final = 0.0884771 1.98336e-06 Force max component initial, final = 0.0866153 1.58296e-06 Final line search alpha, max atom move = 1 1.58296e-06 Iterations, force evaluations = 823 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.402 | 12.402 | 12.402 | 0.0 | 94.67 Neigh | 0.036171 | 0.036171 | 0.036171 | 0.0 | 0.28 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 1.82 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 0.01 Other | | 0.4211 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 121343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121343 -8.1515985 -8.1515985 8.6757919 -1.3902974 0.24441571 27.173257 -8.1515985 0 121400 -8.1519689 -8.1519689 -0.24218002 0.43289023 -0.044078394 -1.1153519 -8.1519689 0 121500 -8.1519794 -8.1519794 0.08982353 0.17541527 0.041673348 0.052381972 -8.1519794 0 121600 -8.1519796 -8.1519796 -0.027330959 -0.040417578 -0.020679197 -0.020896101 -8.1519796 0 121700 -8.1519797 -8.1519797 -0.0074208816 -0.0082162415 -0.0077461597 -0.0063002435 -8.1519797 0 121800 -8.1519797 -8.1519797 -0.018304086 -0.034347748 -0.022706542 0.0021420318 -8.1519797 0 121900 -8.1519797 -8.1519797 0.0025223915 0.0026825499 0.0048019675 8.2657106e-05 -8.1519797 0 122000 -8.1519797 -8.1519797 -0.00019499115 -0.00032716774 -0.00019392106 -6.3884637e-05 -8.1519797 0 122054 -8.1519797 -8.1519797 -8.0832572e-08 2.036052e-07 -2.5308492e-05 2.4862389e-05 -8.1519797 0 Loop time of 11.2851 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1515984846 -8.15197968175 -8.15197968175 Force two-norm initial, final = 0.0748081 1.22636e-07 Force max component initial, final = 0.0732352 6.82363e-08 Final line search alpha, max atom move = 0.5 3.41181e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 94.29 Neigh | 0.091154 | 0.091154 | 0.091154 | 0.0 | 0.81 Comm | 0.17809 | 0.17809 | 0.17809 | 0.0 | 1.58 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.19 Other | | 0.353 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 122054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122054 -8.1485935 -8.1485935 7.0775485 -1.3062658 0.25962422 22.279287 -8.1485935 0 122100 -8.1488434 -8.1488434 -0.10009839 -0.65814918 0.40674491 -0.048890918 -8.1488434 0 122200 -8.1488534 -8.1488534 -0.053212191 -0.07469844 -0.0069268853 -0.078011246 -8.1488534 0 122300 -8.1488534 -8.1488534 -0.016554124 -0.030581279 -0.0013851677 -0.017695924 -8.1488534 0 122400 -8.1488534 -8.1488534 -0.0066648565 -0.00065577261 -0.013374149 -0.005964648 -8.1488534 0 122500 -8.1488534 -8.1488534 0.0052428945 0.0013671699 0.011014635 0.0033468792 -8.1488534 0 122600 -8.1488534 -8.1488534 -8.1465496e-05 -0.00021072553 2.4742283e-05 -5.841324e-05 -8.1488534 0 122700 -8.1488534 -8.1488534 6.9138152e-05 0.00010503178 0.00019830924 -9.5926566e-05 -8.1488534 0 122722 -8.1488534 -8.1488534 -2.7741963e-05 -0.00014848768 -0.00012641432 0.00019167611 -8.1488534 0 Loop time of 10.625 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14859347904 -8.14885343921 -8.14885343921 Force two-norm initial, final = 0.0613595 7.75457e-07 Force max component initial, final = 0.0600718 5.16823e-07 Final line search alpha, max atom move = 1 5.16823e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8459 | 9.8459 | 9.8459 | 0.0 | 92.67 Neigh | 0.048985 | 0.048985 | 0.048985 | 0.0 | 0.46 Comm | 0.18836 | 0.18836 | 0.18836 | 0.0 | 1.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.01 Other | | 0.5401 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 122722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122722 -8.1462468 -8.1462468 5.5582912 -1.1098428 0.24402414 17.540692 -8.1462468 0 122800 -8.1464084 -8.1464084 -0.47996464 0.28631097 -0.074033013 -1.6521719 -8.1464084 0 122900 -8.1464105 -8.1464105 -0.0078510266 -0.0040676933 -0.0088699355 -0.010615451 -8.1464105 0 123000 -8.1464105 -8.1464105 -7.5884897e-05 0.0012661077 -0.0028529767 0.0013592143 -8.1464105 0 123100 -8.1464105 -8.1464105 -0.0023326234 -0.0006378747 -0.0030148808 -0.0033451147 -8.1464105 0 123200 -8.1464105 -8.1464105 0.0011654523 0.0015727222 -0.00045904113 0.0023826757 -8.1464105 0 123292 -8.1464105 -8.1464105 -0.00094355668 -0.0015503309 -0.00043327294 -0.00084706623 -8.1464105 0 Loop time of 9.05008 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14624681289 -8.1464104807 -8.1464104807 Force two-norm initial, final = 0.0483239 4.92278e-06 Force max component initial, final = 0.0473127 4.18306e-06 Final line search alpha, max atom move = 1 4.18306e-06 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5451 | 8.5451 | 8.5451 | 0.0 | 94.42 Neigh | 0.050159 | 0.050159 | 0.050159 | 0.0 | 0.55 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 1.37 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.3296 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 123292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123292 -8.1445118 -8.1445118 4.0693302 -0.9134546 0.20153435 12.919911 -8.1445118 0 123300 -8.1445709 -8.1445709 -0.49293015 -0.84640258 -0.97149722 0.33910937 -8.1445709 0 123400 -8.1445997 -8.1445997 0.052938582 0.22077816 -0.066167541 0.0042051238 -8.1445997 0 123500 -8.1446017 -8.1446017 -0.047513922 -0.0047384507 -0.18461146 0.046808147 -8.1446017 0 123600 -8.1446023 -8.1446023 -0.05532029 0.004296324 -0.077309065 -0.09294813 -8.1446023 0 123700 -8.1446026 -8.1446026 0.0023899392 -0.0025811046 0.005449035 0.0043018874 -8.1446026 0 123800 -8.1446026 -8.1446026 0.0001750305 0.00035285057 6.7127759e-05 0.00010511315 -8.1446026 0 123878 -8.1446026 -8.1446026 0.00037661976 0.00068084933 0.00047155677 -2.2546821e-05 -8.1446026 0 Loop time of 9.26119 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14451179901 -8.14460260906 -8.14460260906 Force two-norm initial, final = 0.0356185 2.24026e-06 Force max component initial, final = 0.0348595 1.83745e-06 Final line search alpha, max atom move = 1 1.83745e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9113 | 8.9113 | 8.9113 | 0.0 | 96.22 Neigh | 0.024497 | 0.024497 | 0.024497 | 0.0 | 0.26 Comm | 0.099502 | 0.099502 | 0.099502 | 0.0 | 1.07 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.23 Other | | 0.2041 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 123878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123878 -8.1433524 -8.1433524 2.6499417 -0.71376199 0.14581121 8.517776 -8.1433524 0 123900 -8.143389 -8.143389 -0.14964749 -0.17501603 0.038632699 -0.31255916 -8.143389 0 124000 -8.1433926 -8.1433926 0.16236178 0.28267273 0.17259636 0.031816261 -8.1433926 0 124100 -8.1433927 -8.1433927 -0.0049252286 0.024383757 -0.10410694 0.064947502 -8.1433927 0 124200 -8.1433928 -8.1433928 -0.037560231 -0.08318196 -0.023529253 -0.0059694812 -8.1433928 0 124300 -8.1433929 -8.1433929 -0.0049404033 -0.010562085 -0.0013630671 -0.0028960576 -8.1433929 0 124400 -8.1433929 -8.1433929 -0.0015515438 0.00018732544 -0.003865468 -0.00097648883 -8.1433929 0 124500 -8.1433929 -8.1433929 6.9649029e-05 8.6649678e-05 4.6168895e-06 0.00011768052 -8.1433929 0 124584 -8.1433929 -8.1433929 -3.6097518e-07 -4.5178089e-07 -4.7453101e-07 -1.5661363e-07 -8.1433929 0 Loop time of 11.1653 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14335237688 -8.14339289895 -8.14339289895 Force two-norm initial, final = 0.0235121 4.63921e-08 Force max component initial, final = 0.0229872 1.25833e-08 Final line search alpha, max atom move = 0.5 6.29164e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 96.52 Neigh | 0.025755 | 0.025755 | 0.025755 | 0.0 | 0.23 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 1.07 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.20 Other | | 0.2209 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 124584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124584 -8.1427476 -8.1427476 1.3857876 -0.3743192 0.10563218 4.4260497 -8.1427476 0 124600 -8.1427569 -8.1427569 -0.0020674778 -0.20663406 0.27096169 -0.070530058 -8.1427569 0 124700 -8.1427587 -8.1427587 -0.04219207 -0.10480093 0.0033730627 -0.025148339 -8.1427587 0 124800 -8.1427587 -8.1427587 -0.0018691515 -0.0039163656 0.0005081175 -0.0021992065 -8.1427587 0 124900 -8.1427587 -8.1427587 -0.00021862558 -0.00024383028 -0.00019997485 -0.0002120716 -8.1427587 0 124937 -8.1427587 -8.1427587 -8.9981567e-06 4.4471236e-05 -4.4860478e-05 -2.6605228e-05 -8.1427587 0 Loop time of 5.60458 on 1 procs for 353 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 = -8.14274759699 -8.14275874169 -8.14275874169 Force two-norm initial, final = 0.0122201 6.07517e-07 Force max component initial, final = 0.0119465 1.32722e-07 Final line search alpha, max atom move = 0.5 6.63609e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4715 | 5.4715 | 5.4715 | 0.0 | 97.63 Neigh | 0.023066 | 0.023066 | 0.023066 | 0.0 | 0.41 Comm | 0.013059 | 0.013059 | 0.013059 | 0.0 | 0.23 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.09605 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 124937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124937 -8.142691 -8.142691 0.14116411 -0.08248112 0.044434458 0.461539 -8.142691 0 125000 -8.1426911 -8.1426911 -0.0018843282 0.02704824 0.0027888831 -0.035490108 -8.1426911 0 125100 -8.1426911 -8.1426911 0.00056102923 0.0003885818 -0.00064714048 0.0019416464 -8.1426911 0 125200 -8.1426911 -8.1426911 -0.00030877277 -0.00012692823 -0.00027559087 -0.00052379922 -8.1426911 0 125292 -8.1426911 -8.1426911 -8.9523543e-07 -9.2118237e-07 -6.308789e-07 -1.133645e-06 -8.1426911 0 Loop time of 5.6126 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14269100943 -8.14269113331 -8.14269113331 Force two-norm initial, final = 0.00129446 9.23697e-08 Force max component initial, final = 0.00124586 2.60305e-08 Final line search alpha, max atom move = 0.5 1.30153e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4164 | 5.4164 | 5.4164 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053808 | 0.053808 | 0.053808 | 0.0 | 0.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.01 Other | | 0.1415 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 125292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125292 -8.143183 -8.143183 -1.0597552 0.21596407 -0.010101155 -3.3851286 -8.143183 0 125300 -8.1431876 -8.1431876 0.21250811 -0.039603406 -0.62098661 1.2981144 -8.1431876 0 125400 -8.1431897 -8.1431897 0.010152147 -0.0026248263 0.15181727 -0.118736 -8.1431897 0 125500 -8.1431898 -8.1431898 -0.0090628201 -0.012754016 -0.029746444 0.015312 -8.1431898 0 125600 -8.1431898 -8.1431898 0.0085009131 0.014987454 0.0085541036 0.0019611822 -8.1431898 0 125700 -8.1431898 -8.1431898 0.0017413106 0.0019192257 0.00092096852 0.0023837377 -8.1431898 0 125800 -8.1431898 -8.1431898 -0.0009912611 -0.00012998494 -0.0010433397 -0.0018004586 -8.1431898 0 125900 -8.1431898 -8.1431898 0.00099476148 0.0007387004 0.00062095352 0.0016246305 -8.1431898 0 126000 -8.1431898 -8.1431898 -0.00020262526 -0.00020756059 -0.00020182055 -0.00019849465 -8.1431898 0 126010 -8.1431898 -8.1431898 -1.9217676e-07 -1.1744111e-05 -5.8757973e-07 1.1755161e-05 -8.1431898 0 Loop time of 11.3072 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14318301322 -8.14318978039 -8.14318978039 Force two-norm initial, final = 0.00933008 1.51628e-07 Force max component initial, final = 0.00913776 3.17316e-08 Final line search alpha, max atom move = 0.5 1.58658e-08 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 96.99 Neigh | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.01 Comm | 0.10348 | 0.10348 | 0.10348 | 0.0 | 0.92 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.2338 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 2 Dangerous builds = 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 : 126010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126010 -8.1442304 -8.1442304 -2.2307412 0.50675841 -0.055007231 -7.1439748 -8.1442304 0 126100 -8.144261 -8.144261 -0.022164526 -0.060243654 0.42505929 -0.43130922 -8.144261 0 126200 -8.1442612 -8.1442612 0.001420424 -0.0053492799 0.0055046393 0.0041059125 -8.1442612 0 126300 -8.1442612 -8.1442612 -0.0014144488 -0.0065364641 0.021972683 -0.019679565 -8.1442612 0 126400 -8.1442612 -8.1442612 0.00022736617 0.00041281738 0.00039948636 -0.00013020524 -8.1442612 0 126500 -8.1442612 -8.1442612 -0.00055013413 -0.00039823616 -0.00049070949 -0.00076145674 -8.1442612 0 126600 -8.1442612 -8.1442612 2.807365e-05 -3.4182679e-05 1.1099774e-05 0.00010730386 -8.1442612 0 126700 -8.1442612 -8.1442612 2.5235322e-06 2.5100244e-06 5.2791106e-06 -2.1853829e-07 -8.1442612 0 126716 -8.1442612 -8.1442612 1.0272137e-09 -1.3530973e-08 1.5596485e-08 1.016129e-09 -8.1442612 0 Loop time of 11.1202 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1442304496 -8.14426115993 -8.14426115993 Force two-norm initial, final = 0.0196995 2.28476e-09 Force max component initial, final = 0.0192831 4.72224e-10 Final line search alpha, max atom move = 0.5 2.36112e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9578 | 9.9578 | 9.9578 | 0.0 | 89.55 Neigh | 0.043536 | 0.043536 | 0.043536 | 0.0 | 0.39 Comm | 0.2629 | 0.2629 | 0.2629 | 0.0 | 2.36 Output | 0.016619 | 0.016619 | 0.016619 | 0.0 | 0.15 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.01 Other | | 0.8378 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 126716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126716 -8.1458525 -8.1458525 -3.4275835 0.72132594 -0.1101404 -10.893936 -8.1458525 0 126800 -8.145925 -8.145925 0.0086259977 -0.0093766226 0.01849297 0.016761645 -8.145925 0 126900 -8.1459251 -8.1459251 0.022941059 0.065443943 0.0079985316 -0.0046192983 -8.1459251 0 127000 -8.1459251 -8.1459251 0.0014190536 0.00099293417 -0.00049411215 0.0037583388 -8.1459251 0 127100 -8.1459251 -8.1459251 -0.00087112404 -0.000352165 -0.00080734856 -0.0014538586 -8.1459251 0 127200 -8.1459251 -8.1459251 -2.5150331e-07 1.5897129e-06 3.6386462e-07 -2.7080874e-06 -8.1459251 0 127261 -8.1459251 -8.1459251 2.7420088e-06 2.5846105e-06 3.2493487e-06 2.3920673e-06 -8.1459251 0 Loop time of 8.57885 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 = -8.14585247607 -8.14592509271 -8.14592509271 Force two-norm initial, final = 0.0300279 1.305e-08 Force max component initial, final = 0.0294011 8.76784e-09 Final line search alpha, max atom move = 1 8.76784e-09 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8113 | 7.8113 | 7.8113 | 0.0 | 91.05 Neigh | 0.040828 | 0.040828 | 0.040828 | 0.0 | 0.48 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 1.85 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.01 Other | | 0.5664 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 127261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127261 -8.1480796 -8.1480796 -4.6354924 0.89381707 -0.16211791 -14.638176 -8.1480796 0 127300 -8.1482058 -8.1482058 0.032441034 0.082305426 0.054577073 -0.039559397 -8.1482058 0 127400 -8.1482127 -8.1482127 0.068306888 0.067956421 0.0059866481 0.1309776 -8.1482127 0 127500 -8.1482128 -8.1482128 -0.019820588 -0.052615175 -0.01742928 0.01058269 -8.1482128 0 127600 -8.1482128 -8.1482128 -0.0090834269 0.0035803367 -0.0031826283 -0.027647989 -8.1482128 0 127700 -8.1482128 -8.1482128 0.0038356662 0.0051461377 0.0078944184 -0.0015335575 -8.1482128 0 127716 -8.1482128 -8.1482128 -0.00047232465 -0.0006948455 -0.00055565971 -0.00016646874 -8.1482128 0 Loop time of 7.1824 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 = -8.14807963305 -8.14821277968 -8.14821277968 Force two-norm initial, final = 0.0403308 3.00048e-06 Force max component initial, final = 0.039498 1.87434e-06 Final line search alpha, max atom move = 1 1.87434e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6783 | 6.6783 | 6.6783 | 0.0 | 92.98 Neigh | 0.023094 | 0.023094 | 0.023094 | 0.0 | 0.32 Comm | 0.13552 | 0.13552 | 0.13552 | 0.0 | 1.89 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.30 Other | | 0.3241 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 127716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127716 -8.1509519 -8.1509519 -5.8041231 1.0525341 -0.17688182 -18.288021 -8.1509519 0 127800 -8.1511634 -8.1511634 0.016732607 -0.034228885 0.00035284565 0.084073862 -8.1511634 0 127900 -8.1511638 -8.1511638 0.087887131 0.0046447473 0.06318149 0.19583516 -8.1511638 0 128000 -8.151164 -8.151164 0.042207694 0.020991436 0.091420784 0.014210861 -8.151164 0 128100 -8.151164 -8.151164 0.007587027 0.014616874 -0.02092406 0.029068267 -8.151164 0 128200 -8.151164 -8.151164 -0.0022913467 0.012871452 0.0058277616 -0.025573254 -8.151164 0 128300 -8.151164 -8.151164 -0.0007098329 -0.0041424844 -0.0013092983 0.003322284 -8.151164 0 128400 -8.151164 -8.151164 0.0008639258 0.00043249654 0.0024698007 -0.00031051987 -8.151164 0 128438 -8.151164 -8.151164 -8.8635104e-05 -8.9539319e-05 -8.8505023e-05 -8.7860971e-05 -8.151164 0 Loop time of 11.3731 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15095190803 -8.15116402459 -8.15116402459 Force two-norm initial, final = 0.0503763 4.63208e-07 Force max component initial, final = 0.0493325 2.41444e-07 Final line search alpha, max atom move = 0.5 1.20722e-07 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 92.86 Neigh | 0.050134 | 0.050134 | 0.050134 | 0.0 | 0.44 Comm | 0.20258 | 0.20258 | 0.20258 | 0.0 | 1.78 Output | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.15 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.01 Other | | 0.5412 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 128438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128438 -8.1545138 -8.1545138 -7.0354098 1.0872537 -0.20458272 -21.9889 -8.1545138 0 128500 -8.1548128 -8.1548128 -1.4701917 -1.8435628 -3.0408021 0.47378987 -8.1548128 0 128600 -8.1548237 -8.1548237 0.00075905308 0.41189987 -0.33454498 -0.075077732 -8.1548237 0 128700 -8.1548254 -8.1548254 -0.0021921524 -0.053106217 0.1241837 -0.077653941 -8.1548254 0 128800 -8.1548258 -8.1548258 0.026929995 -0.065570156 0.13705321 0.0093069266 -8.1548258 0 128900 -8.1548259 -8.1548259 0.019316361 -0.0019010144 0.041744198 0.018105899 -8.1548259 0 129000 -8.1548259 -8.1548259 4.4057773e-05 -0.00024302977 0.00035393485 2.1268237e-05 -8.1548259 0 129100 -8.1548259 -8.1548259 -5.5220057e-07 1.1306658e-05 -7.3183555e-06 -5.6449037e-06 -8.1548259 0 129200 -8.1548259 -8.1548259 -1.6545623e-05 7.5849708e-05 1.059149e-05 -0.00013607807 -8.1548259 0 129290 -8.1548259 -8.1548259 2.1563254e-07 -2.1850571e-06 1.1822105e-06 1.6497442e-06 -8.1548259 0 Loop time of 13.5058 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 = -8.15451378392 -8.15482588702 -8.15482588702 Force two-norm initial, final = 0.0605383 8.05614e-09 Force max component initial, final = 0.0592949 5.88948e-09 Final line search alpha, max atom move = 1 5.88948e-09 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 93.19 Neigh | 0.095013 | 0.095013 | 0.095013 | 0.0 | 0.70 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.99 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 0.01 Other | | 0.6887 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 129290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129290 -8.1588153 -8.1588153 -8.2421178 1.0112821 -0.18119167 -25.556444 -8.1588153 0 129300 -8.1591581 -8.1591581 -0.87455057 1.209781 4.274619 -8.1080517 -8.1591581 0 129400 -8.1592445 -8.1592445 0.16675178 0.56146753 -0.58043436 0.51922217 -8.1592445 0 129500 -8.1592456 -8.1592456 0.0059218073 0.021310473 -0.016884588 0.013339538 -8.1592456 0 129600 -8.1592457 -8.1592457 0.028591002 0.049859623 -0.012287586 0.048200969 -8.1592457 0 129700 -8.1592458 -8.1592458 -0.0038983797 -0.01068088 0.0076482261 -0.0086624852 -8.1592458 0 129800 -8.1592458 -8.1592458 -0.010385487 -0.012311001 -0.01288364 -0.0059618195 -8.1592458 0 129900 -8.1592458 -8.1592458 -0.0014772162 -0.00029731238 -0.001668997 -0.0024653391 -8.1592458 0 129996 -8.1592458 -8.1592458 -1.4393196e-06 -1.1333091e-05 -8.5335175e-06 1.554865e-05 -8.1592458 0 Loop time of 11.1935 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15881534024 -8.15924579976 -8.15924579976 Force two-norm initial, final = 0.0703284 4.68002e-07 Force max component initial, final = 0.068886 8.41913e-08 Final line search alpha, max atom move = 0.5 4.20957e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 96.17 Neigh | 0.070252 | 0.070252 | 0.070252 | 0.0 | 0.63 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.93 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.01 Other | | 0.253 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 129996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129996 -8.1638895 -8.1638895 -9.4223193 0.7609565 -0.097704453 -28.93021 -8.1638895 0 130000 -8.1641238 -8.1641238 4.8933347 18.11796 25.06968 -28.507636 -8.1641238 0 130100 -8.1644443 -8.1644443 -1.2046922 -0.68201541 -1.5839474 -1.3481138 -8.1644443 0 130200 -8.1644512 -8.1644512 -0.053558426 0.062964666 -0.084287868 -0.13935208 -8.1644512 0 130300 -8.1644517 -8.1644517 -0.14029795 -0.09650327 -0.28127181 -0.043118761 -8.1644517 0 130400 -8.1644526 -8.1644526 0.037512025 0.039096644 0.038682465 0.034756967 -8.1644526 0 130500 -8.1644526 -8.1644526 0.011689196 0.010230213 0.0096504405 0.015186936 -8.1644526 0 130600 -8.1644526 -8.1644526 0.012084262 0.012230894 0.011801837 0.012220054 -8.1644526 0 130700 -8.1644526 -8.1644526 -6.7443126e-05 -0.0065415267 0.0058518255 0.00048737176 -8.1644526 0 130800 -8.1644526 -8.1644526 -0.00015460949 0.00010309945 0.00016726372 -0.00073419165 -8.1644526 0 130900 -8.1644526 -8.1644526 -0.00039922057 -0.00038823033 -0.00043254248 -0.0003768889 -8.1644526 0 131000 -8.1644526 -8.1644526 -5.0514509e-06 -1.7607628e-05 -2.0306768e-05 2.2760043e-05 -8.1644526 0 131044 -8.1644526 -8.1644526 -5.3388371e-08 1.9854504e-06 2.5929059e-06 -4.7385215e-06 -8.1644526 0 Loop time of 16.6562 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1638895327 -8.16445256758 -8.16445256758 Force two-norm initial, final = 0.0795793 1.58075e-08 Force max component initial, final = 0.0779416 1.27663e-08 Final line search alpha, max atom move = 1 1.27663e-08 Iterations, force evaluations = 1048 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.693 | 15.693 | 15.693 | 0.0 | 94.22 Neigh | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.72 Comm | 0.18242 | 0.18242 | 0.18242 | 0.0 | 1.10 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0022926 | 0.0022926 | 0.0022926 | 0.0 | 0.01 Other | | 0.6582 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 131044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131044 -8.1697352 -8.1697352 -10.525081 0.27969557 0.071730915 -31.92667 -8.1697352 0 131100 -8.1704117 -8.1704117 0.067492808 0.42319593 0.26457249 -0.48528999 -8.1704117 0 131200 -8.1704349 -8.1704349 0.074922533 0.024602114 0.13041037 0.069755119 -8.1704349 0 131300 -8.1704351 -8.1704351 -0.0063112408 -0.029199629 0.010259812 6.0940711e-06 -8.1704351 0 131400 -8.1704351 -8.1704351 -0.0049393416 0.052721561 -0.077122497 0.0095829108 -8.1704351 0 131500 -8.1704352 -8.1704352 -0.00237928 0.013487862 -0.0026294458 -0.017996256 -8.1704352 0 131600 -8.1704352 -8.1704352 -0.0025750553 0.0077677195 -0.012261653 -0.0032312319 -8.1704352 0 131700 -8.1704352 -8.1704352 -0.0023716174 0.0030395455 -0.0070336715 -0.0031207261 -8.1704352 0 131800 -8.1704352 -8.1704352 0.00058752276 0.00036902577 0.00044039426 0.00095314824 -8.1704352 0 131900 -8.1704352 -8.1704352 1.8120356e-05 6.9678558e-06 -5.04237e-05 9.7816913e-05 -8.1704352 0 132000 -8.1704352 -8.1704352 6.8922188e-06 3.4668735e-05 1.4247284e-05 -2.8239362e-05 -8.1704352 0 132100 -8.1704352 -8.1704352 4.5770827e-11 -2.4806132e-10 1.3950361e-09 -1.0096623e-09 -8.1704352 0 132101 -8.1704352 -8.1704352 4.5770827e-11 -2.4806132e-10 1.3950361e-09 -1.0096623e-09 -8.1704352 0 Loop time of 16.776 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16973517249 -8.17043516025 -8.17043516025 Force two-norm initial, final = 0.0877995 6.30528e-10 Force max component initial, final = 0.0859673 1.53084e-10 Final line search alpha, max atom move = 0.5 7.65421e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.735 | 15.735 | 15.735 | 0.0 | 93.79 Neigh | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.61 Comm | 0.31315 | 0.31315 | 0.31315 | 0.0 | 1.87 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 0.01 Other | | 0.6219 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 33 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 : 132101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132101 -8.1762812 -8.1762812 -11.458766 -0.54531274 0.38195314 -34.212937 -8.1762812 0 132200 -8.1770923 -8.1770923 0.16217866 2.8910935 -1.1119772 -1.2925803 -8.1770923 0 132300 -8.1771009 -8.1771009 0.05785567 0.016793877 0.33833504 -0.18156191 -8.1771009 0 132400 -8.1771011 -8.1771011 -0.12087037 -0.24596453 -0.11568534 -0.00096123993 -8.1771011 0 132500 -8.1771012 -8.1771012 0.0027361452 0.00343298 0.0038723109 0.00090314481 -8.1771012 0 132600 -8.1771012 -8.1771012 9.8733054e-05 8.1813147e-05 8.2418089e-05 0.00013196793 -8.1771012 0 132652 -8.1771012 -8.1771012 -3.5931437e-05 2.6753898e-05 8.5404433e-06 -0.00014308865 -8.1771012 0 Loop time of 8.9138 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 = -8.17628121579 -8.17710122727 -8.17710122727 Force two-norm initial, final = 0.0941082 3.93964e-07 Force max component initial, final = 0.0920684 3.85076e-07 Final line search alpha, max atom move = 1 3.85076e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2649 | 8.2649 | 8.2649 | 0.0 | 92.72 Neigh | 0.14192 | 0.14192 | 0.14192 | 0.0 | 1.59 Comm | 0.21868 | 0.21868 | 0.21868 | 0.0 | 2.45 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.01 Other | | 0.2869 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 41 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 : 132652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132652 -8.1833252 -8.1833252 -12.019654 -1.7404426 0.91529252 -35.233813 -8.1833252 0 132700 -8.1841679 -8.1841679 0.21241157 0.92573198 -1.4581085 1.1696112 -8.1841679 0 132800 -8.1842064 -8.1842064 -0.36334111 -0.52901804 -0.1264115 -0.4345938 -8.1842064 0 132900 -8.1842084 -8.1842084 -0.11407653 0.24447896 -0.22570394 -0.3610046 -8.1842084 0 133000 -8.1842095 -8.1842095 -0.091412895 -0.18741775 0.0078230567 -0.094643989 -8.1842095 0 133100 -8.1842107 -8.1842107 -0.0022516938 -0.037219657 -0.025828526 0.056293101 -8.1842107 0 133200 -8.1842107 -8.1842107 0.0016601519 -0.00073926478 0.00054012479 0.0051795958 -8.1842107 0 133300 -8.1842107 -8.1842107 0.0037200638 0.0035039859 0.0023582748 0.0052979307 -8.1842107 0 133400 -8.1842107 -8.1842107 2.9160614e-05 0.00070724794 -3.3149424e-05 -0.00058661667 -8.1842107 0 133404 -8.1842107 -8.1842107 -0.00010527499 0.00065199219 -0.00019245352 -0.00077536364 -8.1842107 0 Loop time of 11.9825 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18332520372 -8.18421071838 -8.18421071838 Force two-norm initial, final = 0.0970566 2.77695e-06 Force max component initial, final = 0.0947563 2.08538e-06 Final line search alpha, max atom move = 1 2.08538e-06 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 93.20 Neigh | 0.09516 | 0.09516 | 0.09516 | 0.0 | 0.79 Comm | 0.22894 | 0.22894 | 0.22894 | 0.0 | 1.91 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.01 Other | | 0.4884 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133404 -8.1904597 -8.1904597 -11.864539 -3.1848733 1.7706207 -34.179363 -8.1904597 0 133500 -8.1913008 -8.1913008 -0.024675536 -0.040062678 -0.048286771 0.01432284 -8.1913008 0 133600 -8.191304 -8.191304 0.063788796 0.017449915 0.0083275187 0.16558895 -8.191304 0 133700 -8.1913041 -8.1913041 0.00099078846 0.00086268047 0.00083634582 0.0012733391 -8.1913041 0 133800 -8.1913041 -8.1913041 -3.1428831e-05 0.00064556116 0.00042924744 -0.0011690951 -8.1913041 0 133812 -8.1913041 -8.1913041 -4.5991018e-05 -0.00014400908 2.7161603e-05 -2.1125583e-05 -8.1913041 0 Loop time of 6.5533 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19045971505 -8.191304057 -8.191304057 Force two-norm initial, final = 0.0945407 5.58011e-07 Force max component initial, final = 0.0918628 3.86781e-07 Final line search alpha, max atom move = 0.5 1.93391e-07 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9851 | 5.9851 | 5.9851 | 0.0 | 91.33 Neigh | 0.14138 | 0.14138 | 0.14138 | 0.0 | 2.16 Comm | 0.086063 | 0.086063 | 0.086063 | 0.0 | 1.31 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.01 Other | | 0.3398 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 133812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133812 -8.1970035 -8.1970035 -10.651824 -4.8633095 3.0417538 -30.133916 -8.1970035 0 133900 -8.1976478 -8.1976478 0.38553615 0.11178145 0.38545826 0.65936872 -8.1976478 0 134000 -8.1976555 -8.1976555 0.19161694 0.012414056 0.46982464 0.09261214 -8.1976555 0 134100 -8.1976584 -8.1976584 0.15938245 0.18317627 0.22445168 0.070519388 -8.1976584 0 134200 -8.1976621 -8.1976621 0.0010372216 -0.060252145 0.19726532 -0.13390151 -8.1976621 0 134300 -8.1976626 -8.1976626 0.0071012967 -0.023355556 0.032877214 0.011782232 -8.1976626 0 134400 -8.1976626 -8.1976626 -0.0068759805 -0.0047294865 -0.0070903195 -0.0088081355 -8.1976626 0 134500 -8.1976626 -8.1976626 0.0063370837 0.0098750475 0.0094562357 -0.00032003216 -8.1976626 0 134600 -8.1976626 -8.1976626 6.7959714e-05 0.00051875014 -6.5030598e-05 -0.0002498404 -8.1976626 0 134700 -8.1976626 -8.1976626 -0.00031158446 -0.00011729287 -0.00037732237 -0.00044013814 -8.1976626 0 134800 -8.1976626 -8.1976626 3.2275513e-05 0.00010084743 -8.3161438e-05 7.9140547e-05 -8.1976626 0 134869 -8.1976626 -8.1976626 -4.0360216e-10 -3.3047444e-07 -2.6183171e-07 5.9109534e-07 -8.1976626 0 Loop time of 16.8588 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19700347468 -8.19766259858 -8.19766259858 Force two-norm initial, final = 0.0843461 6.20702e-09 Force max component initial, final = 0.0809426 1.58792e-09 Final line search alpha, max atom move = 0.5 7.93962e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 94.75 Neigh | 0.095145 | 0.095145 | 0.095145 | 0.0 | 0.56 Comm | 0.25287 | 0.25287 | 0.25287 | 0.0 | 1.50 Output | 0.020735 | 0.020735 | 0.020735 | 0.0 | 0.12 Modify | 0.0023787 | 0.0023787 | 0.0023787 | 0.0 | 0.01 Other | | 0.5147 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 134869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134869 -8.2020533 -8.2020533 -8.0811885 -6.4899563 4.730496 -22.484105 -8.2020533 0 134900 -8.2023816 -8.2023816 -0.38758036 -1.0252817 -0.77978438 0.64232497 -8.2023816 0 135000 -8.2024168 -8.2024168 -0.016810271 -0.041055477 -0.034993918 0.025618582 -8.2024168 0 135100 -8.2024179 -8.2024179 -0.0083511818 -0.0038123365 -0.012278587 -0.0089626214 -8.2024179 0 135200 -8.202418 -8.202418 0.0011771738 0.0080551358 -0.013314081 0.0087904661 -8.202418 0 135242 -8.202418 -8.202418 0.00029400606 -0.00014363013 0.00027643955 0.00074920877 -8.202418 0 Loop time of 5.96356 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20205332968 -8.20241796882 -8.20241796882 Force two-norm initial, final = 0.0655464 2.31204e-06 Force max component initial, final = 0.0603648 2.01166e-06 Final line search alpha, max atom move = 1 2.01166e-06 Iterations, force evaluations = 373 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6408 | 5.6408 | 5.6408 | 0.0 | 94.59 Neigh | 0.074412 | 0.074412 | 0.074412 | 0.0 | 1.25 Comm | 0.071552 | 0.071552 | 0.071552 | 0.0 | 1.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.01 Other | | 0.1758 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 135242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135242 -8.2047931 -8.2047931 -4.3553268 -7.7809584 6.5854268 -11.870449 -8.2047931 0 135300 -8.2048862 -8.2048862 -0.084230151 -0.82570619 0.32529655 0.24771919 -8.2048862 0 135400 -8.2048931 -8.2048931 -0.37876682 -0.64528862 -0.031975117 -0.45903672 -8.2048931 0 135500 -8.204895 -8.204895 -0.023623398 0.031884417 0.17117775 -0.27393236 -8.204895 0 135600 -8.2048952 -8.2048952 0.00039087233 0.0038497299 -0.0010961694 -0.0015809435 -8.2048952 0 135700 -8.2048952 -8.2048952 -0.033168913 -0.058271922 -0.045807791 0.0045729746 -8.2048952 0 135800 -8.2048952 -8.2048952 0.00052380578 0.0017203922 -0.0023642611 0.0022152863 -8.2048952 0 135900 -8.2048952 -8.2048952 0.00072478854 0.0010932406 0.0010831511 -2.026055e-06 -8.2048952 0 136000 -8.2048952 -8.2048952 -0.00046049046 -0.00043210272 -0.00034587307 -0.0006034956 -8.2048952 0 136098 -8.2048952 -8.2048952 -6.2735994e-06 -7.3173331e-06 7.8803733e-06 -1.9383838e-05 -8.2048952 0 Loop time of 13.5422 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 = -8.20479311438 -8.20489524648 -8.20489524648 Force two-norm initial, final = 0.0426268 9.12981e-08 Force max component initial, final = 0.0318584 5.20261e-08 Final line search alpha, max atom move = 1 5.20261e-08 Iterations, force evaluations = 856 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 95.22 Neigh | 0.041996 | 0.041996 | 0.041996 | 0.0 | 0.31 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 1.29 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 0.01 Other | | 0.4294 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 136098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136098 -8.2049956 -8.2049956 -0.26227899 -8.4300666 8.0855917 -0.44236203 -8.2049956 0 136100 -8.205001 -8.205001 0.02658277 0.39845897 -0.38085663 0.062145968 -8.205001 0 136200 -8.2050012 -8.2050012 0.0096291957 0.0022494814 0.020158621 0.0064794847 -8.2050012 0 136300 -8.2050012 -8.2050012 -0.0013685287 -0.0080602392 0.0031450201 0.00080963295 -8.2050012 0 136400 -8.2050012 -8.2050012 -0.00037685811 -0.0014166824 0.00118364 -0.00089753198 -8.2050012 0 136500 -8.2050012 -8.2050012 -0.00070786787 -0.0014706906 -0.00018774314 -0.00046516986 -8.2050012 0 136561 -8.2050012 -8.2050012 -3.4293827e-05 -0.0001639753 1.776579e-05 4.3328025e-05 -8.2050012 0 Loop time of 7.4582 on 1 procs for 463 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 = -8.2049956259 -8.20500117305 -8.20500117305 Force two-norm initial, final = 0.0313678 4.58546e-07 Force max component initial, final = 0.022621 4.4011e-07 Final line search alpha, max atom move = 1 4.4011e-07 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9896 | 6.9896 | 6.9896 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098509 | 0.098509 | 0.098509 | 0.0 | 1.32 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.01 Other | | 0.3689 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 136561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136561 -8.2026942 -8.2026942 4.2127888 0.79975727 0.37834713 11.460262 -8.2026942 0 136600 -8.2027738 -8.2027738 -0.24721575 -0.11889894 0.54756731 -1.1703156 -8.2027738 0 136700 -8.2027776 -8.2027776 0.088695381 0.52157348 -0.072426445 -0.18306089 -8.2027776 0 136800 -8.2027782 -8.2027782 0.023612927 0.021609817 0.053166343 -0.0039373781 -8.2027782 0 136900 -8.2027782 -8.2027782 0.038346486 0.049877526 0.032132171 0.033029759 -8.2027782 0 137000 -8.2027783 -8.2027783 0.0062162817 -0.0077707886 0.0087003268 0.017719307 -8.2027783 0 137100 -8.2027783 -8.2027783 0.0003118127 0.00037003125 0.00019528932 0.00037011754 -8.2027783 0 137127 -8.2027783 -8.2027783 -0.00016403428 -0.00018911932 -9.8699801e-05 -0.00020428371 -8.2027783 0 Loop time of 8.98297 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 = -8.20269421538 -8.20277825157 -8.20277825157 Force two-norm initial, final = 0.0316517 8.89996e-07 Force max component initial, final = 0.0307518 5.48135e-07 Final line search alpha, max atom move = 1 5.48135e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2838 | 8.2838 | 8.2838 | 0.0 | 92.22 Neigh | 0.026936 | 0.026936 | 0.026936 | 0.0 | 0.30 Comm | 0.16359 | 0.16359 | 0.16359 | 0.0 | 1.82 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.5072 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 137127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137127 -8.2004819 -8.2004819 4.0919162 -7.4738543 8.1558226 11.59378 -8.2004819 0 137200 -8.2005663 -8.2005663 -0.28895947 0.28119531 -0.58983487 -0.55823886 -8.2005663 0 137300 -8.2005688 -8.2005688 -0.099516488 -0.084596049 -0.11385953 -0.10009388 -8.2005688 0 137400 -8.2005695 -8.2005695 -0.17659464 -0.26537672 -0.19676339 -0.067643813 -8.2005695 0 137500 -8.2005709 -8.2005709 -0.032093419 0.02006281 -0.11262769 -0.0037153823 -8.2005709 0 137600 -8.2005711 -8.2005711 -0.00088981961 -0.0013794883 0.00088347631 -0.0021734468 -8.2005711 0 137700 -8.2005711 -8.2005711 -2.8413923e-06 -4.6040839e-05 -1.211076e-05 4.9627422e-05 -8.2005711 0 137748 -8.2005711 -8.2005711 7.5133769e-06 9.250791e-06 1.1134487e-05 2.1548527e-06 -8.2005711 0 Loop time of 9.84416 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 = -8.20048190033 -8.20057105829 -8.20057105829 Force two-norm initial, final = 0.0435977 4.49618e-08 Force max component initial, final = 0.031115 2.98814e-08 Final line search alpha, max atom move = 1 2.98814e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4646 | 9.4646 | 9.4646 | 0.0 | 96.14 Neigh | 0.046032 | 0.046032 | 0.046032 | 0.0 | 0.47 Comm | 0.063731 | 0.063731 | 0.063731 | 0.0 | 0.65 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.22 Other | | 0.2479 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 137748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137748 -8.1972914 -8.1972914 6.0221924 -6.56536 7.9192073 16.71273 -8.1972914 0 137800 -8.1974583 -8.1974583 0.18015609 0.15031504 0.15801676 0.23213647 -8.1974583 0 137900 -8.1974646 -8.1974646 0.0085520347 0.0039451476 0.0042287245 0.017482232 -8.1974646 0 138000 -8.1974647 -8.1974647 -0.0047443313 0.0048802663 0.0031660699 -0.02227933 -8.1974647 0 138100 -8.1974647 -8.1974647 -5.725164e-05 -9.5139558e-05 -8.7771536e-05 1.1156175e-05 -8.1974647 0 138200 -8.1974647 -8.1974647 0.00010227927 0.000420584 -7.5846241e-05 -3.7899966e-05 -8.1974647 0 138300 -8.1974647 -8.1974647 1.5159905e-06 8.2436011e-06 -3.6089942e-06 -8.663527e-08 -8.1974647 0 138345 -8.1974647 -8.1974647 -1.2981376e-07 -1.7999196e-07 -9.4836396e-08 -1.1461292e-07 -8.1974647 0 Loop time of 9.49796 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 = -8.19729137629 -8.1974646581 -8.1974646581 Force two-norm initial, final = 0.0536609 1.32711e-09 Force max component initial, final = 0.0448601 4.83341e-10 Final line search alpha, max atom move = 1 4.83341e-10 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0709 | 9.0709 | 9.0709 | 0.0 | 95.50 Neigh | 0.0054491 | 0.0054491 | 0.0054491 | 0.0 | 0.06 Comm | 0.079581 | 0.079581 | 0.079581 | 0.0 | 0.84 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.23 Other | | 0.3202 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 138345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138345 -8.193938 -8.193938 6.5915501 -5.4807998 7.0708243 18.184626 -8.193938 0 138400 -8.1941314 -8.1941314 0.41163546 0.60314325 0.62827023 0.0034928795 -8.1941314 0 138500 -8.1941372 -8.1941372 -0.0055046377 -0.06742208 0.011301896 0.039606271 -8.1941372 0 138600 -8.1941376 -8.1941376 -0.026657159 -0.06104369 -0.070505952 0.051578165 -8.1941376 0 138700 -8.1941376 -8.1941376 -0.028163351 -0.034167585 -0.036539292 -0.013783176 -8.1941376 0 138800 -8.1941376 -8.1941376 0.0013034217 0.0018304535 0.0015135449 0.00056626679 -8.1941376 0 138900 -8.1941376 -8.1941376 -1.8790592e-05 -2.2414639e-05 -2.4972215e-05 -8.9849213e-06 -8.1941376 0 139000 -8.1941376 -8.1941376 1.2443327e-06 2.1166778e-06 1.6479181e-06 -3.1597804e-08 -8.1941376 0 139051 -8.1941376 -8.1941376 1.1230715e-09 5.6683667e-08 -5.1325226e-08 -1.9892265e-09 -8.1941376 0 Loop time of 11.2716 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19393801367 -8.19413758865 -8.19413758865 Force two-norm initial, final = 0.055521 1.46484e-09 Force max component initial, final = 0.0488222 3.20159e-10 Final line search alpha, max atom move = 0.5 1.6008e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.482 | 10.482 | 10.482 | 0.0 | 93.00 Neigh | 0.069286 | 0.069286 | 0.069286 | 0.0 | 0.61 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 1.07 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.01 Other | | 0.5976 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 139051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139051 -8.1908733 -8.1908733 6.1191658 -4.4545004 5.8421807 16.969817 -8.1908733 0 139100 -8.1910399 -8.1910399 0.036099508 -0.2482263 0.057429782 0.29909504 -8.1910399 0 139200 -8.1910459 -8.1910459 0.0068218949 0.00040085944 0.0077247449 0.01234008 -8.1910459 0 139300 -8.191046 -8.191046 -0.00074752539 -0.0011042143 -0.015301365 0.014163003 -8.191046 0 139400 -8.191046 -8.191046 -0.00012243273 -0.00011749498 -0.00018370083 -6.6102385e-05 -8.191046 0 139495 -8.191046 -8.191046 -1.1212892e-05 -1.0692181e-05 -7.0739597e-06 -1.5872534e-05 -8.191046 0 Loop time of 7.12506 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19087328411 -8.19104599117 -8.19104599117 Force two-norm initial, final = 0.0507091 7.16569e-08 Force max component initial, final = 0.0455724 4.26237e-08 Final line search alpha, max atom move = 1 4.26237e-08 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5569 | 6.5569 | 6.5569 | 0.0 | 92.03 Neigh | 0.091891 | 0.091891 | 0.091891 | 0.0 | 1.29 Comm | 0.074524 | 0.074524 | 0.074524 | 0.0 | 1.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.01 Other | | 0.4006 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139495 -8.1883385 -8.1883385 5.1354706 -3.3923609 4.5458961 14.252876 -8.1883385 0 139500 -8.1884107 -8.1884107 -14.368819 -19.144399 -9.2902257 -14.671834 -8.1884107 0 139600 -8.188459 -8.188459 0.0025665318 -0.31045653 0.12304924 0.19510688 -8.188459 0 139700 -8.1884602 -8.1884602 0.027969511 0.043644307 0.061153833 -0.020889606 -8.1884602 0 139800 -8.1884603 -8.1884603 0.030008389 0.076319779 0.0079717756 0.0057336115 -8.1884603 0 139900 -8.1884603 -8.1884603 0.051458185 0.026234588 0.064323433 0.063816534 -8.1884603 0 140000 -8.1884603 -8.1884603 -0.00013672379 8.6616075e-05 -0.0001092511 -0.00038753636 -8.1884603 0 140100 -8.1884603 -8.1884603 -2.6466169e-06 1.5459691e-06 -2.1022406e-05 1.1536587e-05 -8.1884603 0 140145 -8.1884603 -8.1884603 8.5501333e-06 5.8543825e-06 2.786636e-06 1.7009381e-05 -8.1884603 0 Loop time of 10.1393 on 1 procs for 650 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 = -8.18833853749 -8.18846031854 -8.18846031854 Force two-norm initial, final = 0.0420852 4.89609e-08 Force max component initial, final = 0.0382854 4.56883e-08 Final line search alpha, max atom move = 1 4.56883e-08 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7315 | 9.7315 | 9.7315 | 0.0 | 95.98 Neigh | 0.047657 | 0.047657 | 0.047657 | 0.0 | 0.47 Comm | 0.098068 | 0.098068 | 0.098068 | 0.0 | 0.97 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.01 Other | | 0.2604 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 140145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140145 -8.1864602 -8.1864602 3.8442814 -2.3763751 3.2487649 10.660454 -8.1864602 0 140200 -8.1865268 -8.1865268 -0.22263348 0.01310185 -0.3297349 -0.35126741 -8.1865268 0 140300 -8.1865287 -8.1865287 0.13273809 0.15672001 0.13465024 0.10684401 -8.1865287 0 140400 -8.1865288 -8.1865288 0.0023881515 0.022132454 -0.024289599 0.0093215993 -8.1865288 0 140500 -8.1865288 -8.1865288 0.0010629768 0.0014299378 0.0012834955 0.00047549728 -8.1865288 0 140600 -8.1865289 -8.1865289 0.0048099799 0.0058392955 0.0026555898 0.0059350543 -8.1865289 0 140668 -8.1865289 -8.1865289 -0.00019117324 -0.00021559255 -0.00013452925 -0.00022339792 -8.1865289 0 Loop time of 8.05015 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1864602233 -8.18652885133 -8.18652885133 Force two-norm initial, final = 0.0312707 1.06124e-06 Force max component initial, final = 0.0286417 6.00196e-07 Final line search alpha, max atom move = 1 6.00196e-07 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4609 | 7.4609 | 7.4609 | 0.0 | 92.68 Neigh | 0.023126 | 0.023126 | 0.023126 | 0.0 | 0.29 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 1.65 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.01 Other | | 0.4316 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 140668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140668 -8.1852981 -8.1852981 2.4040244 -1.4211041 1.9856075 6.6475697 -8.1852981 0 140700 -8.1853229 -8.1853229 -0.040368195 -0.14202703 -0.058798543 0.079720992 -8.1853229 0 140800 -8.1853247 -8.1853247 -0.033455944 0.086292448 -0.046265609 -0.14039467 -8.1853247 0 140900 -8.185325 -8.185325 0.077335881 0.057235524 0.036321133 0.13845099 -8.185325 0 141000 -8.1853251 -8.1853251 -0.023600564 -0.051341422 -0.020064068 0.00060379793 -8.1853251 0 141100 -8.1853252 -8.1853252 -6.3412378e-05 0.00010655728 -0.00048587497 0.00018908055 -8.1853252 0 141200 -8.1853252 -8.1853252 3.9362784e-05 8.9573083e-05 -9.1166175e-05 0.00011968144 -8.1853252 0 141300 -8.1853252 -8.1853252 1.0586764e-05 3.455368e-06 1.7548621e-05 1.0756303e-05 -8.1853252 0 141320 -8.1853252 -8.1853252 2.9933703e-06 1.5137979e-06 4.5484838e-06 2.9178292e-06 -8.1853252 0 Loop time of 10.3522 on 1 procs for 652 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 = -8.18529813659 -8.18532520324 -8.18532520324 Force two-norm initial, final = 0.0194385 1.7394e-08 Force max component initial, final = 0.0178631 1.22236e-08 Final line search alpha, max atom move = 1 1.22236e-08 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4879 | 9.4879 | 9.4879 | 0.0 | 91.65 Neigh | 0.040797 | 0.040797 | 0.040797 | 0.0 | 0.39 Comm | 0.27658 | 0.27658 | 0.27658 | 0.0 | 2.67 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.21 Other | | 0.5248 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 141320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141320 -8.1848781 -8.1848781 0.90289966 -0.51843531 0.75089754 2.4762367 -8.1848781 0 141400 -8.184882 -8.184882 -0.01817683 -0.016112438 -0.012236912 -0.026181141 -8.184882 0 141500 -8.184882 -8.184882 -0.0040122697 -0.0053166974 -0.014748682 0.0080285706 -8.184882 0 141600 -8.184882 -8.184882 -0.00066745459 -0.00064187083 0.00042885374 -0.0017893467 -8.184882 0 141680 -8.184882 -8.184882 2.4549209e-07 7.3077548e-05 -6.6080982e-05 -6.2600897e-06 -8.184882 0 Loop time of 5.69628 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18487814643 -8.18488203054 -8.18488203054 Force two-norm initial, final = 0.00724828 4.35281e-07 Force max component initial, final = 0.00665474 1.96401e-07 Final line search alpha, max atom move = 0.5 9.82004e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.601 | 5.601 | 5.601 | 0.0 | 98.33 Neigh | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.02 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 0.59 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.01 Other | | 0.05968 | | | 1.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 141680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141680 -8.1852066 -8.1852066 -0.6329985 0.33276757 -0.5195106 -1.7122525 -8.1852066 0 141700 -8.1852081 -8.1852081 -0.10438328 -0.16122285 -0.117127 -0.034799997 -8.1852081 0 141800 -8.1852083 -8.1852083 0.00054386917 -0.00092761278 -0.00037985079 0.0029390711 -8.1852083 0 141900 -8.1852083 -8.1852083 0.00050142662 0.001007765 0.00044164757 5.4867261e-05 -8.1852083 0 142000 -8.1852083 -8.1852083 -0.00016776794 -4.1943064e-05 -0.00020321436 -0.00025814639 -8.1852083 0 142038 -8.1852083 -8.1852083 1.4921832e-08 8.7927869e-06 -7.0269408e-06 -1.7210807e-06 -8.1852083 0 Loop time of 5.65043 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18520661714 -8.18520832888 -8.18520832888 Force two-norm initial, final = 0.00498406 4.06592e-08 Force max component initial, final = 0.00460176 2.36302e-08 Final line search alpha, max atom move = 0.5 1.18151e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.818 | 4.818 | 4.818 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19255 | 0.19255 | 0.19255 | 0.0 | 3.41 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.02117 | 0.02117 | 0.02117 | 0.0 | 0.37 Other | | 0.6186 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 142038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142038 -8.1862786 -8.1862786 -2.0725012 1.1789983 -1.6896004 -5.7069014 -8.1862786 0 142100 -8.1862972 -8.1862972 0.081363208 -0.25886083 0.01431649 0.48863396 -8.1862972 0 142200 -8.1862983 -8.1862983 0.026707208 0.05411203 0.11928984 -0.093280248 -8.1862983 0 142300 -8.1862986 -8.1862986 0.012438734 -0.0075797076 -0.0038446868 0.048740596 -8.1862986 0 142400 -8.1862988 -8.1862988 -0.015907353 -0.021661971 -0.023107239 -0.0029528494 -8.1862988 0 142500 -8.1862988 -8.1862988 0.00016873821 -0.00035999713 0.00053428539 0.00033192638 -8.1862988 0 142600 -8.1862988 -8.1862988 5.8619523e-05 2.7686185e-05 0.00010234395 4.582843e-05 -8.1862988 0 142700 -8.1862988 -8.1862988 -3.0906007e-07 -1.6999282e-07 -3.707035e-08 -7.2011704e-07 -8.1862988 0 142742 -8.1862988 -8.1862988 7.0663498e-09 2.6539709e-08 -1.8669426e-08 1.3328767e-08 -8.1862988 0 Loop time of 11.1429 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18627855998 -8.1862988356 -8.1862988356 Force two-norm initial, final = 0.0166393 2.17114e-10 Force max component initial, final = 0.0153371 7.13166e-11 Final line search alpha, max atom move = 0.5 3.56583e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 92.05 Neigh | 0.0026956 | 0.0026956 | 0.0026956 | 0.0 | 0.02 Comm | 0.24182 | 0.24182 | 0.24182 | 0.0 | 2.17 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.01 Other | | 0.64 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 142742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142742 -8.1880705 -8.1880705 -3.4431431 1.9760837 -2.8198991 -9.4856137 -8.1880705 0 142800 -8.1881264 -8.1881264 0.15844613 0.1289671 0.17287949 0.17349181 -8.1881264 0 142900 -8.1881275 -8.1881275 0.039579946 0.059065035 0.025815581 0.033859222 -8.1881275 0 143000 -8.1881276 -8.1881276 0.0047082368 0.03304803 -0.0010102772 -0.017913042 -8.1881276 0 143100 -8.1881276 -8.1881276 -0.0063817817 0.010246185 0.027810703 -0.057202233 -8.1881276 0 143200 -8.1881276 -8.1881276 0.00074304731 0.0024098269 0.004418207 -0.0045988919 -8.1881276 0 143300 -8.1881276 -8.1881276 1.2464413e-05 1.1954532e-05 1.386484e-05 1.1573867e-05 -8.1881276 0 143353 -8.1881276 -8.1881276 -3.8447335e-07 6.3093509e-07 4.8818953e-07 -2.2725447e-06 -8.1881276 0 Loop time of 9.66673 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 = -8.18807047407 -8.18812758882 -8.18812758882 Force two-norm initial, final = 0.0276756 7.60702e-09 Force max component initial, final = 0.0254899 6.10695e-09 Final line search alpha, max atom move = 1 6.10695e-09 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0871 | 9.0871 | 9.0871 | 0.0 | 94.00 Neigh | 0.0055399 | 0.0055399 | 0.0055399 | 0.0 | 0.06 Comm | 0.15752 | 0.15752 | 0.15752 | 0.0 | 1.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.22 Other | | 0.3947 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 8 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 : 143353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143353 -8.1905234 -8.1905234 -4.6530729 2.7857366 -3.9378716 -12.807084 -8.1905234 0 143400 -8.1906225 -8.1906225 -0.018654463 -0.31378161 0.24841256 0.0094056666 -8.1906225 0 143500 -8.1906268 -8.1906268 0.40615331 0.75020568 0.084629977 0.38362428 -8.1906268 0 143600 -8.1906283 -8.1906283 -0.080778524 -0.26132862 0.027405195 -0.0084121417 -8.1906283 0 143700 -8.190629 -8.190629 -0.027646 0.16987497 -0.14937439 -0.10343858 -8.190629 0 143800 -8.1906296 -8.1906296 -0.020343851 0.00010294288 -0.046321673 -0.014812824 -8.1906296 0 143900 -8.1906296 -8.1906296 0.016620847 0.011904475 0.0091974065 0.02876066 -8.1906296 0 144000 -8.1906296 -8.1906296 0.0021561715 0.008993026 5.4941864e-05 -0.0025794533 -8.1906296 0 144100 -8.1906296 -8.1906296 -0.00014668169 0.0075966178 0.002138137 -0.0101748 -8.1906296 0 144200 -8.1906296 -8.1906296 -0.00065313556 -0.0012805512 -0.00098720394 0.0003083485 -8.1906296 0 144275 -8.1906296 -8.1906296 -3.9573011e-05 0.00014142793 -3.629964e-05 -0.00022384732 -8.1906296 0 Loop time of 14.5958 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19052341636 -8.19062959442 -8.19062959442 Force two-norm initial, final = 0.0375272 7.26276e-07 Force max component initial, final = 0.0344102 6.01453e-07 Final line search alpha, max atom move = 1 6.01453e-07 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.511 | 13.511 | 13.511 | 0.0 | 92.57 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 0.19 Comm | 0.28725 | 0.28725 | 0.28725 | 0.0 | 1.97 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.038718 | 0.038718 | 0.038718 | 0.0 | 0.27 Other | | 0.7309 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 144275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144275 -8.193522 -8.193522 -5.5465773 3.6962679 -5.0321413 -15.303858 -8.193522 0 144300 -8.1936598 -8.1936598 -0.32478298 -0.59178662 0.45464139 -0.8372037 -8.1936598 0 144400 -8.1936731 -8.1936731 -0.21320135 -0.36389052 -0.5325603 0.25684676 -8.1936731 0 144500 -8.1936756 -8.1936756 -0.021148452 -0.13427456 0.1175942 -0.046764989 -8.1936756 0 144600 -8.1936765 -8.1936765 0.17297387 0.2122899 0.23409676 0.072534959 -8.1936765 0 144700 -8.1936773 -8.1936773 0.051970937 0.071439142 0.020690601 0.063783068 -8.1936773 0 144800 -8.1936773 -8.1936773 -0.015954248 -0.028224236 -0.019724166 8.5658314e-05 -8.1936773 0 144900 -8.1936773 -8.1936773 -0.0041843729 -0.0083070394 -0.0044620474 0.00021596795 -8.1936773 0 144978 -8.1936773 -8.1936773 0.00037860115 0.00086610055 -0.00027356026 0.00054326317 -8.1936773 0 Loop time of 11.1758 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19352204412 -8.19367726924 -8.19367726924 Force two-norm initial, final = 0.045312 3.01209e-06 Force max component initial, final = 0.04111 2.32577e-06 Final line search alpha, max atom move = 1 2.32577e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 92.85 Neigh | 0.026597 | 0.026597 | 0.026597 | 0.0 | 0.24 Comm | 0.16128 | 0.16128 | 0.16128 | 0.0 | 1.44 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.01 Other | | 0.6095 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144978 -8.1968455 -8.1968455 -6.0309993 4.6048705 -6.1124517 -16.585417 -8.1968455 0 145000 -8.1970116 -8.1970116 0.20843488 0.15180522 0.21477025 0.25872917 -8.1970116 0 145100 -8.1970311 -8.1970311 -0.25943041 -0.011440522 -0.34012514 -0.42672557 -8.1970311 0 145200 -8.1970315 -8.1970315 -0.0064123723 -0.019062727 -0.027889683 0.027715294 -8.1970315 0 145300 -8.1970316 -8.1970316 0.0081118963 -0.032790453 0.065249536 -0.0081233941 -8.1970316 0 145400 -8.1970317 -8.1970317 -0.037637434 -0.033291466 -0.066912685 -0.012708151 -8.1970317 0 145500 -8.1970317 -8.1970317 -0.0013764807 -0.0033479699 -0.0034719413 0.0026904691 -8.1970317 0 145600 -8.1970317 -8.1970317 0.00011292394 -0.0011081072 0.00036542131 0.0010814577 -8.1970317 0 145700 -8.1970317 -8.1970317 5.5133137e-05 4.5348097e-05 0.00019245092 -7.2399603e-05 -8.1970317 0 145748 -8.1970317 -8.1970317 -0.00013190835 -0.00017357167 -0.00025816097 3.6007591e-05 -8.1970317 0 Loop time of 12.1826 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19684547757 -8.19703169381 -8.19703169381 Force two-norm initial, final = 0.0500429 8.78143e-07 Force max component initial, final = 0.0445417 6.93195e-07 Final line search alpha, max atom move = 1 6.93195e-07 Iterations, force evaluations = 770 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 95.32 Neigh | 0.026555 | 0.026555 | 0.026555 | 0.0 | 0.22 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.07 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.18 Other | | 0.3905 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145748 -8.2001031 -8.2001031 -5.7498054 5.6314058 -6.9881708 -15.892651 -8.2001031 0 145800 -8.2002723 -8.2002723 0.15219901 -0.087876813 -0.30513205 0.8496059 -8.2002723 0 145900 -8.2002772 -8.2002772 -0.038540743 -0.023773133 -0.035701606 -0.05614749 -8.2002772 0 146000 -8.2002773 -8.2002773 -0.056225763 -0.075352165 -0.04780908 -0.045516044 -8.2002773 0 146100 -8.2002773 -8.2002773 -0.0039896139 -0.006509493 -0.006328885 0.00086953628 -8.2002773 0 146200 -8.2002773 -8.2002773 -0.0069746666 -0.0051008737 -0.0073361767 -0.0084869494 -8.2002773 0 146300 -8.2002773 -8.2002773 5.1237613e-09 6.6998408e-07 4.6130535e-06 -5.2676663e-06 -8.2002773 0 146335 -8.2002773 -8.2002773 -7.9470636e-06 -6.0824021e-05 4.6348103e-06 3.234802e-05 -8.2002773 0 Loop time of 9.27816 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20010310766 -8.20027731638 -8.20027731638 Force two-norm initial, final = 0.0499299 1.85509e-07 Force max component initial, final = 0.0426701 1.63235e-07 Final line search alpha, max atom move = 1 1.63235e-07 Iterations, force evaluations = 587 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8835 | 8.8835 | 8.8835 | 0.0 | 95.75 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 0.28 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 1.29 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.01 Other | | 0.2479 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 146335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146335 -8.2026706 -8.2026706 -4.3850211 6.6732193 -7.5463933 -12.281889 -8.2026706 0 146400 -8.2027748 -8.2027748 -0.62202476 -0.89853456 0.12370843 -1.0912482 -8.2027748 0 146500 -8.2027771 -8.2027771 0.023854058 0.046330799 -0.035974405 0.06120578 -8.2027771 0 146600 -8.2027771 -8.2027771 -0.0057960168 -0.000815302 -0.034276693 0.017703945 -8.2027771 0 146700 -8.2027772 -8.2027772 -0.0071602845 -0.0014118666 -0.0039159005 -0.016153086 -8.2027772 0 146800 -8.2027772 -8.2027772 -0.0042096294 -0.0034979283 -0.0024045822 -0.0067263779 -8.2027772 0 146900 -8.2027772 -8.2027772 -0.0012923988 -0.00080198 -0.0011057462 -0.0019694701 -8.2027772 0 146997 -8.2027772 -8.2027772 -2.4398658e-05 0.00014220769 6.7501363e-05 -0.00028290502 -8.2027772 0 Loop time of 10.516 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 = -8.20267063744 -8.20277716535 -8.20277716535 Force two-norm initial, final = 0.043287 9.19467e-07 Force max component initial, final = 0.0329676 7.59431e-07 Final line search alpha, max atom move = 1 7.59431e-07 Iterations, force evaluations = 662 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7408 | 9.7408 | 9.7408 | 0.0 | 92.63 Neigh | 0.063747 | 0.063747 | 0.063747 | 0.0 | 0.61 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 1.20 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.017735 | 0.017735 | 0.017735 | 0.0 | 0.17 Other | | 0.5668 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 146997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146997 -8.2037175 -8.2037175 -1.6356641 7.537258 -7.5752039 -4.8690463 -8.2037175 0 147000 -8.203723 -8.203723 -0.013298609 -0.89415048 1.1842638 -0.33000919 -8.203723 0 147100 -8.2037376 -8.2037376 -0.085385217 0.056659213 -0.060773934 -0.25204093 -8.2037376 0 147200 -8.2037381 -8.2037381 -0.075131757 -0.053778868 -0.16176055 -0.0098558555 -8.2037381 0 147300 -8.2037381 -8.2037381 -0.030950598 -0.050374008 -0.033373842 -0.0091039427 -8.2037381 0 147400 -8.2037381 -8.2037381 0.0034160455 0.0024017938 -0.0030269084 0.010873251 -8.2037381 0 147500 -8.2037381 -8.2037381 -0.0008028395 -0.0057457117 -0.0042092544 0.0075464476 -8.2037381 0 147600 -8.2037381 -8.2037381 -0.0062478304 -0.012830355 -0.0069003897 0.00098725371 -8.2037381 0 147700 -8.2037381 -8.2037381 6.4270988e-05 -9.8959886e-05 0.0015164662 -0.0012246934 -8.2037381 0 147800 -8.2037381 -8.2037381 0.0011959816 0.00048953974 0.0016708182 0.0014275868 -8.2037381 0 147900 -8.2037381 -8.2037381 2.5538658e-05 -8.6831157e-05 1.3322245e-05 0.00015012489 -8.2037381 0 148000 -8.2037381 -8.2037381 -9.872889e-06 -1.0750338e-05 -1.3635638e-05 -5.2326913e-06 -8.2037381 0 148054 -8.2037381 -8.2037381 4.6179801e-11 8.4293874e-10 -3.4731051e-09 2.7687058e-09 -8.2037381 0 Loop time of 16.756 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20371747604 -8.20373814452 -8.20373814452 Force two-norm initial, final = 0.0316571 2.06433e-09 Force max component initial, final = 0.0203301 4.75715e-10 Final line search alpha, max atom move = 0.5 2.37857e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.731 | 15.731 | 15.731 | 0.0 | 93.88 Neigh | 0.0026376 | 0.0026376 | 0.0026376 | 0.0 | 0.02 Comm | 0.23014 | 0.23014 | 0.23014 | 0.0 | 1.37 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.01 Other | | 0.7894 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 148054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148054 -8.2024464 -8.2024464 2.4424036 7.8855582 -6.9370686 6.3787213 -8.2024464 0 148100 -8.2024752 -8.2024752 -0.099688817 -0.48658041 0.49850129 -0.31098734 -8.2024752 0 148200 -8.202476 -8.202476 -0.011059366 -0.0077427199 0.004112917 -0.029548296 -8.202476 0 148300 -8.202476 -8.202476 0.0095234328 0.011201923 0.003009838 0.014358537 -8.202476 0 148400 -8.202476 -8.202476 -0.0023609723 -0.00065651312 -0.0021661175 -0.0042602863 -8.202476 0 148500 -8.202476 -8.202476 0.00029083935 0.00037229566 0.00039890294 0.00010131946 -8.202476 0 148600 -8.202476 -8.202476 6.0983023e-07 1.2152313e-06 8.5573348e-07 -2.4147404e-07 -8.202476 0 148700 -8.202476 -8.202476 1.8954552e-08 7.2439122e-08 -1.381773e-08 -1.7577358e-09 -8.202476 0 148702 -8.202476 -8.202476 7.1388143e-08 6.6573012e-08 7.6698543e-09 1.3992156e-07 -8.202476 0 Loop time of 10.2696 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20244642106 -8.20247603212 -8.20247603212 Force two-norm initial, final = 0.0332049 4.17011e-10 Force max component initial, final = 0.0211616 3.75484e-10 Final line search alpha, max atom move = 1 3.75484e-10 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3887 | 9.3887 | 9.3887 | 0.0 | 91.42 Neigh | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.01 Comm | 0.14193 | 0.14193 | 0.14193 | 0.0 | 1.38 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.038017 | 0.038017 | 0.038017 | 0.0 | 0.37 Other | | 0.6994 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 148702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148702 -8.1985704 -8.1985704 7.2104482 7.4947242 -5.6170708 19.753691 -8.1985704 0 148800 -8.1988058 -8.1988058 -0.23772408 -0.62719137 -0.2541807 0.16819983 -8.1988058 0 148900 -8.1988066 -8.1988066 -0.11200746 -0.14172189 -0.092153535 -0.10214695 -8.1988066 0 149000 -8.1988066 -8.1988066 -1.2799107e-06 2.0943234e-05 0.00079721334 -0.00082199631 -8.1988066 0 149077 -8.1988066 -8.1988066 0.00014293329 0.00037984215 5.4475524e-05 -5.5177953e-06 -8.1988066 0 Loop time of 6.01454 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19857043088 -8.1988065723 -8.1988065723 Force two-norm initial, final = 0.0598982 1.08963e-06 Force max component initial, final = 0.0530157 1.01962e-06 Final line search alpha, max atom move = 1 1.01962e-06 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5648 | 5.5648 | 5.5648 | 0.0 | 92.52 Neigh | 0.073483 | 0.073483 | 0.073483 | 0.0 | 1.22 Comm | 0.076113 | 0.076113 | 0.076113 | 0.0 | 1.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.02124 | 0.02124 | 0.02124 | 0.0 | 0.35 Other | | 0.2787 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 149077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149077 -8.192616 -8.192616 11.465361 6.3369618 -3.9593838 32.018506 -8.192616 0 149100 -8.1931445 -8.1931445 1.7987147 0.23331903 -0.64987399 5.8126991 -8.1931445 0 149200 -8.1931936 -8.1931936 0.48519015 0.53487776 0.41741442 0.50327826 -8.1931936 0 149300 -8.1931956 -8.1931956 -9.8878011e-05 0.00084305623 0.00028436789 -0.0014240581 -8.1931956 0 149347 -8.1931956 -8.1931956 3.4276431e-06 0.00012417925 -3.5842338e-05 -7.8053984e-05 -8.1931956 0 Loop time of 4.37242 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19261604394 -8.19319562822 -8.19319562822 Force two-norm initial, final = 0.0903666 5.80471e-07 Force max component initial, final = 0.0859555 3.33516e-07 Final line search alpha, max atom move = 1 3.33516e-07 Iterations, force evaluations = 270 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1018 | 4.1018 | 4.1018 | 0.0 | 93.81 Neigh | 0.093946 | 0.093946 | 0.093946 | 0.0 | 2.15 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 0.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.01 Other | | 0.1651 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 149347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149347 -8.1856072 -8.1856072 14.167197 4.573446 -2.4252721 40.353418 -8.1856072 0 149400 -8.1864604 -8.1864604 0.20076301 0.24483103 0.19654214 0.16091587 -8.1864604 0 149500 -8.1864795 -8.1864795 -0.64362053 -0.5907 -0.57817151 -0.76199008 -8.1864795 0 149600 -8.1864804 -8.1864804 0.026557568 0.046570442 -0.026027262 0.059129525 -8.1864804 0 149700 -8.1864805 -8.1864805 0.032515857 0.19541217 0.072138489 -0.17000309 -8.1864805 0 149800 -8.1864806 -8.1864806 -0.0078247234 -0.0042399721 -0.02725232 0.0080181221 -8.1864806 0 149900 -8.1864807 -8.1864807 -0.0078509753 -0.0075567622 -0.0036318498 -0.012364314 -8.1864807 0 150000 -8.1864807 -8.1864807 -0.0019548544 0.0022074111 0.0007787768 -0.008850751 -8.1864807 0 150098 -8.1864807 -8.1864807 -5.4222881e-05 -8.9460803e-05 -1.8222319e-06 -7.1385608e-05 -8.1864807 0 Loop time of 12.0208 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 = -8.18560720584 -8.18648066114 -8.18648066114 Force two-norm initial, final = 0.11189 3.31818e-07 Force max component initial, final = 0.108377 2.40418e-07 Final line search alpha, max atom move = 1 2.40418e-07 Iterations, force evaluations = 751 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 93.37 Neigh | 0.14334 | 0.14334 | 0.14334 | 0.0 | 1.19 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 1.09 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 0.01 Other | | 0.5207 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 31 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 : 150098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150098 -8.1784659 -8.1784659 15.143049 2.71078 -1.266561 43.984928 -8.1784659 0 150100 -8.1785256 -8.1785256 -0.32832217 2.0535713 2.6097231 -5.6482609 -8.1785256 0 150200 -8.1794634 -8.1794634 -0.1676936 0.10328707 -0.19844949 -0.40791837 -8.1794634 0 150300 -8.1794669 -8.1794669 -0.07087539 -0.26804837 -0.15604799 0.21147018 -8.1794669 0 150400 -8.179467 -8.179467 0.064527484 -0.0071717705 0.10804091 0.092713311 -8.179467 0 150500 -8.1794671 -8.1794671 0.083401111 0.05457364 0.10601592 0.089613774 -8.1794671 0 150600 -8.1794672 -8.1794672 0.062465036 0.04472092 0.064049567 0.078624621 -8.1794672 0 150700 -8.1794672 -8.1794672 0.0059525138 0.0090025133 0.0031330095 0.0057220187 -8.1794672 0 150800 -8.1794672 -8.1794672 5.5346816e-06 -2.4739419e-05 -0.00033346093 0.0003748044 -8.1794672 0 150900 -8.1794672 -8.1794672 -1.5281573e-05 3.0851512e-05 -1.9144751e-05 -5.755148e-05 -8.1794672 0 151000 -8.1794672 -8.1794672 -1.4240286e-05 5.9313273e-05 -4.3644526e-05 -5.8389604e-05 -8.1794672 0 151100 -8.1794672 -8.1794672 -6.316006e-06 -3.5156026e-06 -1.4174375e-06 -1.4014978e-05 -8.1794672 0 151200 -8.1794672 -8.1794672 -1.4403066e-07 -2.1175178e-07 -4.9416454e-07 2.7382433e-07 -8.1794672 0 151250 -8.1794672 -8.1794672 -1.614717e-07 -1.6449311e-07 -9.6098196e-08 -2.2382381e-07 -8.1794672 0 Loop time of 18.3785 on 1 procs for 1152 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17846591738 -8.17946720406 -8.17946720406 Force two-norm initial, final = 0.121252 9.05926e-10 Force max component initial, final = 0.118195 6.01402e-10 Final line search alpha, max atom move = 1 6.01402e-10 Iterations, force evaluations = 1152 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.239 | 17.239 | 17.239 | 0.0 | 93.80 Neigh | 0.097798 | 0.097798 | 0.097798 | 0.0 | 0.53 Comm | 0.29595 | 0.29595 | 0.29595 | 0.0 | 1.61 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.01 Other | | 0.7425 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 151250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151250 -8.1717519 -8.1717519 14.725679 0.99436466 -0.5074397 43.690111 -8.1717519 0 151300 -8.1726924 -8.1726924 0.57849507 0.31219464 0.4959117 0.92737886 -8.1726924 0 151400 -8.1727218 -8.1727218 0.087566932 0.062333875 0.0068331504 0.19353377 -8.1727218 0 151500 -8.172722 -8.172722 0.061818231 0.049731365 0.013892949 0.12183038 -8.172722 0 151600 -8.1727222 -8.1727222 0.08259969 0.070407867 0.049161209 0.12822999 -8.1727222 0 151700 -8.1727226 -8.1727226 0.02511996 -0.0077589923 0.031153495 0.051965376 -8.1727226 0 151800 -8.1727226 -8.1727226 -0.0025646533 -0.0018220726 -0.003399849 -0.0024720382 -8.1727226 0 151900 -8.1727226 -8.1727226 0.00010088128 0.000187344 6.1802631e-05 5.3497214e-05 -8.1727226 0 151956 -8.1727226 -8.1727226 2.8835235e-08 3.3058867e-07 -3.3389961e-07 8.9816641e-08 -8.1727226 0 Loop time of 11.2627 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17175192442 -8.17272255501 -8.17272255501 Force two-norm initial, final = 0.120193 5.80515e-08 Force max component initial, final = 0.117473 1.23738e-08 Final line search alpha, max atom move = 0.5 6.18692e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9439 | 9.9439 | 9.9439 | 0.0 | 88.29 Neigh | 0.058196 | 0.058196 | 0.058196 | 0.0 | 0.52 Comm | 0.29605 | 0.29605 | 0.29605 | 0.0 | 2.63 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.19 Other | | 0.9425 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 151956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151956 -8.1657262 -8.1657262 13.520161 -0.25782057 -0.059572005 40.877877 -8.1657262 0 152000 -8.1665246 -8.1665246 0.74566027 0.67565293 1.5163673 0.044960579 -8.1665246 0 152100 -8.1665696 -8.1665696 -0.022095867 -0.12178996 0.098592853 -0.043090493 -8.1665696 0 152200 -8.1665706 -8.1665706 -0.026409615 -0.11072197 -0.091728547 0.12322167 -8.1665706 0 152300 -8.166571 -8.166571 -0.044688857 -0.17851899 0.052770451 -0.0083180319 -8.166571 0 152400 -8.1665712 -8.1665712 0.019541344 0.015074471 0.045519635 -0.0019700751 -8.1665712 0 152500 -8.1665712 -8.1665712 0.0011759562 -0.0015397722 -0.0050899602 0.010157601 -8.1665712 0 152600 -8.1665712 -8.1665712 -0.00059972931 -0.00041728701 -0.00067223342 -0.00070966752 -8.1665712 0 152630 -8.1665712 -8.1665712 -0.00011053486 -0.00029029752 -0.00022725567 0.00018594859 -8.1665712 0 Loop time of 10.8326 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16572622339 -8.1665712103 -8.1665712103 Force two-norm initial, final = 0.112413 1.11776e-06 Force max component initial, final = 0.10998 7.81576e-07 Final line search alpha, max atom move = 1 7.81576e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6907 | 9.6907 | 9.6907 | 0.0 | 89.46 Neigh | 0.059694 | 0.059694 | 0.059694 | 0.0 | 0.55 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 1.14 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.038146 | 0.038146 | 0.038146 | 0.0 | 0.35 Other | | 0.9199 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 152630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152630 -8.1604745 -8.1604745 11.990595 -0.97395118 0.17977627 36.76596 -8.1604745 0 152700 -8.161147 -8.161147 -0.87976815 -1.3997254 -0.8376407 -0.40193836 -8.161147 0 152800 -8.1611589 -8.1611589 0.281005 0.15082265 0.60886066 0.08333169 -8.1611589 0 152900 -8.1611593 -8.1611593 -0.007694035 -0.00045042022 0.056852023 -0.079483708 -8.1611593 0 153000 -8.1611594 -8.1611594 0.025381023 0.0099561792 0.00079970122 0.065387187 -8.1611594 0 153100 -8.1611594 -8.1611594 0.019293441 -0.0070410279 -0.00013059214 0.065051943 -8.1611594 0 153200 -8.1611594 -8.1611594 0.0052630286 -0.0079461852 -0.01050252 0.034237791 -8.1611594 0 153300 -8.1611594 -8.1611594 -0.00011509576 -0.0018426819 -0.0023822139 0.0038796084 -8.1611594 0 153400 -8.1611594 -8.1611594 -0.0011141761 -0.0010513356 -0.0042053249 0.0019141321 -8.1611594 0 153493 -8.1611594 -8.1611594 1.7944144e-06 8.5749345e-05 -5.4570431e-05 -2.5795671e-05 -8.1611594 0 Loop time of 13.7655 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16047452425 -8.16115942991 -8.16115942991 Force two-norm initial, final = 0.101129 3.49299e-07 Force max component initial, final = 0.0989763 2.30989e-07 Final line search alpha, max atom move = 1 2.30989e-07 Iterations, force evaluations = 863 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 91.86 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 0.12 Comm | 0.24486 | 0.24486 | 0.24486 | 0.0 | 1.78 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.042692 | 0.042692 | 0.042692 | 0.0 | 0.31 Other | | 0.8168 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 153493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153493 -8.1560035 -8.1560035 10.330892 -1.331647 0.29119259 32.033129 -8.1560035 0 153500 -8.1563512 -8.1563512 0.4258464 -0.73681716 -0.46605609 2.4804124 -8.1563512 0 153600 -8.156527 -8.156527 -0.07675041 -0.13648058 0.12784983 -0.22162048 -8.156527 0 153700 -8.1565275 -8.1565275 -0.0066352585 0.0040480463 0.0057728879 -0.02972671 -8.1565275 0 153800 -8.1565276 -8.1565276 0.0053547654 0.0099457569 0.010853884 -0.0047353448 -8.1565276 0 153900 -8.1565276 -8.1565276 0.00025473048 -0.001137884 0.00072635045 0.001175725 -8.1565276 0 154000 -8.1565276 -8.1565276 0.000227591 0.00013124231 0.00011579824 0.00043573247 -8.1565276 0 154007 -8.1565276 -8.1565276 0.00011246499 0.00024663797 -7.8842543e-05 0.00016959956 -8.1565276 0 Loop time of 8.17975 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 = -8.15600350158 -8.15652758104 -8.15652758104 Force two-norm initial, final = 0.0881521 1.03575e-06 Force max component initial, final = 0.0862833 6.64707e-07 Final line search alpha, max atom move = 1 6.64707e-07 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4766 | 7.4766 | 7.4766 | 0.0 | 91.40 Neigh | 0.049961 | 0.049961 | 0.049961 | 0.0 | 0.61 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 1.24 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.26 Other | | 0.5304 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 154007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154007 -8.1522819 -8.1522819 8.6729065 -1.4253554 0.32754023 27.116535 -8.1522819 0 154100 -8.1526608 -8.1526608 0.00070900654 -0.053056008 -0.021294856 0.076477883 -8.1526608 0 154200 -8.1526618 -8.1526618 -0.012044458 0.027746602 -0.045730106 -0.01814987 -8.1526618 0 154300 -8.1526619 -8.1526619 0.023699035 0.040836092 -0.001398827 0.03165984 -8.1526619 0 154400 -8.1526619 -8.1526619 -0.0021921822 -0.003422438 -0.0011403666 -0.0020137421 -8.1526619 0 154500 -8.1526619 -8.1526619 7.0312608e-05 0.0004211911 -0.00046002539 0.00024977212 -8.1526619 0 154600 -8.1526619 -8.1526619 1.0516064e-05 1.0475819e-05 6.0705645e-06 1.5001809e-05 -8.1526619 0 154676 -8.1526619 -8.1526619 -8.4391098e-07 -5.0172308e-06 4.1935478e-06 -1.7080499e-06 -8.1526619 0 Loop time of 10.6586 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15228189373 -8.15266192135 -8.15266192135 Force two-norm initial, final = 0.0746591 1.90061e-08 Force max component initial, final = 0.0730768 1.35275e-08 Final line search alpha, max atom move = 1 1.35275e-08 Iterations, force evaluations = 669 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 94.73 Neigh | 0.054529 | 0.054529 | 0.054529 | 0.0 | 0.51 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 1.16 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.01 Other | | 0.3812 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 154676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154676 -8.1492656 -8.1492656 7.0804757 -1.3325925 0.32228341 22.251736 -8.1492656 0 154700 -8.1494996 -8.1494996 -0.22947431 -0.41440914 -0.24960874 -0.024405056 -8.1494996 0 154800 -8.149521 -8.149521 -0.23648553 -0.33610993 -0.16979209 -0.20355458 -8.149521 0 154900 -8.1495219 -8.1495219 -0.056575653 0.043880862 -0.061596684 -0.15201114 -8.1495219 0 155000 -8.1495229 -8.1495229 -0.15302139 -0.1952113 -0.089509251 -0.17434363 -8.1495229 0 155100 -8.149525 -8.149525 -0.02990414 -0.10663513 0.012251477 0.0046712273 -8.149525 0 155200 -8.1495251 -8.1495251 -0.00068983255 0.0095338424 -0.0052826075 -0.0063207326 -8.1495251 0 155300 -8.1495251 -8.1495251 0.0008089084 -0.0025954912 0.00055262248 0.0044695939 -8.1495251 0 155400 -8.1495251 -8.1495251 1.9154793e-05 -0.0010757136 -0.00069606147 0.0018292395 -8.1495251 0 155447 -8.1495251 -8.1495251 -1.2571796e-05 -9.0210632e-06 2.8017974e-06 -3.1496121e-05 -8.1495251 0 Loop time of 12.2098 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 = -8.14926560291 -8.14952513895 -8.14952513895 Force two-norm initial, final = 0.0612898 1.13741e-07 Force max component initial, final = 0.0599928 8.49174e-08 Final line search alpha, max atom move = 1 8.49174e-08 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 94.19 Neigh | 0.044928 | 0.044928 | 0.044928 | 0.0 | 0.37 Comm | 0.18846 | 0.18846 | 0.18846 | 0.0 | 1.54 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.022106 | 0.022106 | 0.022106 | 0.0 | 0.18 Other | | 0.4537 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 155447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155447 -8.1469091 -8.1469091 5.549142 -1.1415666 0.28942787 17.499565 -8.1469091 0 155500 -8.1470687 -8.1470687 -0.079326045 -0.3748385 -0.28432844 0.42118881 -8.1470687 0 155600 -8.1470723 -8.1470723 0.04756027 0.027928361 0.05359742 0.06115503 -8.1470723 0 155700 -8.1470723 -8.1470723 -0.0017874435 -0.0059082892 -0.0057701283 0.0063160871 -8.1470723 0 155800 -8.1470723 -8.1470723 2.1281982e-05 0.00019425872 -0.00060400776 0.00047359498 -8.1470723 0 155882 -8.1470723 -8.1470723 -0.00013012091 -7.389592e-05 -0.00011111497 -0.00020535184 -8.1470723 0 Loop time of 6.9169 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14690913405 -8.14707234394 -8.14707234394 Force two-norm initial, final = 0.0482197 7.33758e-07 Force max component initial, final = 0.047198 5.5386e-07 Final line search alpha, max atom move = 1 5.5386e-07 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4303 | 6.4303 | 6.4303 | 0.0 | 92.96 Neigh | 0.069447 | 0.069447 | 0.069447 | 0.0 | 1.00 Comm | 0.16737 | 0.16737 | 0.16737 | 0.0 | 2.42 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.017253 | 0.017253 | 0.017253 | 0.0 | 0.25 Other | | 0.2324 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 155882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155882 -8.1451669 -8.1451669 4.0680286 -0.9445996 0.22909958 12.919586 -8.1451669 0 155900 -8.1452432 -8.1452432 0.23577745 0.15957561 -0.095769815 0.64352657 -8.1452432 0 156000 -8.1452552 -8.1452552 -0.29416983 -0.60279616 -0.35017316 0.070459841 -8.1452552 0 156100 -8.1452566 -8.1452566 0.013623703 0.041818087 -0.088704254 0.087757277 -8.1452566 0 156200 -8.1452572 -8.1452572 0.013222374 0.051393372 0.16128628 -0.17301253 -8.1452572 0 156300 -8.1452576 -8.1452576 -0.093214388 -0.08443445 -0.12285273 -0.072355985 -8.1452576 0 156400 -8.1452576 -8.1452576 -0.0054520887 -0.0082210641 -0.0034283918 -0.0047068103 -8.1452576 0 156500 -8.1452576 -8.1452576 -0.00028454574 -0.00052666508 -0.00035702983 3.0057702e-05 -8.1452576 0 156598 -8.1452576 -8.1452576 1.6438517e-06 9.3679889e-06 -1.485725e-05 1.0420816e-05 -8.1452576 0 Loop time of 11.2915 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14516689512 -8.14525764349 -8.14525764349 Force two-norm initial, final = 0.0356224 3.03236e-07 Force max component initial, final = 0.0348558 7.65763e-08 Final line search alpha, max atom move = 0.5 3.82881e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.766 | 10.766 | 10.766 | 0.0 | 95.34 Neigh | 0.025868 | 0.025868 | 0.025868 | 0.0 | 0.23 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 1.10 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.19 Other | | 0.3531 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 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 : 156598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156598 -8.1440066 -8.1440066 2.6463298 -0.72320131 0.16808916 8.4941014 -8.1440066 0 156600 -8.1440089 -8.1440089 -0.00010985358 0.50989129 0.47836659 -0.98858743 -8.1440089 0 156700 -8.1440464 -8.1440464 -0.10744838 -0.17294197 0.14662617 -0.29602935 -8.1440464 0 156800 -8.1440467 -8.1440467 0.0012819898 -0.016650653 -0.0011697032 0.021666326 -8.1440467 0 156900 -8.1440469 -8.1440469 0.00018944716 -0.0040035526 -0.012169201 0.016741095 -8.1440469 0 157000 -8.1440469 -8.1440469 -0.00057024623 -0.0015395004 -0.0028708118 0.0026995735 -8.1440469 0 157100 -8.1440469 -8.1440469 -4.1295848e-05 -0.0001722942 2.2629062e-05 2.5777588e-05 -8.1440469 0 157184 -8.1440469 -8.1440469 -7.1274869e-05 -2.6278752e-05 -0.00022975817 4.2212318e-05 -8.1440469 0 Loop time of 9.23422 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14400660656 -8.14404692164 -8.14404692164 Force two-norm initial, final = 0.0234501 6.36728e-07 Force max component initial, final = 0.0229214 6.20089e-07 Final line search alpha, max atom move = 1 6.20089e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.75 | 8.75 | 8.75 | 0.0 | 94.76 Neigh | 0.025662 | 0.025662 | 0.025662 | 0.0 | 0.28 Comm | 0.20082 | 0.20082 | 0.20082 | 0.0 | 2.17 Output | 0.016476 | 0.016476 | 0.016476 | 0.0 | 0.18 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.01 Other | | 0.24 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 157184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157184 -8.1434047 -8.1434047 1.3869487 -0.36085042 0.12318106 4.3985155 -8.1434047 0 157200 -8.1434139 -8.1434139 -0.24998479 -0.65861554 0.040004089 -0.13134292 -8.1434139 0 157300 -8.1434157 -8.1434157 0.00010924603 -0.0067901535 0.0021937948 0.0049240968 -8.1434157 0 157400 -8.1434157 -8.1434157 0.0028827923 0.01384312 -0.010371615 0.0051768722 -8.1434157 0 157500 -8.1434157 -8.1434157 0.00014836309 0.00024759754 -0.00012008276 0.0003175745 -8.1434157 0 157539 -8.1434157 -8.1434157 -8.6691971e-08 -2.1233476e-07 -1.3031173e-07 8.2570571e-08 -8.1434157 0 Loop time of 5.6297 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14340465823 -8.14341566671 -8.14341566671 Force two-norm initial, final = 0.0121426 4.76303e-08 Force max component initial, final = 0.0118712 9.84586e-09 Final line search alpha, max atom move = 0.5 4.92293e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2963 | 5.2963 | 5.2963 | 0.0 | 94.08 Neigh | 0.023062 | 0.023062 | 0.023062 | 0.0 | 0.41 Comm | 0.049778 | 0.049778 | 0.049778 | 0.0 | 0.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.01 Other | | 0.2597 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 157539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157539 -8.1433537 -8.1433537 0.1353316 -0.067083056 0.049978236 0.42309962 -8.1433537 0 157600 -8.1433538 -8.1433538 -0.0031755729 -0.002337801 -0.0035380639 -0.0036508539 -8.1433538 0 157700 -8.1433538 -8.1433538 -1.6630987e-05 -0.00067390903 0.00034403618 0.00027997989 -8.1433538 0 157800 -8.1433538 -8.1433538 1.2665963e-05 1.222734e-05 1.3667436e-05 1.2103113e-05 -8.1433538 0 157838 -8.1433538 -8.1433538 -3.0410641e-07 -2.1473582e-07 -3.4796733e-07 -3.4961608e-07 -8.1433538 0 Loop time of 4.70931 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14335369014 -8.14335379387 -8.14335379387 Force two-norm initial, final = 0.00118544 1.56953e-09 Force max component initial, final = 0.001142 9.43661e-10 Final line search alpha, max atom move = 1 9.43661e-10 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6448 | 4.6448 | 4.6448 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010771 | 0.010771 | 0.010771 | 0.0 | 0.23 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Other | | 0.05301 | | | 1.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 157838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157838 -8.1438542 -8.1438542 -1.0928976 0.19685273 -0.030011696 -3.4455337 -8.1438542 0 157900 -8.1438611 -8.1438611 0.032193745 -0.3098365 0.2556316 0.15078614 -8.1438611 0 158000 -8.1438612 -8.1438612 -0.011717684 -0.022975287 -0.015718717 0.0035409503 -8.1438612 0 158100 -8.1438612 -8.1438612 -0.00013553887 4.2316209e-05 -0.00043368472 -1.5248107e-05 -8.1438612 0 158153 -8.1438612 -8.1438612 -7.9471556e-06 -0.00040656446 0.00037897438 3.7486093e-06 -8.1438612 0 Loop time of 4.98763 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14385419734 -8.14386121215 -8.14386121215 Force two-norm initial, final = 0.00949313 1.50373e-06 Force max component initial, final = 0.00930003 1.09731e-06 Final line search alpha, max atom move = 1 1.09731e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8409 | 4.8409 | 4.8409 | 0.0 | 97.06 Neigh | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.03 Comm | 0.032003 | 0.032003 | 0.032003 | 0.0 | 0.64 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.01 Other | | 0.1126 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 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 : 158153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158153 -8.1449141 -8.1449141 -2.2529166 0.52055156 -0.073848924 -7.2054525 -8.1449141 0 158200 -8.1449439 -8.1449439 -0.0049529077 0.92624004 -0.16464152 -0.77645724 -8.1449439 0 158300 -8.1449454 -8.1449454 0.0011003094 -0.015192593 0.0010511565 0.017442365 -8.1449454 0 158400 -8.1449454 -8.1449454 0.00018084853 0.0011767666 -3.3068411e-05 -0.00060115264 -8.1449454 0 158500 -8.1449454 -8.1449454 -3.708746e-05 -0.00020156937 -5.5182622e-05 0.00014548961 -8.1449454 0 158502 -8.1449454 -8.1449454 2.5970818e-05 4.367503e-05 4.3013106e-05 -8.7756831e-06 -8.1449454 0 Loop time of 5.55674 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 = -8.14491411416 -8.14494537199 -8.14494537199 Force two-norm initial, final = 0.0198711 1.97725e-07 Force max component initial, final = 0.0194474 1.17861e-07 Final line search alpha, max atom move = 1 1.17861e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0515 | 5.0515 | 5.0515 | 0.0 | 90.91 Neigh | 0.043635 | 0.043635 | 0.043635 | 0.0 | 0.79 Comm | 0.15205 | 0.15205 | 0.15205 | 0.0 | 2.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.3086 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 158502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158502 -8.1465548 -8.1465548 -3.4755119 0.74585339 -0.14909359 -11.023296 -8.1465548 0 158600 -8.1466287 -8.1466287 -0.27766801 -0.26666795 -0.2203182 -0.34601789 -8.1466287 0 158700 -8.1466288 -8.1466288 0.0040247382 -0.029115824 0.012318644 0.028871394 -8.1466288 0 158800 -8.1466288 -8.1466288 0.0026822929 0.0052378395 0.0040176227 -0.0012085836 -8.1466288 0 158900 -8.1466288 -8.1466288 -0.00043388538 -0.00041919592 -0.0015521389 0.00066967867 -8.1466288 0 159000 -8.1466288 -8.1466288 -0.00066595749 -0.0013791321 -0.0014695171 0.00085077669 -8.1466288 0 159022 -8.1466288 -8.1466288 -0.00053808017 -0.00052036264 0.00010550779 -0.0011993857 -8.1466288 0 Loop time of 8.24569 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 = -8.14655483381 -8.14662880411 -8.14662880411 Force two-norm initial, final = 0.0303831 3.63841e-06 Force max component initial, final = 0.0297476 3.23665e-06 Final line search alpha, max atom move = 1 3.23665e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4395 | 7.4395 | 7.4395 | 0.0 | 90.22 Neigh | 0.0040591 | 0.0040591 | 0.0040591 | 0.0 | 0.05 Comm | 0.18281 | 0.18281 | 0.18281 | 0.0 | 2.22 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.26 Other | | 0.5975 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 159022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159022 -8.1488068 -8.1488068 -4.6694075 0.91357461 -0.20109361 -14.720704 -8.1488068 0 159100 -8.148938 -8.148938 -0.33856446 -0.68635222 -0.28245452 -0.046886632 -8.148938 0 159200 -8.1489401 -8.1489401 -0.046602224 0.15475027 -0.12267353 -0.17188341 -8.1489401 0 159300 -8.1489407 -8.1489407 0.19557618 0.2100976 0.14649445 0.2301365 -8.1489407 0 159400 -8.1489413 -8.1489413 0.086783573 0.32387567 0.074891903 -0.13841686 -8.1489413 0 159500 -8.1489415 -8.1489415 -0.010665969 -0.024853597 -0.016476075 0.0093317647 -8.1489415 0 159600 -8.1489415 -8.1489415 0.0043971111 0.0061806021 0.0094424109 -0.0024316795 -8.1489415 0 159700 -8.1489415 -8.1489415 -0.0029937298 -0.0025779488 -0.0065464143 0.00014317384 -8.1489415 0 159800 -8.1489415 -8.1489415 -0.00020380457 0.00048261964 4.3594653e-05 -0.001137628 -8.1489415 0 159826 -8.1489415 -8.1489415 2.7572447e-05 0.00023836755 9.7897451e-05 -0.00025354766 -8.1489415 0 Loop time of 12.7391 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 = -8.14880683489 -8.14894145836 -8.14894145836 Force two-norm initial, final = 0.040561 1.01154e-06 Force max component initial, final = 0.0397172 6.84077e-07 Final line search alpha, max atom move = 1 6.84077e-07 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 95.66 Neigh | 0.006829 | 0.006829 | 0.006829 | 0.0 | 0.05 Comm | 0.23007 | 0.23007 | 0.23007 | 0.0 | 1.81 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.01 Other | | 0.3145 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 159826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159826 -8.1517066 -8.1517066 -5.842696 1.0783988 -0.23087906 -18.375608 -8.1517066 0 159900 -8.1519176 -8.1519176 -0.14343182 0.075467551 0.078522121 -0.58428514 -8.1519176 0 160000 -8.1519198 -8.1519198 -0.090909115 -0.19933369 -0.078709748 0.0053160919 -8.1519198 0 160100 -8.1519203 -8.1519203 0.10658739 0.21078403 0.17087194 -0.061893816 -8.1519203 0 160200 -8.1519208 -8.1519208 -0.012523103 -0.014366344 -0.012818869 -0.010384094 -8.1519208 0 160300 -8.1519209 -8.1519209 0.0028763981 0.006189291 0.0026066335 -0.00016673032 -8.1519209 0 160400 -8.1519209 -8.1519209 -0.0018243026 -0.00071964367 -0.0010337328 -0.0037195314 -8.1519209 0 160500 -8.1519209 -8.1519209 -0.00027622605 0.00015119816 -0.00081960031 -0.000160276 -8.1519209 0 160537 -8.1519209 -8.1519209 2.0163763e-07 -2.4434402e-06 3.9240517e-06 -8.7569853e-07 -8.1519209 0 Loop time of 11.2694 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15170662337 -8.15192090491 -8.15192090491 Force two-norm initial, final = 0.0506208 4.70515e-07 Force max component initial, final = 0.0495644 1.18125e-07 Final line search alpha, max atom move = 0.5 5.90624e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 96.17 Neigh | 0.0053828 | 0.0053828 | 0.0053828 | 0.0 | 0.05 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.96 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 0.01 Other | | 0.3162 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 160537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160537 -8.1552972 -8.1552972 -7.0441012 1.1319431 -0.25118152 -22.013065 -8.1552972 0 160600 -8.1556003 -8.1556003 -0.86082185 -1.2891869 -0.57966967 -0.71360893 -8.1556003 0 160700 -8.1556092 -8.1556092 -0.35586707 -0.12893345 -0.573289 -0.36537876 -8.1556092 0 160800 -8.1556101 -8.1556101 0.16897626 0.15840696 0.092777306 0.2557445 -8.1556101 0 160900 -8.1556107 -8.1556107 0.08360067 -0.0021518861 0.1806797 0.072274194 -8.1556107 0 161000 -8.1556108 -8.1556108 0.038793222 0.03728356 0.041105527 0.037990579 -8.1556108 0 161100 -8.1556109 -8.1556109 0.020958385 0.01760267 0.017071612 0.028200873 -8.1556109 0 161200 -8.1556109 -8.1556109 0.011989976 0.01722367 0.013140868 0.0056053882 -8.1556109 0 161300 -8.1556109 -8.1556109 0.0032353567 0.0035041682 -0.0027252478 0.0089271498 -8.1556109 0 161400 -8.1556109 -8.1556109 0.0010445648 0.0018065618 0.00091355557 0.00041357712 -8.1556109 0 161500 -8.1556109 -8.1556109 4.2157804e-05 4.2295306e-05 0.00018411979 -9.9941684e-05 -8.1556109 0 161600 -8.1556109 -8.1556109 3.7786408e-07 -2.9441915e-07 5.8627218e-07 8.4173919e-07 -8.1556109 0 Loop time of 16.8547 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15529716892 -8.15561089789 -8.15561089789 Force two-norm initial, final = 0.0606146 3.53944e-09 Force max component initial, final = 0.0593547 2.2696e-09 Final line search alpha, max atom move = 0.5 1.1348e-09 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.702 | 15.702 | 15.702 | 0.0 | 93.16 Neigh | 0.067828 | 0.067828 | 0.067828 | 0.0 | 0.40 Comm | 0.31258 | 0.31258 | 0.31258 | 0.0 | 1.85 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.022671 | 0.022671 | 0.022671 | 0.0 | 0.13 Other | | 0.7497 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 161600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161600 -8.1596233 -8.1596233 -8.2631962 1.0465279 -0.25136973 -25.584747 -8.1596233 0 161700 -8.1600446 -8.1600446 -0.64229491 -1.4484499 -0.27339647 -0.20503838 -8.1600446 0 161800 -8.1600508 -8.1600508 -0.03513406 -0.23690583 0.023655876 0.10784777 -8.1600508 0 161900 -8.1600531 -8.1600531 -0.0040967775 -0.067460682 0.28642282 -0.23125247 -8.1600531 0 162000 -8.1600545 -8.1600545 -0.29070872 -0.46683772 -0.10584303 -0.29944541 -8.1600545 0 162100 -8.1600548 -8.1600548 0.013461654 0.037076574 0.021645932 -0.018337543 -8.1600548 0 162200 -8.1600548 -8.1600548 0.00074957914 0.0018276215 -0.0012565862 0.0016777021 -8.1600548 0 162300 -8.1600548 -8.1600548 -0.00070922243 -0.0011637139 -0.00028031871 -0.00068363463 -8.1600548 0 162316 -8.1600548 -8.1600548 -3.2216596e-06 -9.0232739e-06 1.2079902e-05 -1.2721607e-05 -8.1600548 0 Loop time of 11.4357 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15962334057 -8.1600548306 -8.1600548306 Force two-norm initial, final = 0.0704111 5.60434e-07 Force max component initial, final = 0.0689561 1.13844e-07 Final line search alpha, max atom move = 0.5 5.69222e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 96.01 Neigh | 0.090906 | 0.090906 | 0.090906 | 0.0 | 0.79 Comm | 0.088538 | 0.088538 | 0.088538 | 0.0 | 0.77 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.01 Other | | 0.2755 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 162316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162316 -8.1647121 -8.1647121 -9.4203775 0.80207564 -0.17744403 -28.885764 -8.1647121 0 162400 -8.165265 -8.165265 -0.99649957 -1.2467432 -1.2276917 -0.51506385 -8.165265 0 162500 -8.1652729 -8.1652729 -0.0059204163 0.2635021 -0.11114092 -0.17012243 -8.1652729 0 162600 -8.1652732 -8.1652732 0.098038012 0.15424707 -0.0024481661 0.14231513 -8.1652732 0 162700 -8.1652734 -8.1652734 -0.12137427 -0.027477209 -0.11328568 -0.22335993 -8.1652734 0 162800 -8.1652735 -8.1652735 0.0048326016 -0.012556026 -0.00093343262 0.027987263 -8.1652735 0 162900 -8.1652735 -8.1652735 0.00027979956 0.00076731196 0.0012978636 -0.0012257768 -8.1652735 0 163000 -8.1652735 -8.1652735 -1.4186941e-05 -2.2579891e-05 -2.1384918e-05 1.4039843e-06 -8.1652735 0 163018 -8.1652735 -8.1652735 4.4125127e-06 6.8102524e-06 5.4566379e-06 9.7064776e-07 -8.1652735 0 Loop time of 11.2187 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 = -8.16471207726 -8.16527346573 -8.16527346573 Force two-norm initial, final = 0.0794611 3.10983e-08 Force max component initial, final = 0.077815 1.83347e-08 Final line search alpha, max atom move = 1 1.83347e-08 Iterations, force evaluations = 702 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 94.47 Neigh | 0.098594 | 0.098594 | 0.098594 | 0.0 | 0.88 Comm | 0.20193 | 0.20193 | 0.20193 | 0.0 | 1.80 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.19 Other | | 0.2978 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163018 -8.1705487 -8.1705487 -10.478794 0.32852796 -0.01590985 -31.749002 -8.1705487 0 163100 -8.171209 -8.171209 -1.1023639 -0.80793814 0.4931926 -2.9923462 -8.171209 0 163200 -8.171237 -8.171237 0.22262674 0.92402914 -0.74740958 0.49126067 -8.171237 0 163300 -8.1712399 -8.1712399 -0.1073729 -0.38330443 0.060815332 0.00037040844 -8.1712399 0 163400 -8.1712407 -8.1712407 0.032576526 0.00060403619 -0.0284165 0.12554204 -8.1712407 0 163500 -8.1712408 -8.1712408 0.0057797028 -0.00092496307 -0.030061931 0.048326002 -8.1712408 0 163600 -8.1712408 -8.1712408 -0.0025995458 -0.0045223055 -0.023690487 0.020414155 -8.1712408 0 163700 -8.1712408 -8.1712408 -0.0098519153 -0.014580823 -0.030592388 0.015617465 -8.1712408 0 163800 -8.1712408 -8.1712408 0.00047236353 -0.0015764457 -0.0028971001 0.0058906363 -8.1712408 0 163900 -8.1712408 -8.1712408 0.00040856748 0.00031950619 0.00036356951 0.00054262673 -8.1712408 0 164000 -8.1712408 -8.1712408 2.5790685e-05 5.582587e-05 4.7155826e-05 -2.5609642e-05 -8.1712408 0 164073 -8.1712408 -8.1712408 -4.7876793e-07 -1.6434481e-07 -1.1180066e-07 -1.1601583e-06 -8.1712408 0 Loop time of 16.7724 on 1 procs for 1055 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 = -8.17054867612 -8.17124083406 -8.17124083406 Force two-norm initial, final = 0.0873125 5.89002e-09 Force max component initial, final = 0.0854816 3.12372e-09 Final line search alpha, max atom move = 0.5 1.56186e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 91.17 Neigh | 0.0989 | 0.0989 | 0.0989 | 0.0 | 0.59 Comm | 0.35378 | 0.35378 | 0.35378 | 0.0 | 2.11 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.018609 | 0.018609 | 0.018609 | 0.0 | 0.11 Other | | 1.01 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164073 -8.1770391 -8.1770391 -11.333669 -0.4854257 0.28926164 -33.804842 -8.1770391 0 164100 -8.1777715 -8.1777715 1.0263072 3.8178625 -1.2270296 0.4880886 -8.1777715 0 164200 -8.1778376 -8.1778376 -0.15965395 -0.26827852 -0.15544374 -0.055239582 -8.1778376 0 164300 -8.1778381 -8.1778381 -0.089935914 -0.13596224 -0.053293221 -0.080552279 -8.1778381 0 164400 -8.1778384 -8.1778384 -0.082217567 -0.10677752 -0.083482132 -0.056393046 -8.1778384 0 164500 -8.1778391 -8.1778391 0.0028998643 0.016141892 -0.072050413 0.064608114 -8.1778391 0 164600 -8.1778391 -8.1778391 0.00060913679 0.0025098791 -0.0037114192 0.0030289504 -8.1778391 0 164700 -8.1778391 -8.1778391 8.4699992e-05 0.00014434585 2.9742635e-05 8.001149e-05 -8.1778391 0 164779 -8.1778391 -8.1778391 -3.937011e-07 -4.3366311e-07 -4.5260128e-07 -2.948389e-07 -8.1778391 0 Loop time of 11.3237 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17703908022 -8.17783912755 -8.17783912755 Force two-norm initial, final = 0.0929824 4.02993e-08 Force max component initial, final = 0.0909631 6.9629e-09 Final line search alpha, max atom move = 0.5 3.48145e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 91.43 Neigh | 0.13985 | 0.13985 | 0.13985 | 0.0 | 1.24 Comm | 0.25225 | 0.25225 | 0.25225 | 0.0 | 2.23 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.16 Other | | 0.5605 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 164779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164779 -8.1839439 -8.1839439 -11.761437 -1.6563873 0.81987204 -34.447795 -8.1839439 0 164800 -8.1846837 -8.1846837 3.7846257 -1.5504661 4.7589274 8.1454157 -8.1846837 0 164900 -8.1847744 -8.1847744 1.903155 0.50840705 1.5663485 3.6347093 -8.1847744 0 165000 -8.1847839 -8.1847839 -0.10058372 -0.40333748 -0.072220709 0.17380702 -8.1847839 0 165100 -8.1847871 -8.1847871 0.025501671 -0.018255921 -0.22570791 0.32046884 -8.1847871 0 165200 -8.1847887 -8.1847887 -0.073964818 -0.13568296 6.6180439e-05 -0.086277674 -8.1847887 0 165300 -8.1847887 -8.1847887 -0.019118853 -0.03594176 -0.016457946 -0.0049568529 -8.1847887 0 165400 -8.1847887 -8.1847887 0.00188317 0.0089856094 0.0021008551 -0.0054369545 -8.1847887 0 165500 -8.1847887 -8.1847887 -4.2015831e-05 -3.0793204e-06 4.7011276e-06 -0.0001276693 -8.1847887 0 165600 -8.1847887 -8.1847887 2.1729543e-06 2.8296044e-07 -3.2768922e-08 6.2686712e-06 -8.1847887 0 165700 -8.1847887 -8.1847887 -3.0763355e-06 -7.9605294e-07 -5.1800554e-07 -7.9149481e-06 -8.1847887 0 165762 -8.1847887 -8.1847887 -8.4077103e-08 -5.2880989e-07 -6.0219835e-07 8.7877693e-07 -8.1847887 0 Loop time of 15.6726 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 = -8.18394386408 -8.1847887321 -8.1847887321 Force two-norm initial, final = 0.0948826 3.2623e-09 Force max component initial, final = 0.0926362 2.36337e-09 Final line search alpha, max atom move = 1 2.36337e-09 Iterations, force evaluations = 983 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.546 | 14.546 | 14.546 | 0.0 | 92.81 Neigh | 0.15903 | 0.15903 | 0.15903 | 0.0 | 1.01 Comm | 0.24224 | 0.24224 | 0.24224 | 0.0 | 1.55 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.01 Other | | 0.7227 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 165762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165762 -8.1908037 -8.1908037 -11.398715 -3.0554848 1.6784546 -32.819114 -8.1908037 0 165800 -8.1915179 -8.1915179 0.9188055 1.1950884 0.54166719 1.0196609 -8.1915179 0 165900 -8.1915787 -8.1915787 -0.0015090594 0.0004583248 0.18359482 -0.18858032 -8.1915787 0 166000 -8.1915789 -8.1915789 0.00061764438 -0.031334114 0.015218278 0.017968769 -8.1915789 0 166100 -8.191579 -8.191579 0.001091858 -0.0064075571 0.012674426 -0.0029912945 -8.191579 0 166200 -8.191579 -8.191579 -0.0016676938 -0.0019221238 -0.0014226396 -0.0016583181 -8.191579 0 166209 -8.191579 -8.191579 -5.2008651e-05 -0.00050862608 -0.00053913513 0.00089173525 -8.191579 0 Loop time of 7.23872 on 1 procs for 447 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19080372635 -8.19157896326 -8.19157896326 Force two-norm initial, final = 0.090777 3.1292e-06 Force max component initial, final = 0.0882027 2.39681e-06 Final line search alpha, max atom move = 1 2.39681e-06 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5773 | 6.5773 | 6.5773 | 0.0 | 90.86 Neigh | 0.17927 | 0.17927 | 0.17927 | 0.0 | 2.48 Comm | 0.15704 | 0.15704 | 0.15704 | 0.0 | 2.17 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.01 Other | | 0.324 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 166209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166209 -8.1968844 -8.1968844 -9.902174 -4.6467576 2.9485401 -28.008305 -8.1968844 0 166300 -8.1974426 -8.1974426 -0.093131527 -0.046765742 -0.12795158 -0.10467726 -8.1974426 0 166400 -8.1974476 -8.1974476 0.01922041 0.14174556 -0.10087818 0.016793849 -8.1974476 0 166500 -8.1974482 -8.1974482 0.010737629 0.016150841 -0.11568373 0.13174578 -8.1974482 0 166600 -8.1974492 -8.1974492 -0.19224511 -0.34039571 0.066997554 -0.30333716 -8.1974492 0 166700 -8.1974493 -8.1974493 -0.0079873706 0.038540297 0.0022984328 -0.064800841 -8.1974493 0 166800 -8.1974493 -8.1974493 -0.0044827127 -0.0061102748 -0.0073818001 4.3936829e-05 -8.1974493 0 166900 -8.1974493 -8.1974493 -0.00050829861 -0.0030297793 0.0032693948 -0.0017645113 -8.1974493 0 167000 -8.1974493 -8.1974493 0.0002871196 -0.00010967344 0.0002687742 0.00070225804 -8.1974493 0 167100 -8.1974493 -8.1974493 -3.1535815e-05 3.1213292e-05 -2.4180499e-05 -0.00010164024 -8.1974493 0 167101 -8.1974493 -8.1974493 0.00012829888 0.00018696643 0.00018146547 1.646474e-05 -8.1974493 0 Loop time of 14.2654 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19688436518 -8.19744933051 -8.19744933051 Force two-norm initial, final = 0.0784842 7.02006e-07 Force max component initial, final = 0.0752315 5.01951e-07 Final line search alpha, max atom move = 1 5.01951e-07 Iterations, force evaluations = 892 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 94.55 Neigh | 0.040817 | 0.040817 | 0.040817 | 0.0 | 0.29 Comm | 0.19405 | 0.19405 | 0.19405 | 0.0 | 1.36 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.01 Other | | 0.541 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 167101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167101 -8.2012727 -8.2012727 -7.0311513 -6.1342512 4.5984865 -19.557689 -8.2012727 0 167200 -8.2015431 -8.2015431 -0.33473803 0.15635627 -0.6443336 -0.51623676 -8.2015431 0 167300 -8.2015447 -8.2015447 -0.10963317 -0.20131697 -0.015175068 -0.11240748 -8.2015447 0 167400 -8.2015451 -8.2015451 -0.14746038 -0.036331705 -0.26308675 -0.14296268 -8.2015451 0 167500 -8.2015455 -8.2015455 -0.016832817 -0.03816996 0.039491024 -0.051819516 -8.2015455 0 167600 -8.2015455 -8.2015455 -0.001505589 -0.0019015518 -0.0032831929 0.00066797775 -8.2015455 0 167700 -8.2015455 -8.2015455 -0.00012582421 1.753897e-05 -0.00021573412 -0.00017927749 -8.2015455 0 167727 -8.2015455 -8.2015455 3.3307068e-05 3.2325261e-05 7.5084724e-06 6.008747e-05 -8.2015455 0 Loop time of 9.96963 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20127270247 -8.20154546974 -8.20154546974 Force two-norm initial, final = 0.0576445 2.31379e-07 Force max component initial, final = 0.052509 1.61338e-07 Final line search alpha, max atom move = 1 1.61338e-07 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1249 | 9.1249 | 9.1249 | 0.0 | 91.53 Neigh | 0.13026 | 0.13026 | 0.13026 | 0.0 | 1.31 Comm | 0.26024 | 0.26024 | 0.26024 | 0.0 | 2.61 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.01 Other | | 0.4527 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 167727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167727 -8.203246 -8.203246 -3.1473751 -7.2979413 6.3278135 -8.4719974 -8.203246 0 167800 -8.2032984 -8.2032984 0.013248801 0.013811623 0.023144748 0.0027900331 -8.2032984 0 167900 -8.2032985 -8.2032985 0.030380837 0.034730795 0.032640374 0.023771342 -8.2032985 0 168000 -8.2032986 -8.2032986 0.022128491 -0.0014180452 0.060969556 0.0068339624 -8.2032986 0 168100 -8.2032986 -8.2032986 0.013342272 0.0084228012 0.010149199 0.021454816 -8.2032986 0 168200 -8.2032987 -8.2032987 0.0042759307 0.0012853571 0.0076232579 0.0039191771 -8.2032987 0 168300 -8.2032987 -8.2032987 0.0018394991 -0.0021215369 0.011399265 -0.0037592306 -8.2032987 0 168400 -8.2032987 -8.2032987 0.0032412439 3.1356392e-05 0.0070901905 0.0026021847 -8.2032987 0 168500 -8.2032987 -8.2032987 3.649059e-05 0.0040319679 0.00051473687 -0.004437233 -8.2032987 0 168600 -8.2032987 -8.2032987 -0.00010752259 -3.4675602e-05 -0.00022988241 -5.8009751e-05 -8.2032987 0 168700 -8.2032987 -8.2032987 -1.2819884e-06 -1.3807011e-05 -4.4854069e-05 5.4815115e-05 -8.2032987 0 168726 -8.2032987 -8.2032987 -4.2585281e-08 -5.0668217e-06 5.1104339e-06 -1.7136802e-07 -8.2032987 0 Loop time of 15.7445 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 = -8.20324599528 -8.20329866891 -8.20329866891 Force two-norm initial, final = 0.034878 2.64426e-08 Force max component initial, final = 0.022739 1.37119e-08 Final line search alpha, max atom move = 1 1.37119e-08 Iterations, force evaluations = 999 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.988 | 14.988 | 14.988 | 0.0 | 95.19 Neigh | 0.024331 | 0.024331 | 0.024331 | 0.0 | 0.15 Comm | 0.14678 | 0.14678 | 0.14678 | 0.0 | 0.93 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.14 Other | | 0.5628 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 168726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168726 -8.2027511 -8.2027511 0.88892808 -7.7819033 7.606868 2.8418196 -8.2027511 0 168800 -8.202761 -8.202761 -0.0374959 0.0062802125 -0.032765887 -0.086002026 -8.202761 0 168900 -8.202761 -8.202761 -0.00027493585 0.0059262417 -0.0030140736 -0.0037369756 -8.202761 0 169000 -8.202761 -8.202761 1.1055215e-07 0.00016538684 -0.00013255289 -3.2502295e-05 -8.202761 0 169062 -8.202761 -8.202761 4.6889499e-08 -1.826896e-05 2.1573164e-05 -3.1635353e-06 -8.202761 0 Loop time of 5.33011 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.2027510535 -8.20276104494 -8.20276104494 Force two-norm initial, final = 0.0302344 9.27075e-08 Force max component initial, final = 0.0208841 5.78848e-08 Final line search alpha, max atom move = 1 5.78848e-08 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0189 | 5.0189 | 5.0189 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073342 | 0.073342 | 0.073342 | 0.0 | 1.38 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.021226 | 0.021226 | 0.021226 | 0.0 | 0.40 Other | | 0.2166 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 169062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169062 -8.2000017 -8.2000017 5.0698227 0.98566123 0.35639543 13.867411 -8.2000017 0 169100 -8.2001175 -8.2001175 -0.071900784 -0.062562637 -0.0756206 -0.077519116 -8.2001175 0 169200 -8.2001214 -8.2001214 -0.12733704 -0.24643441 -0.089051329 -0.046525379 -8.2001214 0 169300 -8.2001219 -8.2001219 -0.091651792 -0.0091315959 -0.15064552 -0.11517827 -8.2001219 0 169400 -8.2001221 -8.2001221 -0.015614834 0.0081157392 -0.051759504 -0.0032007371 -8.2001221 0 169500 -8.2001221 -8.2001221 -0.006839528 -0.015568704 -0.015533693 0.010583814 -8.2001221 0 169600 -8.2001221 -8.2001221 -0.00059790557 0.002172925 -0.0030046549 -0.00096198676 -8.2001221 0 169700 -8.2001221 -8.2001221 5.6364858e-05 3.3368393e-05 0.0013510177 -0.0012152915 -8.2001221 0 169768 -8.2001221 -8.2001221 -1.9483795e-06 -3.4883188e-06 -2.0369845e-07 -2.1531213e-06 -8.2001221 0 Loop time of 11.2521 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2000017226 -8.200122125 -8.200122125 Force two-norm initial, final = 0.0382887 2.23676e-07 Force max component initial, final = 0.0372169 4.23361e-08 Final line search alpha, max atom move = 0.5 2.11681e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 94.81 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 0.22 Comm | 0.16495 | 0.16495 | 0.16495 | 0.0 | 1.47 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 0.3924 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 169768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169768 -8.1972946 -8.1972946 5.0668799 -6.7385172 7.4531461 14.486011 -8.1972946 0 169800 -8.1974112 -8.1974112 -0.35328183 -0.82862041 -1.0404289 0.80920378 -8.1974112 0 169900 -8.1974236 -8.1974236 0.19612117 -0.17046148 0.61457422 0.14425077 -8.1974236 0 170000 -8.1974266 -8.1974266 -0.21610678 -0.41656301 -0.34232426 0.11056693 -8.1974266 0 170100 -8.197427 -8.197427 -0.054015293 0.015871975 -0.15804173 -0.019876127 -8.197427 0 170200 -8.1974271 -8.1974271 0.013468331 0.0047586017 -0.0045195928 0.040165984 -8.1974271 0 170300 -8.1974272 -8.1974272 0.00082328227 -0.010277831 0.013168225 -0.00042054717 -8.1974272 0 170400 -8.1974272 -8.1974272 -0.0060764492 -0.011448431 0.002740927 -0.0095218434 -8.1974272 0 170500 -8.1974272 -8.1974272 0.0010186002 0.00093219149 0.00085734024 0.0012662687 -8.1974272 0 170531 -8.1974272 -8.1974272 -2.3610086e-05 -2.1738914e-05 -2.5053955e-05 -2.4037389e-05 -8.1974272 0 Loop time of 12.1266 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19729457239 -8.19742716071 -8.19742716071 Force two-norm initial, final = 0.0481462 1.48924e-07 Force max component initial, final = 0.0388846 6.72544e-08 Final line search alpha, max atom move = 0.5 3.36272e-08 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.366 | 11.366 | 11.366 | 0.0 | 93.72 Neigh | 0.0051899 | 0.0051899 | 0.0051899 | 0.0 | 0.04 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 0.91 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.038339 | 0.038339 | 0.038339 | 0.0 | 0.32 Other | | 0.6066 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 170531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170531 -8.1938314 -8.1938314 6.6111131 -5.9209378 7.1281379 18.626139 -8.1938314 0 170600 -8.194038 -8.194038 -0.059000588 -0.11682131 -0.05748525 -0.0026952023 -8.194038 0 170700 -8.1940407 -8.1940407 -0.0079768869 -0.010338724 -0.008561541 -0.0050303956 -8.1940407 0 170800 -8.1940407 -8.1940407 -0.00097729684 -0.00092748958 -0.0034931695 0.0014887686 -8.1940407 0 170900 -8.1940407 -8.1940407 -5.1848521e-05 5.1038149e-05 -0.00024573774 3.9154028e-05 -8.1940407 0 171000 -8.1940407 -8.1940407 2.292505e-05 2.4643202e-05 2.2002847e-05 2.2129102e-05 -8.1940407 0 171100 -8.1940407 -8.1940407 -3.6048943e-06 -2.425525e-06 -5.6625868e-06 -2.7265711e-06 -8.1940407 0 171108 -8.1940407 -8.1940407 -2.2404312e-06 -1.1560298e-05 6.4968578e-06 -1.6578539e-06 -8.1940407 0 Loop time of 9.21061 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19383136049 -8.19404071858 -8.19404071858 Force two-norm initial, final = 0.0569876 3.65244e-08 Force max component initial, final = 0.0500077 3.10509e-08 Final line search alpha, max atom move = 1 3.10509e-08 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6437 | 8.6437 | 8.6437 | 0.0 | 93.84 Neigh | 0.050769 | 0.050769 | 0.050769 | 0.0 | 0.55 Comm | 0.099676 | 0.099676 | 0.099676 | 0.0 | 1.08 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.415 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 Neighbor list builds = 15 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 : 171108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171108 -8.1903613 -8.1903613 6.8934954 -4.9534896 6.3037735 19.330202 -8.1903613 0 171200 -8.1905784 -8.1905784 -0.59438401 0.90992071 -1.8415702 -0.85150257 -8.1905784 0 171300 -8.1905819 -8.1905819 0.013911686 0.056296529 0.0016820955 -0.016243566 -8.1905819 0 171400 -8.1905819 -8.1905819 -0.0037523164 0.0061984578 -0.0048085344 -0.012646873 -8.1905819 0 171500 -8.1905819 -8.1905819 -0.0051592198 -0.0032188558 -0.0072283014 -0.0050305022 -8.1905819 0 171600 -8.1905819 -8.1905819 0.00045391581 0.0018085105 0.0011450675 -0.0015918305 -8.1905819 0 171700 -8.1905819 -8.1905819 6.0072608e-07 9.8999601e-08 1.2949267e-07 1.573686e-06 -8.1905819 0 171800 -8.1905819 -8.1905819 -9.9349308e-08 -7.3134722e-08 -1.1757325e-07 -1.0733995e-07 -8.1905819 0 171811 -8.1905819 -8.1905819 8.6493143e-09 -1.5110637e-08 1.7375223e-08 2.3683357e-08 -8.1905819 0 Loop time of 11.1667 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 = -8.19036131743 -8.19058191853 -8.19058191853 Force two-norm initial, final = 0.0573909 9.95343e-11 Force max component initial, final = 0.0519114 6.35985e-11 Final line search alpha, max atom move = 1 6.35985e-11 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 92.99 Neigh | 0.043534 | 0.043534 | 0.043534 | 0.0 | 0.39 Comm | 0.18175 | 0.18175 | 0.18175 | 0.0 | 1.63 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.01 Other | | 0.5561 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 171811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171811 -8.1872658 -8.1872658 6.2430371 -4.0373344 5.1847796 17.581666 -8.1872658 0 171900 -8.1874456 -8.1874456 -0.26564914 -0.32348572 -0.041279744 -0.43218196 -8.1874456 0 172000 -8.1874475 -8.1874475 -0.025642567 -0.058176658 -0.075331551 0.056580509 -8.1874475 0 172100 -8.1874478 -8.1874478 0.002861347 -0.12608669 0.041581748 0.093088985 -8.1874478 0 172200 -8.1874479 -8.1874479 -0.050731341 -0.015421027 -0.0096399734 -0.12713302 -8.1874479 0 172300 -8.1874479 -8.1874479 0.001385192 0.001769341 0.0019192497 0.00046698549 -8.1874479 0 172400 -8.1874479 -8.1874479 -1.9006157e-05 -0.00015144082 -0.00013536694 0.00022978929 -8.1874479 0 172500 -8.1874479 -8.1874479 -6.7161389e-06 1.8599227e-06 -7.7910892e-07 -2.122923e-05 -8.1874479 0 172517 -8.1874479 -8.1874479 -1.4806716e-09 1.6002158e-07 -1.4841845e-07 -1.6045147e-08 -8.1874479 0 Loop time of 11.2488 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18726577121 -8.18744787941 -8.18744787941 Force two-norm initial, final = 0.0515089 1.24927e-08 Force max component initial, final = 0.0472287 2.67403e-09 Final line search alpha, max atom move = 0.5 1.33702e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.785 | 10.785 | 10.785 | 0.0 | 95.88 Neigh | 0.053058 | 0.053058 | 0.053058 | 0.0 | 0.47 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.97 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.01 Other | | 0.2998 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 172517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172517 -8.1847395 -8.1847395 5.1452765 -3.1091723 4.0015836 14.543418 -8.1847395 0 172600 -8.1848638 -8.1848638 -0.24900008 -0.24670051 -0.33481728 -0.16548245 -8.1848638 0 172700 -8.1848643 -8.1848643 -0.0087755181 0.0070502265 -0.014633699 -0.018743082 -8.1848643 0 172800 -8.1848643 -8.1848643 -0.0022463831 -0.00067718381 0.0030970294 -0.0091589949 -8.1848643 0 172900 -8.1848643 -8.1848643 -0.00016333762 -0.00017146803 -0.00015692525 -0.00016161958 -8.1848643 0 172983 -8.1848643 -8.1848643 0.00011257904 2.0785477e-05 0.00021597343 0.00010097821 -8.1848643 0 Loop time of 7.43455 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18473948464 -8.18486432677 -8.18486432677 Force two-norm initial, final = 0.0422765 6.95431e-07 Force max component initial, final = 0.0390773 5.80415e-07 Final line search alpha, max atom move = 1 5.80415e-07 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.027 | 7.027 | 7.027 | 0.0 | 94.52 Neigh | 0.050322 | 0.050322 | 0.050322 | 0.0 | 0.68 Comm | 0.079391 | 0.079391 | 0.079391 | 0.0 | 1.07 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.29 Other | | 0.2562 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 172983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172983 -8.1828822 -8.1828822 3.8149799 -2.1848747 2.8528083 10.777006 -8.1828822 0 173000 -8.1829433 -8.1829433 -0.23092383 -0.17427211 -0.35731092 -0.16118844 -8.1829433 0 173100 -8.1829513 -8.1829513 0.036614863 -3.2787393e-05 -0.004921758 0.11479913 -8.1829513 0 173200 -8.1829513 -8.1829513 -0.0011152635 0.0016114061 -0.0014270254 -0.0035301713 -8.1829513 0 173300 -8.1829513 -8.1829513 0.000598934 0.0007779345 -0.00079289119 0.0018117587 -8.1829513 0 173321 -8.1829513 -8.1829513 1.7635991e-05 -3.5755541e-06 -3.145219e-05 8.7935719e-05 -8.1829513 0 Loop time of 5.39986 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18288216861 -8.18295131885 -8.18295131885 Force two-norm initial, final = 0.0311902 3.50207e-07 Force max component initial, final = 0.0289635 2.36325e-07 Final line search alpha, max atom move = 1 2.36325e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1627 | 5.1627 | 5.1627 | 0.0 | 95.61 Neigh | 0.0067861 | 0.0067861 | 0.0067861 | 0.0 | 0.13 Comm | 0.094389 | 0.094389 | 0.094389 | 0.0 | 1.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.01 Other | | 0.1351 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 173321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173321 -8.1817398 -8.1817398 2.3688685 -1.3067117 1.7401647 6.6731526 -8.1817398 0 173400 -8.1817652 -8.1817652 -0.17787176 -0.42808429 -0.0077818043 -0.097749187 -8.1817652 0 173500 -8.1817665 -8.1817665 -0.020880585 -0.15483087 -0.033920421 0.12610954 -8.1817665 0 173600 -8.1817666 -8.1817666 0.03981251 0.04321522 -0.0084040223 0.084626334 -8.1817666 0 173700 -8.1817667 -8.1817667 -0.0019391052 -0.014802363 -0.016337473 0.02532252 -8.1817667 0 173800 -8.1817667 -8.1817667 -0.0013230576 0.0022809229 -0.0074838636 0.0012337679 -8.1817667 0 173900 -8.1817667 -8.1817667 -0.00018838754 0.00010643647 -0.0005396024 -0.00013199668 -8.1817667 0 173938 -8.1817667 -8.1817667 -0.00063191754 -7.8479683e-06 -0.00042386682 -0.0014640378 -8.1817667 0 Loop time of 9.78129 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18173976546 -8.18176667645 -8.18176667645 Force two-norm initial, final = 0.0192743 4.12494e-06 Force max component initial, final = 0.0179372 3.93525e-06 Final line search alpha, max atom move = 1 3.93525e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1627 | 9.1627 | 9.1627 | 0.0 | 93.68 Neigh | 0.024488 | 0.024488 | 0.024488 | 0.0 | 0.25 Comm | 0.12067 | 0.12067 | 0.12067 | 0.0 | 1.23 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.01 Other | | 0.4719 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 173938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173938 -8.1813315 -8.1813315 0.87419302 -0.4754847 0.6384915 2.4595723 -8.1813315 0 174000 -8.1813352 -8.1813352 -0.047028909 -0.060064502 -0.02811238 -0.052909843 -8.1813352 0 174100 -8.1813353 -8.1813353 -0.004268643 0.0033981931 -0.031212125 0.015008003 -8.1813353 0 174200 -8.1813353 -8.1813353 0.011031943 0.0018689056 0.016211413 0.015015512 -8.1813353 0 174300 -8.1813353 -8.1813353 -0.0057722488 -0.0075360118 -0.010899407 0.0011186727 -8.1813353 0 174400 -8.1813353 -8.1813353 -2.3177619e-06 -3.1546841e-06 1.6545707e-06 -5.4531724e-06 -8.1813353 0 174448 -8.1813353 -8.1813353 -2.0831095e-07 7.6705773e-07 -3.342905e-07 -1.0577001e-06 -8.1813353 0 Loop time of 8.08245 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18133151154 -8.18133528332 -8.18133528332 Force two-norm initial, final = 0.00710281 6.28729e-09 Force max component initial, final = 0.00661195 2.84336e-09 Final line search alpha, max atom move = 0.5 1.42168e-09 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5768 | 7.5768 | 7.5768 | 0.0 | 93.74 Neigh | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.27 Comm | 0.091896 | 0.091896 | 0.091896 | 0.0 | 1.14 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.3907 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 174448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174448 -8.1816635 -8.1816635 -0.61939358 0.32339245 -0.44181627 -1.7397569 -8.1816635 0 174500 -8.1816652 -8.1816652 0.020925201 -0.19182558 0.043112951 0.21148823 -8.1816652 0 174600 -8.1816653 -8.1816653 -0.0039449507 -0.013857596 -0.00041393324 0.0024366776 -8.1816653 0 174700 -8.1816653 -8.1816653 -0.0020772632 -0.0035632344 -0.0012204138 -0.0014481413 -8.1816653 0 174757 -8.1816653 -8.1816653 9.1756576e-05 7.1989371e-05 9.1216124e-05 0.00011206423 -8.1816653 0 Loop time of 4.92813 on 1 procs for 309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1816635074 -8.18166528151 -8.18166528151 Force two-norm initial, final = 0.00499946 5.1872e-07 Force max component initial, final = 0.00467709 3.0127e-07 Final line search alpha, max atom move = 1 3.0127e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.597 | 4.597 | 4.597 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047978 | 0.047978 | 0.047978 | 0.0 | 0.97 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.01 Other | | 0.2824 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 174757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174757 -8.1827305 -8.1827305 -2.0673953 1.0990625 -1.5060878 -5.7951605 -8.1827305 0 174800 -8.1827506 -8.1827506 0.040241041 -0.67187687 0.27246856 0.52013143 -8.1827506 0 174900 -8.1827512 -8.1827512 0.020591405 0.0077996537 0.060165822 -0.0061912616 -8.1827512 0 175000 -8.1827512 -8.1827512 0.0041746464 -0.0093088401 0.008030518 0.013802261 -8.1827512 0 175100 -8.1827512 -8.1827512 -0.0031973249 -0.010064236 -0.0045807285 0.0050529896 -8.1827512 0 175181 -8.1827512 -8.1827512 -0.00040954217 -0.00025987369 -0.00035551616 -0.00061323666 -8.1827512 0 Loop time of 6.68496 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18273048993 -8.18275118003 -8.18275118003 Force two-norm initial, final = 0.0167024 2.66414e-06 Force max component initial, final = 0.015579 1.64857e-06 Final line search alpha, max atom move = 1 1.64857e-06 Iterations, force evaluations = 424 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3262 | 6.3262 | 6.3262 | 0.0 | 94.63 Neigh | 0.023028 | 0.023028 | 0.023028 | 0.0 | 0.34 Comm | 0.096731 | 0.096731 | 0.096731 | 0.0 | 1.45 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.32 Other | | 0.2176 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 175181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175181 -8.1845131 -8.1845131 -3.4590106 1.7937471 -2.4989748 -9.6718042 -8.1845131 0 175200 -8.1845642 -8.1845642 0.30017796 0.2831311 0.22473378 0.392669 -8.1845642 0 175300 -8.1845708 -8.1845708 0.13102166 0.21108897 0.20000768 -0.018031676 -8.1845708 0 175400 -8.1845716 -8.1845716 0.033211759 -0.012655804 -0.0052194596 0.11751054 -8.1845716 0 175500 -8.1845716 -8.1845716 -0.031605842 -0.037286078 -0.036595495 -0.020935952 -8.1845716 0 175600 -8.1845716 -8.1845716 0.013317926 0.027648791 0.013699383 -0.0013943974 -8.1845716 0 175700 -8.1845716 -8.1845716 -0.0040249352 -0.0010882868 0.00092833189 -0.011914851 -8.1845716 0 175800 -8.1845716 -8.1845716 -0.0054784433 -0.0095234179 -0.0045310882 -0.0023808237 -8.1845716 0 175900 -8.1845716 -8.1845716 0.00020923566 0.001194185 7.2422646e-05 -0.00063890062 -8.1845716 0 175916 -8.1845716 -8.1845716 0.00037083328 0.0014519814 0.00096670939 -0.001306191 -8.1845716 0 Loop time of 11.6366 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 = -8.1845131196 -8.18457164598 -8.18457164598 Force two-norm initial, final = 0.0278451 5.9651e-06 Force max component initial, final = 0.0259981 3.90222e-06 Final line search alpha, max atom move = 1 3.90222e-06 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 93.95 Neigh | 0.025811 | 0.025811 | 0.025811 | 0.0 | 0.22 Comm | 0.16611 | 0.16611 | 0.16611 | 0.0 | 1.43 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.01 Other | | 0.51 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 175916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175916 -8.1869657 -8.1869657 -4.6624197 2.5581014 -3.4814775 -13.063883 -8.1869657 0 176000 -8.1870744 -8.1870744 -0.027054911 0.057597549 -0.077357197 -0.061405087 -8.1870744 0 176100 -8.187075 -8.187075 -0.0064229726 -0.020034605 0.0051028496 -0.0043371623 -8.187075 0 176200 -8.187075 -8.187075 0.00042659992 -0.0067069363 0.0029746311 0.005012105 -8.187075 0 176271 -8.187075 -8.187075 -2.7665978e-07 -8.3062191e-08 -1.8765894e-06 1.1296722e-06 -8.187075 0 Loop time of 5.67761 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 = -8.18696568891 -8.18707501119 -8.18707501119 Force two-norm initial, final = 0.0377512 1.66962e-07 Force max component initial, final = 0.0351105 3.01998e-08 Final line search alpha, max atom move = 0.5 1.50999e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2028 | 5.2028 | 5.2028 | 0.0 | 91.64 Neigh | 0.028621 | 0.028621 | 0.028621 | 0.0 | 0.50 Comm | 0.13619 | 0.13619 | 0.13619 | 0.0 | 2.40 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.3091 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176271 -8.1899947 -8.1899947 -5.6279565 3.3476093 -4.4660238 -15.765455 -8.1899947 0 176300 -8.190146 -8.190146 0.065689582 -0.51401364 1.3608047 -0.64972227 -8.190146 0 176400 -8.1901558 -8.1901558 -0.076969924 -0.31434874 -0.055817829 0.1392568 -8.1901558 0 176500 -8.1901567 -8.1901567 0.015298772 -0.048755295 0.11549169 -0.020840083 -8.1901567 0 176600 -8.1901572 -8.1901572 -0.037279064 -0.12101227 -0.063587455 0.072762535 -8.1901572 0 176700 -8.1901577 -8.1901577 0.0074261553 -0.011675016 -0.0049182197 0.038871701 -8.1901577 0 176800 -8.1901577 -8.1901577 4.7365012e-05 0.00085447341 -0.00022715031 -0.00048522807 -8.1901577 0 176900 -8.1901577 -8.1901577 -0.00039203673 -0.00061401829 -0.00021063327 -0.00035145863 -8.1901577 0 176991 -8.1901577 -8.1901577 2.3349414e-07 -3.2466774e-06 1.6681529e-06 2.279007e-06 -8.1901577 0 Loop time of 11.4509 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18999471687 -8.19015774332 -8.19015774332 Force two-norm initial, final = 0.0458793 7.17354e-08 Force max component initial, final = 0.0423622 1.9061e-08 Final line search alpha, max atom move = 1 1.9061e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 96.57 Neigh | 0.030607 | 0.030607 | 0.030607 | 0.0 | 0.27 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 1.09 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.01 Other | | 0.2357 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 176991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176991 -8.1934168 -8.1934168 -6.2171318 4.1538782 -5.419406 -17.385868 -8.1934168 0 177000 -8.1935505 -8.1935505 -0.80802805 -0.30119362 -0.13654133 -1.9863492 -8.1935505 0 177100 -8.1936184 -8.1936184 -0.032405386 0.16212778 -0.20900797 -0.050335969 -8.1936184 0 177200 -8.1936193 -8.1936193 -0.012468446 -0.067478911 -0.033261846 0.063335419 -8.1936193 0 177300 -8.1936193 -8.1936193 -0.0067333888 -0.0042693426 -0.0082883608 -0.0076424631 -8.1936193 0 177400 -8.1936193 -8.1936193 0.00021850927 0.00040185586 0.0014898177 -0.0012361458 -8.1936193 0 177500 -8.1936193 -8.1936193 -0.00020908709 -0.00020244407 -0.00039699042 -2.7826771e-05 -8.1936193 0 177600 -8.1936193 -8.1936193 7.9855304e-06 4.8381363e-06 -5.0159965e-06 2.4134451e-05 -8.1936193 0 177616 -8.1936193 -8.1936193 -2.3612124e-06 -7.2984892e-07 -2.6488315e-06 -3.7049568e-06 -8.1936193 0 Loop time of 9.93728 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1934167878 -8.19361927858 -8.19361927858 Force two-norm initial, final = 0.0512213 1.44558e-08 Force max component initial, final = 0.0467044 9.95329e-09 Final line search alpha, max atom move = 1 9.95329e-09 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3297 | 9.3297 | 9.3297 | 0.0 | 93.89 Neigh | 0.069513 | 0.069513 | 0.069513 | 0.0 | 0.70 Comm | 0.084501 | 0.084501 | 0.084501 | 0.0 | 0.85 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.22 Other | | 0.4316 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 177616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177616 -8.1968931 -8.1968931 -6.1407653 5.0381859 -6.2178356 -17.242646 -8.1968931 0 177700 -8.1970851 -8.1970851 0.63495429 0.46361877 0.5426971 0.898547 -8.1970851 0 177800 -8.1970917 -8.1970917 0.22215018 0.53961507 0.44196355 -0.31512807 -8.1970917 0 177900 -8.1970939 -8.1970939 0.059138901 0.18460671 0.16386546 -0.17105547 -8.1970939 0 178000 -8.1970956 -8.1970956 -0.09825809 -0.08707148 0.1095756 -0.31727839 -8.1970956 0 178100 -8.1970959 -8.1970959 0.026870885 0.017188792 0.020728118 0.042695746 -8.1970959 0 178200 -8.1970959 -8.1970959 0.0014620751 0.028974454 -0.0013858817 -0.023202347 -8.1970959 0 178300 -8.197096 -8.197096 -0.00011561759 -0.0039833578 0.0040265034 -0.00038999834 -8.197096 0 178400 -8.197096 -8.197096 0.0017007591 0.0020363787 0.0011866745 0.0018792241 -8.197096 0 178500 -8.197096 -8.197096 -0.0013292319 -0.0012389896 -0.0013047555 -0.0014439505 -8.197096 0 178600 -8.197096 -8.197096 6.3079522e-07 7.5431736e-07 7.2709411e-07 4.1097419e-07 -8.197096 0 178613 -8.197096 -8.197096 -1.6056115e-06 -2.5300204e-06 -2.0101274e-06 -2.766866e-07 -8.197096 0 Loop time of 15.8278 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19689314464 -8.19709595579 -8.19709595579 Force two-norm initial, final = 0.0520808 9.29916e-09 Force max component initial, final = 0.0463068 6.79163e-09 Final line search alpha, max atom move = 1 6.79163e-09 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.674 | 14.674 | 14.674 | 0.0 | 92.71 Neigh | 0.070053 | 0.070053 | 0.070053 | 0.0 | 0.44 Comm | 0.29798 | 0.29798 | 0.29798 | 0.0 | 1.88 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0022159 | 0.0022159 | 0.0022159 | 0.0 | 0.01 Other | | 0.7834 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178613 -8.1998648 -8.1998648 -5.0878574 5.9278756 -6.758325 -14.433123 -8.1998648 0 178700 -8.2000091 -8.2000091 -0.0014812263 0.02386048 -0.0091352806 -0.019168878 -8.2000091 0 178800 -8.2000092 -8.2000092 -0.040571255 -0.035226608 -0.027500578 -0.058986579 -8.2000092 0 178900 -8.2000092 -8.2000092 -0.00037683681 0.0008684945 -0.00074305824 -0.0012559467 -8.2000092 0 179000 -8.2000092 -8.2000092 -0.0004338096 -0.0023446371 0.00085752288 0.00018568544 -8.2000092 0 179100 -8.2000092 -8.2000092 -0.0012109609 -0.00086823224 -0.0014298714 -0.0013347791 -8.2000092 0 179200 -8.2000092 -8.2000092 6.326366e-05 -0.00032701797 0.0004447946 7.2014352e-05 -8.2000092 0 179235 -8.2000092 -8.2000092 0.00017622029 0.00027267753 8.0424314e-05 0.00017555903 -8.2000092 0 Loop time of 9.87465 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 = -8.1998647725 -8.20000922365 -8.20000922365 Force two-norm initial, final = 0.0464764 9.19625e-07 Force max component initial, final = 0.0387512 7.31792e-07 Final line search alpha, max atom move = 1 7.31792e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3783 | 9.3783 | 9.3783 | 0.0 | 94.97 Neigh | 0.0039308 | 0.0039308 | 0.0039308 | 0.0 | 0.04 Comm | 0.12067 | 0.12067 | 0.12067 | 0.0 | 1.22 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.01 Other | | 0.3702 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 179235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179235 -8.2015451 -8.2015451 -2.7430297 6.6395931 -6.855578 -8.0131042 -8.2015451 0 179300 -8.2015913 -8.2015913 0.31672992 0.30944002 0.10346609 0.53728364 -8.2015913 0 179400 -8.2015919 -8.2015919 -0.03301282 -0.030000804 -0.044148756 -0.024888901 -8.2015919 0 179500 -8.2015921 -8.2015921 0.0047227651 0.019484579 0.031044104 -0.036360387 -8.2015921 0 179600 -8.2015922 -8.2015922 0.0018486929 -0.011530451 0.026065829 -0.0089892989 -8.2015922 0 179700 -8.2015922 -8.2015922 -0.00011152513 -0.0013699816 0.0011550444 -0.00011963814 -8.2015922 0 179800 -8.2015922 -8.2015922 0.00011428545 -8.0491697e-07 -5.6861026e-05 0.00040052229 -8.2015922 0 179900 -8.2015922 -8.2015922 -2.1529325e-07 2.8005281e-07 -7.8165554e-07 -1.4427702e-07 -8.2015922 0 179941 -8.2015922 -8.2015922 -8.5461811e-11 -2.8522201e-10 -8.3008858e-10 8.5892516e-10 -8.2015922 0 Loop time of 11.412 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20154511618 -8.20159217851 -8.20159217851 Force two-norm initial, final = 0.0338051 3.11516e-10 Force max component initial, final = 0.0215096 7.45735e-11 Final line search alpha, max atom move = 0.5 3.72868e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.54 | 10.54 | 10.54 | 0.0 | 92.36 Neigh | 0.024366 | 0.024366 | 0.024366 | 0.0 | 0.21 Comm | 0.22135 | 0.22135 | 0.22135 | 0.0 | 1.94 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.01 Other | | 0.6244 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 179941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179941 -8.2010949 -8.2010949 1.0260932 7.0317044 -6.3211201 2.3676953 -8.2010949 0 180000 -8.2011016 -8.2011016 -0.028903584 0.062447488 -0.075208355 -0.073949886 -8.2011016 0 180100 -8.2011017 -8.2011017 -0.026358537 -0.050536516 -0.010801096 -0.017737998 -8.2011017 0 180200 -8.2011018 -8.2011018 -0.0048323728 -0.0086547207 -0.0068858392 0.0010434415 -8.2011018 0 180300 -8.2011018 -8.2011018 -0.0077568939 -0.0074952736 -0.0079197841 -0.0078556241 -8.2011018 0 180400 -8.2011018 -8.2011018 0.00019262256 0.00032666576 -0.00014281375 0.00039401567 -8.2011018 0 180455 -8.2011018 -8.2011018 -5.4172844e-06 -7.2328489e-06 -5.6161653e-06 -3.402839e-06 -8.2011018 0 Loop time of 8.26014 on 1 procs for 514 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20109489109 -8.20110177408 -8.20110177408 Force two-norm initial, final = 0.0262002 2.7458e-08 Force max component initial, final = 0.0188731 1.94101e-08 Final line search alpha, max atom move = 1 1.94101e-08 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7708 | 7.7708 | 7.7708 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19017 | 0.19017 | 0.19017 | 0.0 | 2.30 Output | 0.020479 | 0.020479 | 0.020479 | 0.0 | 0.25 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.2775 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 180455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180455 -8.1980605 -8.1980605 5.6427635 6.7159806 -5.2014572 15.413767 -8.1980605 0 180500 -8.1982015 -8.1982015 -0.14296916 -0.22543065 -0.06785526 -0.13562157 -8.1982015 0 180600 -8.1982064 -8.1982064 -0.031110445 -0.019942736 -0.035116893 -0.038271706 -8.1982064 0 180700 -8.1982065 -8.1982065 -0.051726346 -0.040093128 -0.029086159 -0.085999753 -8.1982065 0 180800 -8.1982065 -8.1982065 0.00050257009 -0.0025584428 0.0014112749 0.0026548782 -8.1982065 0 180900 -8.1982065 -8.1982065 0.00064534078 0.0012679222 0.0011075073 -0.0004394072 -8.1982065 0 181000 -8.1982065 -8.1982065 2.7456581e-06 -1.0009143e-05 -8.371981e-06 2.6618099e-05 -8.1982065 0 181100 -8.1982065 -8.1982065 -6.1711104e-09 9.4092738e-08 6.7646777e-08 -1.8025285e-07 -8.1982065 0 181107 -8.1982065 -8.1982065 -3.7231384e-08 -9.3143967e-09 5.7173484e-09 -1.080971e-07 -8.1982065 0 Loop time of 10.3792 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19806048999 -8.19820647196 -8.19820647196 Force two-norm initial, final = 0.0481586 3.49691e-10 Force max component initial, final = 0.0413723 2.90128e-10 Final line search alpha, max atom move = 1 2.90128e-10 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.665 | 9.665 | 9.665 | 0.0 | 93.12 Neigh | 0.088274 | 0.088274 | 0.088274 | 0.0 | 0.85 Comm | 0.1348 | 0.1348 | 0.1348 | 0.0 | 1.30 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.01 Other | | 0.4894 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 181107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181107 -8.1927721 -8.1927721 10.079327 5.7589786 -3.6715922 28.150595 -8.1927721 0 181200 -8.1932239 -8.1932239 0.25648459 0.19953677 0.38172155 0.18819544 -8.1932239 0 181300 -8.1932261 -8.1932261 0.031667928 0.03680543 0.012086995 0.046111358 -8.1932261 0 181400 -8.1932261 -8.1932261 0.015695074 0.02332666 0.0097805991 0.013977963 -8.1932261 0 181500 -8.1932261 -8.1932261 0.0064769389 -0.00025260195 0.0073615368 0.012321882 -8.1932261 0 181600 -8.1932261 -8.1932261 2.3580775e-05 3.408633e-05 4.1723512e-05 -5.0675182e-06 -8.1932261 0 181700 -8.1932261 -8.1932261 2.5534967e-06 8.1656044e-06 3.7705376e-06 -4.2756518e-06 -8.1932261 0 181734 -8.1932261 -8.1932261 1.5903377e-07 1.5790839e-07 -2.0187357e-07 5.210665e-07 -8.1932261 0 Loop time of 9.98946 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 = -8.19277212769 -8.19322612229 -8.19322612229 Force two-norm initial, final = 0.0796054 1.75317e-09 Force max component initial, final = 0.0755755 1.39877e-09 Final line search alpha, max atom move = 1 1.39877e-09 Iterations, force evaluations = 627 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.276 | 9.276 | 9.276 | 0.0 | 92.86 Neigh | 0.054308 | 0.054308 | 0.054308 | 0.0 | 0.54 Comm | 0.065119 | 0.065119 | 0.065119 | 0.0 | 0.65 Output | 0.02056 | 0.02056 | 0.02056 | 0.0 | 0.21 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.572 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 181734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181734 -8.1861788 -8.1861788 13.15365 4.1970977 -2.1976016 37.461454 -8.1861788 0 181800 -8.1869168 -8.1869168 -1.0246235 -1.3904338 -0.45722 -1.2262168 -8.1869168 0 181900 -8.1869399 -8.1869399 0.22101886 0.28340121 0.36419002 0.015465361 -8.1869399 0 182000 -8.1869402 -8.1869402 -0.0050568829 0.040263319 -0.050035744 -0.005398224 -8.1869402 0 182100 -8.1869403 -8.1869403 0.0050059229 0.0029047875 0.0046473606 0.0074656206 -8.1869403 0 182200 -8.1869403 -8.1869403 0.00074444333 0.00059507649 0.00016782007 0.0014704334 -8.1869403 0 182300 -8.1869403 -8.1869403 0.00064154768 -0.00042022409 -0.00018440339 0.0025292705 -8.1869403 0 182302 -8.1869403 -8.1869403 6.1813531e-05 0.0001902869 0.00027876329 -0.0002836096 -8.1869403 0 Loop time of 9.13702 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18617879365 -8.18694029833 -8.18694029833 Force two-norm initial, final = 0.103849 1.95134e-06 Force max component initial, final = 0.10061 7.61616e-07 Final line search alpha, max atom move = 1 7.61616e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5941 | 8.5941 | 8.5941 | 0.0 | 94.06 Neigh | 0.12004 | 0.12004 | 0.12004 | 0.0 | 1.31 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 1.10 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 0.3209 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 182302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182302 -8.179254 -8.179254 14.503069 2.4755881 -1.0626757 42.096295 -8.179254 0 182400 -8.1801697 -8.1801697 0.18112909 0.14283033 0.17720859 0.22334835 -8.1801697 0 182500 -8.1801792 -8.1801792 -0.01692336 0.039160474 -0.095658902 0.0057283495 -8.1801792 0 182600 -8.1801793 -8.1801793 -0.022077297 0.012293826 0.0011220006 -0.079647717 -8.1801793 0 182700 -8.1801793 -8.1801793 -0.0046315568 -0.024346451 -0.0056537667 0.016105547 -8.1801793 0 182800 -8.1801793 -8.1801793 0.00038845133 -0.00027569084 0.00077129056 0.00066975428 -8.1801793 0 182826 -8.1801793 -8.1801793 8.3860908e-06 -0.00011624045 7.3062376e-05 6.8336344e-05 -8.1801793 0 Loop time of 8.26714 on 1 procs for 524 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 = -8.1792539592 -8.18017929813 -8.18017929813 Force two-norm initial, final = 0.116018 4.26185e-07 Force max component initial, final = 0.113116 3.12563e-07 Final line search alpha, max atom move = 1 3.12563e-07 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5202 | 7.5202 | 7.5202 | 0.0 | 90.97 Neigh | 0.1499 | 0.1499 | 0.1499 | 0.0 | 1.81 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 1.38 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.01 Other | | 0.4814 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182826 -8.1726372 -8.1726372 14.361416 0.83702302 -0.31962157 42.566848 -8.1726372 0 182900 -8.1735432 -8.1735432 0.10532591 -0.078428742 0.02118918 0.37321731 -8.1735432 0 183000 -8.1735579 -8.1735579 0.10072454 0.034799344 -0.31539567 0.58276994 -8.1735579 0 183100 -8.1735611 -8.1735611 -0.17475715 0.027954359 0.088666324 -0.64089213 -8.1735611 0 183200 -8.1735633 -8.1735633 0.12395166 0.25615034 0.021945402 0.093759229 -8.1735633 0 183300 -8.1735639 -8.1735639 0.033381743 -0.037139447 0.1213581 0.01592658 -8.1735639 0 183400 -8.1735641 -8.1735641 0.027836749 0.055914125 -0.029248352 0.056844474 -8.1735641 0 183500 -8.1735643 -8.1735643 0.035663878 -0.026594707 0.092273794 0.041312547 -8.1735643 0 183600 -8.1735645 -8.1735645 0.0024975964 0.0050154162 0.0010094516 0.0014679212 -8.1735645 0 183673 -8.1735645 -8.1735645 -3.2743114e-05 0.00021077114 -0.00023225379 -7.6746695e-05 -8.1735645 0 Loop time of 13.4961 on 1 procs for 847 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 = -8.1726371609 -8.17356450817 -8.17356450817 Force two-norm initial, final = 0.117093 1.25224e-06 Force max component initial, final = 0.114446 6.24784e-07 Final line search alpha, max atom move = 1 6.24784e-07 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.462 | 12.462 | 12.462 | 0.0 | 92.34 Neigh | 0.098961 | 0.098961 | 0.098961 | 0.0 | 0.73 Comm | 0.37876 | 0.37876 | 0.37876 | 0.0 | 2.81 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 0.01 Other | | 0.5544 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 183673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183673 -8.1666458 -8.1666458 13.331833 -0.36968687 0.10960663 40.255578 -8.1666458 0 183700 -8.1673899 -8.1673899 0.35870018 -1.6253226 1.4466245 1.2547986 -8.1673899 0 183800 -8.1674686 -8.1674686 -0.090616825 0.025428639 -0.088122892 -0.20915622 -8.1674686 0 183900 -8.1674689 -8.1674689 0.17074354 0.11174616 0.21509377 0.18539069 -8.1674689 0 184000 -8.167469 -8.167469 -0.0049394832 -0.035052319 0.0057656698 0.0144682 -8.167469 0 184100 -8.167469 -8.167469 -0.00020782817 0.00014793353 -0.0007668626 -4.5554353e-06 -8.167469 0 184135 -8.167469 -8.167469 0.00041025585 0.00067659986 0.00014599216 0.00040817552 -8.167469 0 Loop time of 7.41953 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16664578078 -8.16746902081 -8.16746902081 Force two-norm initial, final = 0.110706 2.16623e-06 Force max component initial, final = 0.108297 1.82147e-06 Final line search alpha, max atom move = 1 1.82147e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9702 | 6.9702 | 6.9702 | 0.0 | 93.94 Neigh | 0.18317 | 0.18317 | 0.18317 | 0.0 | 2.47 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 1.51 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Other | | 0.153 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 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 : 184135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184135 -8.1613971 -8.1613971 11.907988 -1.0535219 0.32822396 36.449262 -8.1613971 0 184200 -8.1620488 -8.1620488 0.74527435 0.041881018 0.73093983 1.4630022 -8.1620488 0 184300 -8.1620707 -8.1620707 0.21713088 0.14490893 0.10920881 0.39727491 -8.1620707 0 184400 -8.1620711 -8.1620711 0.067901002 0.03358317 0.033838852 0.13628098 -8.1620711 0 184500 -8.162072 -8.162072 -0.00093889577 0.073788758 -0.053592229 -0.023013216 -8.162072 0 184600 -8.1620723 -8.1620723 -0.028774412 -0.035496991 -0.040141684 -0.01068456 -8.1620723 0 184700 -8.1620724 -8.1620724 -0.0018500156 0.0029285744 -0.00278442 -0.0056942011 -8.1620724 0 184800 -8.1620724 -8.1620724 -0.0027529813 -0.0061932953 -0.012551223 0.010485575 -8.1620724 0 184900 -8.1620724 -8.1620724 -0.0017382898 0.0025629165 -0.0021227592 -0.0056550268 -8.1620724 0 185000 -8.1620724 -8.1620724 -5.4811542e-06 -6.4469247e-06 -2.325516e-06 -7.6710219e-06 -8.1620724 0 185100 -8.1620724 -8.1620724 -3.3418586e-06 -1.0089611e-05 1.0673268e-05 -1.0609232e-05 -8.1620724 0 185196 -8.1620724 -8.1620724 -4.7261786e-11 1.3480642e-09 -4.2343151e-10 -1.066418e-09 -8.1620724 0 Loop time of 16.8684 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16139714914 -8.16207237417 -8.16207237417 Force two-norm initial, final = 0.100268 1.46652e-11 Force max component initial, final = 0.0981151 4.14407e-12 Final line search alpha, max atom move = 0.5 2.07203e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.6 | 15.6 | 15.6 | 0.0 | 92.48 Neigh | 0.056691 | 0.056691 | 0.056691 | 0.0 | 0.34 Comm | 0.27666 | 0.27666 | 0.27666 | 0.0 | 1.64 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.01 Other | | 0.9327 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 185196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185196 -8.1569151 -8.1569151 10.302086 -1.3935035 0.4167307 31.883032 -8.1569151 0 185200 -8.1569898 -8.1569898 -15.524177 -26.117457 -27.576405 7.1213319 -8.1569898 0 185300 -8.1574217 -8.1574217 0.49512684 0.92328787 -0.13239482 0.69448746 -8.1574217 0 185400 -8.1574308 -8.1574308 -0.16309676 0.075021913 0.014565694 -0.57887788 -8.1574308 0 185500 -8.1574331 -8.1574331 -0.17806799 -0.80354536 -0.21424263 0.48358402 -8.1574331 0 185600 -8.1574354 -8.1574354 -0.025986071 -0.020277365 -0.07199797 0.014317121 -8.1574354 0 185700 -8.1574354 -8.1574354 0.018724294 0.021590475 0.0099966329 0.024585774 -8.1574354 0 185800 -8.1574354 -8.1574354 -0.00039889539 0.0022683092 0.00015065716 -0.0036156525 -8.1574354 0 185900 -8.1574354 -8.1574354 6.4682236e-05 -0.0014958689 0.0039522963 -0.0022623807 -8.1574354 0 186000 -8.1574354 -8.1574354 -5.6744053e-05 4.7063743e-06 -0.00011153369 -6.3404841e-05 -8.1574354 0 186100 -8.1574354 -8.1574354 -1.3694419e-06 -2.3588874e-07 -2.5245651e-06 -1.3478718e-06 -8.1574354 0 186200 -8.1574354 -8.1574354 7.1963541e-08 -1.0130008e-06 -1.0328952e-07 1.3321809e-06 -8.1574354 0 Loop time of 15.836 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 = -8.15691508093 -8.1574353776 -8.1574353776 Force two-norm initial, final = 0.0877506 4.75498e-09 Force max component initial, final = 0.0858708 3.58796e-09 Final line search alpha, max atom move = 1 3.58796e-09 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.83 | 14.83 | 14.83 | 0.0 | 93.65 Neigh | 0.028337 | 0.028337 | 0.028337 | 0.0 | 0.18 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.96 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.059246 | 0.059246 | 0.059246 | 0.0 | 0.37 Other | | 0.7671 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 186200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186200 -8.1531772 -8.1531772 8.6704217 -1.4729149 0.4309674 27.053212 -8.1531772 0 186300 -8.1535543 -8.1535543 0.062376554 -0.28480579 -0.088975855 0.56091131 -8.1535543 0 186400 -8.1535559 -8.1535559 -0.00035670595 -0.0063543899 -0.029387838 0.03467211 -8.1535559 0 186500 -8.153556 -8.153556 -0.02336514 -0.038754896 -0.025389575 -0.00595095 -8.153556 0 186600 -8.1535561 -8.1535561 0.0009700581 -0.00077268779 0.0027945392 0.00088832286 -8.1535561 0 186700 -8.1535561 -8.1535561 -0.00041532981 0.00026693508 -0.00083312858 -0.00067979591 -8.1535561 0 186800 -8.1535561 -8.1535561 -0.00010585619 -0.00043135518 -2.195977e-05 0.00013574638 -8.1535561 0 186900 -8.1535561 -8.1535561 8.5147726e-05 0.00010903323 3.7467378e-05 0.00010894257 -8.1535561 0 187000 -8.1535561 -8.1535561 -7.5133837e-06 -9.2945574e-06 -1.0057638e-05 -3.1879554e-06 -8.1535561 0 187096 -8.1535561 -8.1535561 -6.0973885e-09 -2.4653309e-08 -1.0129825e-08 1.6490968e-08 -8.1535561 0 Loop time of 14.4823 on 1 procs for 896 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 = -8.15317723861 -8.15355606753 -8.15355606753 Force two-norm initial, final = 0.0744956 8.68364e-11 Force max component initial, final = 0.0728989 6.64638e-11 Final line search alpha, max atom move = 1 6.64638e-11 Iterations, force evaluations = 896 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.297 | 13.297 | 13.297 | 0.0 | 91.81 Neigh | 0.027289 | 0.027289 | 0.027289 | 0.0 | 0.19 Comm | 0.20459 | 0.20459 | 0.20459 | 0.0 | 1.41 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.059049 | 0.059049 | 0.059049 | 0.0 | 0.41 Other | | 0.8944 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 187096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187096 -8.1501444 -8.1501444 7.0888071 -1.3679626 0.40486428 22.22952 -8.1501444 0 187100 -8.1501791 -8.1501791 -10.127854 -17.524808 -18.402285 5.5435318 -8.1501791 0 187200 -8.1504031 -8.1504031 -0.44023449 0.0025817576 -0.24546556 -1.0778197 -8.1504031 0 187300 -8.1504036 -8.1504036 0.027170583 0.048288192 0.031097551 0.0021260069 -8.1504036 0 187400 -8.1504037 -8.1504037 0.016200461 0.014254497 0.0041885866 0.030158301 -8.1504037 0 187500 -8.1504037 -8.1504037 -0.00011437985 0.0021203717 -0.00051262769 -0.0019508835 -8.1504037 0 187600 -8.1504037 -8.1504037 -0.00027525847 -0.0054720055 0.0048089407 -0.00016271065 -8.1504037 0 187700 -8.1504037 -8.1504037 0.00025112607 0.0004949975 -0.00075631722 0.0010146979 -8.1504037 0 187800 -8.1504037 -8.1504037 3.8055962e-06 0.0007546605 0.00081085468 -0.0015540984 -8.1504037 0 187900 -8.1504037 -8.1504037 0.00029556612 0.00017905921 0.00048777418 0.00021986498 -8.1504037 0 188000 -8.1504037 -8.1504037 -4.2438811e-05 -1.9030375e-05 -3.1125037e-05 -7.716102e-05 -8.1504037 0 188036 -8.1504037 -8.1504037 -4.1806775e-05 -3.0957655e-05 -8.489898e-05 -9.5636909e-06 -8.1504037 0 Loop time of 15.6996 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 = -8.15014436723 -8.15040367418 -8.15040367418 Force two-norm initial, final = 0.0612375 2.48805e-07 Force max component initial, final = 0.0599268 2.28948e-07 Final line search alpha, max atom move = 1 2.28948e-07 Iterations, force evaluations = 940 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.776 | 14.776 | 14.776 | 0.0 | 94.12 Neigh | 0.047631 | 0.047631 | 0.047631 | 0.0 | 0.30 Comm | 0.19984 | 0.19984 | 0.19984 | 0.0 | 1.27 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.042899 | 0.042899 | 0.042899 | 0.0 | 0.27 Other | | 0.6329 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 188036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188036 -8.1477732 -8.1477732 5.5464105 -1.1800477 0.34964918 17.46963 -8.1477732 0 188100 -8.1479327 -8.1479327 0.10078723 0.13578629 0.38318372 -0.21660833 -8.1479327 0 188200 -8.1479344 -8.1479344 0.033316826 -0.073560914 0.13420103 0.039310362 -8.1479344 0 188300 -8.1479349 -8.1479349 0.082328964 0.19381344 -0.043156698 0.09633015 -8.1479349 0 188400 -8.1479359 -8.1479359 -0.010793112 0.52185105 -0.45597278 -0.098257612 -8.1479359 0 188500 -8.1479362 -8.1479362 -0.023534738 -0.024886077 -0.0285168 -0.017201338 -8.1479362 0 188600 -8.1479362 -8.1479362 -0.0017708611 -0.0030483623 -0.0063053676 0.0040411465 -8.1479362 0 188700 -8.1479362 -8.1479362 0.001715757 0.00059667449 -0.00016600515 0.0047166018 -8.1479362 0 188800 -8.1479362 -8.1479362 0.00032346807 -0.0050129525 0.0062428646 -0.0002595079 -8.1479362 0 188900 -8.1479362 -8.1479362 -0.00028137522 -0.0010960218 0.00047589747 -0.00022400134 -8.1479362 0 189000 -8.1479362 -8.1479362 3.7853181e-06 1.0787769e-07 8.8208881e-06 2.4271886e-06 -8.1479362 0 189084 -8.1479362 -8.1479362 3.6041809e-09 4.3633042e-07 1.3269658e-07 -5.5821446e-07 -8.1479362 0 Loop time of 17.8102 on 1 procs for 1048 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 = -8.14777319616 -8.14793617442 -8.14793617442 Force two-norm initial, final = 0.0481483 2.04758e-09 Force max component initial, final = 0.0471124 1.50542e-09 Final line search alpha, max atom move = 1 1.50542e-09 Iterations, force evaluations = 1048 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.683 | 16.683 | 16.683 | 0.0 | 93.67 Neigh | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.57 Comm | 0.27093 | 0.27093 | 0.27093 | 0.0 | 1.52 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 0.01 Other | | 0.7531 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 189084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189084 -8.1460205 -8.1460205 4.0590131 -0.99585457 0.26667561 12.906218 -8.1460205 0 189100 -8.1460965 -8.1460965 -0.74605093 -1.5569711 0.47383942 -1.1550211 -8.1460965 0 189200 -8.1461101 -8.1461101 0.26582843 0.26550447 0.19785968 0.33412115 -8.1461101 0 189300 -8.146111 -8.146111 0.083639151 0.19613701 0.056654538 -0.0018740993 -8.146111 0 189400 -8.1461111 -8.1461111 -0.0074799397 -0.0098278598 0.045932606 -0.058544566 -8.1461111 0 189500 -8.1461111 -8.1461111 -0.016104477 -0.017006556 0.0013815868 -0.032688462 -8.1461111 0 189600 -8.1461111 -8.1461111 -0.00050355037 -0.0018825984 -0.00037070445 0.00074265178 -8.1461111 0 189700 -8.1461111 -8.1461111 -2.2969824e-05 -2.1612602e-05 -8.060384e-05 3.330697e-05 -8.1461111 0 189800 -8.1461111 -8.1461111 5.126918e-07 9.4736777e-07 1.5285952e-07 4.3784812e-07 -8.1461111 0 Loop time of 12.1157 on 1 procs for 716 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 = -8.146020497 -8.14611112427 -8.14611112427 Force two-norm initial, final = 0.0355971 4.66065e-09 Force max component initial, final = 0.0348161 2.55625e-09 Final line search alpha, max atom move = 0.5 1.27812e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.546 | 11.546 | 11.546 | 0.0 | 95.30 Neigh | 0.024461 | 0.024461 | 0.024461 | 0.0 | 0.20 Comm | 0.14763 | 0.14763 | 0.14763 | 0.0 | 1.22 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.01 Other | | 0.3955 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 189800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189800 -8.1448564 -8.1448564 2.6577527 -0.7238577 0.19912309 8.4979927 -8.1448564 0 189900 -8.1448966 -8.1448966 0.15801502 0.22736378 0.21082709 0.035854172 -8.1448966 0 190000 -8.1448967 -8.1448967 0.024215769 0.0099922456 0.033334967 0.029320094 -8.1448967 0 190100 -8.1448967 -8.1448967 0.0026816043 0.0033965428 6.2063473e-05 0.0045862066 -8.1448967 0 190200 -8.1448967 -8.1448967 -0.00060553178 -0.0015227755 -0.00046694177 0.00017312196 -8.1448967 0 190293 -8.1448967 -8.1448967 -0.0011967846 -0.0011110929 -0.0011356292 -0.0013436317 -8.1448967 0 Loop time of 8.07397 on 1 procs for 493 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14485639966 -8.14489668711 -8.14489668711 Force two-norm initial, final = 0.0234608 5.67497e-06 Force max component initial, final = 0.0229295 3.62544e-06 Final line search alpha, max atom move = 1 3.62544e-06 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3527 | 7.3527 | 7.3527 | 0.0 | 91.07 Neigh | 0.049763 | 0.049763 | 0.049763 | 0.0 | 0.62 Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 2.57 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.0027177 | 0.0027177 | 0.0027177 | 0.0 | 0.03 Other | | 0.4614 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 190293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190293 -8.144256 -8.144256 1.3797065 -0.36715829 0.13741663 4.3688611 -8.144256 0 190300 -8.1442633 -8.1442633 -0.03778759 -0.10120795 -0.028536357 0.016381538 -8.1442633 0 190400 -8.1442669 -8.1442669 0.035464501 -0.066369022 0.085485201 0.087277325 -8.1442669 0 190500 -8.1442669 -8.1442669 0.0031485666 0.001708895 0.007234368 0.00050243676 -8.1442669 0 190600 -8.1442669 -8.1442669 -0.0015752939 -0.0012675164 -0.0019611939 -0.0014971714 -8.1442669 0 190700 -8.1442669 -8.1442669 -7.1204265e-05 -0.00097050566 -0.00035683578 0.0011137286 -8.1442669 0 190705 -8.1442669 -8.1442669 0.0001429062 0.0003583246 0.0003543716 -0.0002839776 -8.1442669 0 Loop time of 6.82318 on 1 procs for 412 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 = -8.14425600468 -8.14426688375 -8.14426688375 Force two-norm initial, final = 0.0120638 1.58565e-06 Force max component initial, final = 0.0117899 9.67067e-07 Final line search alpha, max atom move = 1 9.67067e-07 Iterations, force evaluations = 412 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4985 | 6.4985 | 6.4985 | 0.0 | 95.24 Neigh | 0.023076 | 0.023076 | 0.023076 | 0.0 | 0.34 Comm | 0.074027 | 0.074027 | 0.074027 | 0.0 | 1.08 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.2265 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 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 : 190705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190705 -8.1442106 -8.1442106 0.1255251 -0.059716803 0.05304091 0.3832512 -8.1442106 0 190800 -8.1442107 -8.1442107 0.00094099098 0.0029417872 0.0056029278 -0.0057217421 -8.1442107 0 190900 -8.1442107 -8.1442107 0.00011695663 0.00032626198 -0.00039081414 0.00041542205 -8.1442107 0 190966 -8.1442107 -8.1442107 3.4004559e-06 1.1468247e-05 -1.3937262e-06 1.2684654e-07 -8.1442107 0 Loop time of 4.12667 on 1 procs for 261 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 = -8.14421058891 -8.144210674 -8.144210674 Force two-norm initial, final = 0.0010759 3.19998e-08 Force max component initial, final = 0.00103434 3.09513e-08 Final line search alpha, max atom move = 1 3.09513e-08 Iterations, force evaluations = 261 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0305 | 4.0305 | 4.0305 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095458 | 0.0095458 | 0.0095458 | 0.0 | 0.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.01 Other | | 0.08595 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 190966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190966 -8.1447202 -8.1447202 -1.1143165 0.20214789 -0.04466563 -3.5004316 -8.1447202 0 191000 -8.1447271 -8.1447271 0.10980708 0.32352186 -0.19320526 0.19910462 -8.1447271 0 191100 -8.1447275 -8.1447275 -0.0078533797 0.0073069599 -0.00048683139 -0.030380268 -8.1447275 0 191200 -8.1447275 -8.1447275 -6.4909567e-05 -0.00020182473 -0.0001359382 0.00014303423 -8.1447275 0 191277 -8.1447275 -8.1447275 1.2079125e-05 2.0437217e-05 1.7547764e-05 -1.7476068e-06 -8.1447275 0 Loop time of 4.90058 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14472020649 -8.1447274522 -8.1447274522 Force two-norm initial, final = 0.00964504 1.04074e-07 Force max component initial, final = 0.00944719 5.51536e-08 Final line search alpha, max atom move = 1 5.51536e-08 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7795 | 4.7795 | 4.7795 | 0.0 | 97.53 Neigh | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.36 Comm | 0.048224 | 0.048224 | 0.048224 | 0.0 | 0.98 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.05452 | | | 1.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 191277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191277 -8.145795 -8.145795 -2.3044918 0.51987341 -0.11252236 -7.3208265 -8.145795 0 191300 -8.1458229 -8.1458229 0.83919192 -0.099956399 1.6047803 1.0127518 -8.1458229 0 191400 -8.1458268 -8.1458268 0.027749522 0.14602042 0.07083891 -0.13361076 -8.1458268 0 191500 -8.145827 -8.145827 0.0056692116 -0.10257126 0.075575997 0.044002901 -8.145827 0 191600 -8.1458271 -8.1458271 0.0055143901 0.010356923 0.035513201 -0.029326953 -8.1458271 0 191700 -8.1458271 -8.1458271 0.00026866757 -0.0015970483 0.0017467232 0.00065632789 -8.1458271 0 191800 -8.1458271 -8.1458271 0.00033395911 -0.0021333806 -0.0013097035 0.0044449613 -8.1458271 0 191899 -8.1458271 -8.1458271 -4.2232839e-05 -0.00046092543 -2.4717628e-05 0.00035894454 -8.1458271 0 Loop time of 9.82212 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14579497443 -8.14582709946 -8.14582709946 Force two-norm initial, final = 0.0201849 1.61773e-06 Force max component initial, final = 0.0197566 1.24372e-06 Final line search alpha, max atom move = 1 1.24372e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1986 | 9.1986 | 9.1986 | 0.0 | 93.65 Neigh | 0.043557 | 0.043557 | 0.043557 | 0.0 | 0.44 Comm | 0.25553 | 0.25553 | 0.25553 | 0.0 | 2.60 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.01 Other | | 0.3228 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 191899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191899 -8.1474585 -8.1474585 -3.5051067 0.79587999 -0.19310173 -11.118098 -8.1474585 0 191900 -8.1474619 -8.1474619 1.4873771 2.4976407 2.1085457 -0.14405523 -8.1474619 0 192000 -8.1475328 -8.1475328 0.1848293 -0.062609925 0.65811425 -0.041016419 -8.1475328 0 192100 -8.1475337 -8.1475337 0.034818569 0.09517919 -0.089312322 0.098588839 -8.1475337 0 192200 -8.1475338 -8.1475338 -0.017277379 -0.027916283 -0.011345363 -0.012570489 -8.1475338 0 192300 -8.1475338 -8.1475338 -0.0026467918 0.0072335962 0.0026993533 -0.017873325 -8.1475338 0 192400 -8.1475338 -8.1475338 7.8166913e-05 0.00028335299 0.00014625678 -0.00019510903 -8.1475338 0 192500 -8.1475338 -8.1475338 2.467577e-05 3.3461213e-05 2.1991044e-05 1.8575052e-05 -8.1475338 0 192569 -8.1475338 -8.1475338 3.8912653e-06 2.9757531e-06 3.6233291e-06 5.0747136e-06 -8.1475338 0 Loop time of 10.581 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 = -8.14745854236 -8.14753378148 -8.14753378148 Force two-norm initial, final = 0.0306519 1.86939e-08 Force max component initial, final = 0.0300001 1.36931e-08 Final line search alpha, max atom move = 1 1.36931e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4182 | 9.4182 | 9.4182 | 0.0 | 89.01 Neigh | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.20 Comm | 0.24945 | 0.24945 | 0.24945 | 0.0 | 2.36 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.01 Other | | 0.89 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 192569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192569 -8.1497399 -8.1497399 -4.7113708 0.94958372 -0.26088671 -14.822809 -8.1497399 0 192600 -8.1498661 -8.1498661 -2.062433 -2.5375875 -0.39402488 -3.2556867 -8.1498661 0 192700 -8.149876 -8.149876 -0.0065369229 -0.026573109 0.057750632 -0.050788292 -8.149876 0 192800 -8.1498763 -8.1498763 -0.0047363088 0.039936886 -0.096566139 0.042420327 -8.1498763 0 192900 -8.1498764 -8.1498764 -0.029683586 -0.06689762 0.03033994 -0.052493077 -8.1498764 0 193000 -8.1498765 -8.1498765 -0.0013459711 -0.0030242171 -0.005378534 0.0043648379 -8.1498765 0 193100 -8.1498765 -8.1498765 -0.00021086925 -0.0010919462 -0.00047749693 0.0009368354 -8.1498765 0 193102 -8.1498765 -8.1498765 -0.00029134402 -0.00022319361 -0.00014099698 -0.00050984146 -8.1498765 0 Loop time of 8.48922 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14973991383 -8.14987649353 -8.14987649353 Force two-norm initial, final = 0.0408479 1.79802e-06 Force max component initial, final = 0.0399882 1.37541e-06 Final line search alpha, max atom move = 1 1.37541e-06 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7659 | 7.7659 | 7.7659 | 0.0 | 91.48 Neigh | 0.0503 | 0.0503 | 0.0503 | 0.0 | 0.59 Comm | 0.21619 | 0.21619 | 0.21619 | 0.0 | 2.55 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.01 Other | | 0.4555 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 193102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193102 -8.1526733 -8.1526733 -5.8855343 1.1114093 -0.2992392 -18.468773 -8.1526733 0 193200 -8.1528889 -8.1528889 0.019890158 -0.23619235 -0.13021386 0.42607669 -8.1528889 0 193300 -8.1528897 -8.1528897 0.017884559 0.0031473291 0.026191272 0.024315076 -8.1528897 0 193400 -8.1528898 -8.1528898 0.008810711 0.009644082 0.0095918547 0.0071961963 -8.1528898 0 193500 -8.1528898 -8.1528898 -0.00095024586 -0.0034245362 0.0021278552 -0.0015540565 -8.1528898 0 193600 -8.1528898 -8.1528898 -0.0026943687 -0.0042838285 -0.00077457348 -0.0030247042 -8.1528898 0 193700 -8.1528898 -8.1528898 -4.5599224e-05 -3.9706548e-05 -5.2601995e-05 -4.448913e-05 -8.1528898 0 193767 -8.1528898 -8.1528898 4.9006823e-06 -1.0230564e-05 3.1206192e-06 2.1811991e-05 -8.1528898 0 Loop time of 11.1049 on 1 procs for 665 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15267333847 -8.15288978853 -8.15288978853 Force two-norm initial, final = 0.0508831 6.55933e-08 Force max component initial, final = 0.04981 5.88261e-08 Final line search alpha, max atom move = 1 5.88261e-08 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9167 | 9.9167 | 9.9167 | 0.0 | 89.30 Neigh | 0.025835 | 0.025835 | 0.025835 | 0.0 | 0.23 Comm | 0.27808 | 0.27808 | 0.27808 | 0.0 | 2.50 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.046263 | 0.046263 | 0.046263 | 0.0 | 0.42 Other | | 0.8378 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 193767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193767 -8.1562981 -8.1562981 -7.0622418 1.1816911 -0.31857755 -22.049839 -8.1562981 0 193800 -8.1565904 -8.1565904 -4.0543055 -3.0278937 -3.8752541 -5.2597687 -8.1565904 0 193900 -8.156613 -8.156613 -0.074607881 -0.10135153 0.043798605 -0.16627072 -8.156613 0 194000 -8.1566131 -8.1566131 -0.0047667587 -0.0099247517 -0.0033151618 -0.0010603627 -8.1566131 0 194100 -8.1566131 -8.1566131 -0.00040634519 -0.00011304323 -0.00073769235 -0.00036829999 -8.1566131 0 194200 -8.1566131 -8.1566131 -0.00061228754 -0.00060003208 -9.6145053e-05 -0.0011406855 -8.1566131 0 194300 -8.1566131 -8.1566131 -1.8936292e-05 -2.431052e-05 -2.0407934e-05 -1.2090422e-05 -8.1566131 0 194394 -8.1566131 -8.1566131 -4.0779673e-05 -4.6029338e-05 -1.7260684e-05 -5.9048998e-05 -8.1566131 0 Loop time of 9.59903 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 = -8.15629807237 -8.15661307607 -8.15661307607 Force two-norm initial, final = 0.0607265 2.12348e-07 Force max component initial, final = 0.0594471 1.59197e-07 Final line search alpha, max atom move = 1 1.59197e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0292 | 9.0292 | 9.0292 | 0.0 | 94.06 Neigh | 0.075983 | 0.075983 | 0.075983 | 0.0 | 0.79 Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 1.39 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 0.3584 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 194394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194394 -8.1606511 -8.1606511 -8.2827339 1.0943251 -0.34504727 -25.59748 -8.1606511 0 194400 -8.1609327 -8.1609327 1.134147 2.6166087 2.768856 -1.9830235 -8.1609327 0 194500 -8.1610791 -8.1610791 0.35407465 0.46902547 0.24128536 0.35191313 -8.1610791 0 194600 -8.1610802 -8.1610802 -0.10464443 -0.35188156 -0.11639191 0.15434018 -8.1610802 0 194700 -8.1610815 -8.1610815 0.056880109 0.13238485 0.088852868 -0.050597389 -8.1610815 0 194800 -8.161083 -8.161083 0.0099038041 0.023391555 -0.013989449 0.020309306 -8.161083 0 194900 -8.1610831 -8.1610831 0.025371308 0.055310675 -0.0025244417 0.023327689 -8.1610831 0 195000 -8.1610831 -8.1610831 0.017983747 0.020023554 0.011922877 0.022004809 -8.1610831 0 195100 -8.1610831 -8.1610831 -0.0082717759 -0.0072822643 -0.0077793282 -0.0097537353 -8.1610831 0 195194 -8.1610831 -8.1610831 -0.00045449862 -0.00055465683 -0.00046604049 -0.00034279852 -8.1610831 0 Loop time of 12.7106 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 = -8.16065105448 -8.16108309479 -8.16108309479 Force two-norm initial, final = 0.0704539 2.18573e-06 Force max component initial, final = 0.0689826 1.49394e-06 Final line search alpha, max atom move = 1 1.49394e-06 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.047 | 12.047 | 12.047 | 0.0 | 94.78 Neigh | 0.05409 | 0.05409 | 0.05409 | 0.0 | 0.43 Comm | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.98 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.018043 | 0.018043 | 0.018043 | 0.0 | 0.14 Other | | 0.4674 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195194 -8.1657525 -8.1657525 -9.4086894 0.8584375 -0.28445812 -28.800048 -8.1657525 0 195200 -8.1661173 -8.1661173 1.2494759 3.0049486 3.0782398 -2.3347606 -8.1661173 0 195300 -8.1663059 -8.1663059 -0.08539737 -0.21865052 -0.061226671 0.023685082 -8.1663059 0 195400 -8.1663077 -8.1663077 -0.060798358 -0.2169222 0.006256364 0.028270759 -8.1663077 0 195500 -8.1663091 -8.1663091 -0.10451098 -0.24115968 0.045785919 -0.11815918 -8.1663091 0 195600 -8.1663105 -8.1663105 -0.064076633 -0.096195546 -0.075616818 -0.020417537 -8.1663105 0 195700 -8.1663106 -8.1663106 0.020177192 0.01377057 0.025030076 0.021730928 -8.1663106 0 195800 -8.1663106 -8.1663106 -0.00022002359 0.0028460563 -0.001252624 -0.002253503 -8.1663106 0 195900 -8.1663106 -8.1663106 0.00038848654 0.00040196786 0.00035004955 0.0004134422 -8.1663106 0 196000 -8.1663106 -8.1663106 0.00053606096 -0.00011027804 0.00076532739 0.00095313354 -8.1663106 0 196100 -8.1663106 -8.1663106 -2.2260055e-06 2.0106504e-05 1.3575779e-05 -4.0360299e-05 -8.1663106 0 196130 -8.1663106 -8.1663106 -1.4328975e-07 1.059132e-06 -2.1646372e-06 6.7563601e-07 -8.1663106 0 Loop time of 14.8154 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 = -8.16575248257 -8.16631064199 -8.16631064199 Force two-norm initial, final = 0.0792321 8.30728e-09 Force max component initial, final = 0.0775755 5.82786e-09 Final line search alpha, max atom move = 1 5.82786e-09 Iterations, force evaluations = 936 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.002 | 13.002 | 13.002 | 0.0 | 87.76 Neigh | 0.1522 | 0.1522 | 0.1522 | 0.0 | 1.03 Comm | 0.41022 | 0.41022 | 0.41022 | 0.0 | 2.77 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.018278 | 0.018278 | 0.018278 | 0.0 | 0.12 Other | | 1.232 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 196130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196130 -8.1715693 -8.1715693 -10.406599 0.39736846 -0.13308968 -31.484077 -8.1715693 0 196200 -8.1722338 -8.1722338 0.14077869 1.4171974 -0.035504023 -0.9593573 -8.1722338 0 196300 -8.1722451 -8.1722451 0.18757008 0.30907332 0.23908386 0.014553055 -8.1722451 0 196400 -8.1722475 -8.1722475 0.11127942 0.27685026 -0.30267691 0.35966491 -8.1722475 0 196500 -8.1722495 -8.1722495 -0.33639682 -0.23978007 0.1173565 -0.88676688 -8.1722495 0 196600 -8.1722498 -8.1722498 -0.05094888 -0.055461229 -0.055235727 -0.042149683 -8.1722498 0 196700 -8.1722498 -8.1722498 -0.0034024195 0.0011501317 -0.00019454829 -0.011162842 -8.1722498 0 196800 -8.1722498 -8.1722498 0.0040401547 0.0065720029 0.0084632898 -0.0029148285 -8.1722498 0 196900 -8.1722498 -8.1722498 -0.00012084034 -4.0546918e-05 4.3101628e-05 -0.00036507574 -8.1722498 0 196975 -8.1722498 -8.1722498 1.0627886e-05 0.00019306948 3.6936838e-05 -0.00019812266 -8.1722498 0 Loop time of 13.4748 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 = -8.17156926587 -8.17224984588 -8.17224984588 Force two-norm initial, final = 0.0865876 9.6245e-07 Force max component initial, final = 0.0847594 5.3339e-07 Final line search alpha, max atom move = 1 5.3339e-07 Iterations, force evaluations = 845 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.415 | 12.415 | 12.415 | 0.0 | 92.13 Neigh | 0.14584 | 0.14584 | 0.14584 | 0.0 | 1.08 Comm | 0.17887 | 0.17887 | 0.17887 | 0.0 | 1.33 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 0.01 Other | | 0.7331 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196975 -8.177977 -8.177977 -11.155705 -0.39913691 0.1657621 -33.233739 -8.177977 0 197000 -8.1786575 -8.1786575 -0.68985502 -4.871847 0.47669233 2.3255896 -8.1786575 0 197100 -8.178749 -8.178749 -0.32895843 -0.51295707 -0.33988454 -0.13403368 -8.178749 0 197200 -8.1787495 -8.1787495 -0.0063804948 0.0088683196 0.040456637 -0.068466441 -8.1787495 0 197300 -8.1787496 -8.1787496 -0.016662052 0.052046782 0.031620086 -0.13365302 -8.1787496 0 197400 -8.1787496 -8.1787496 0.00099798667 0.0071509594 -0.0037858807 -0.00037111871 -8.1787496 0 197500 -8.1787496 -8.1787496 0.001966533 -2.4157247e-05 0.007840161 -0.0019164049 -8.1787496 0 197600 -8.1787496 -8.1787496 -0.0014981567 -0.013247672 0.010582149 -0.001828947 -8.1787496 0 197700 -8.1787496 -8.1787496 -0.00027236734 1.0130793e-06 -8.517318e-05 -0.00073294192 -8.1787496 0 197800 -8.1787496 -8.1787496 0.00015211895 -3.6293404e-05 0.00025454333 0.00023810691 -8.1787496 0 197818 -8.1787496 -8.1787496 0.00013935992 0.00013209636 0.00017460846 0.00011137495 -8.1787496 0 Loop time of 13.4383 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17797702734 -8.1787495999 -8.1787495999 Force two-norm initial, final = 0.0914083 6.75807e-07 Force max component initial, final = 0.0894177 4.69543e-07 Final line search alpha, max atom move = 1 4.69543e-07 Iterations, force evaluations = 843 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.465 | 12.465 | 12.465 | 0.0 | 92.76 Neigh | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.99 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 1.00 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.17 Other | | 0.6827 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 197818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197818 -8.1846889 -8.1846889 -11.407041 -1.5361801 0.69630728 -33.38125 -8.1846889 0 197900 -8.1854636 -8.1854636 0.4600707 0.44173024 -0.14513911 1.083621 -8.1854636 0 198000 -8.1854759 -8.1854759 0.65187318 0.75700108 1.0404809 0.15813751 -8.1854759 0 198100 -8.1854792 -8.1854792 -0.083733418 0.26456727 -0.37023507 -0.14553245 -8.1854792 0 198200 -8.1854801 -8.1854801 -0.1528534 -0.19368088 -0.10915287 -0.15572645 -8.1854801 0 198300 -8.1854802 -8.1854802 0.0044141907 0.012633292 0.0099857531 -0.009376473 -8.1854802 0 198400 -8.1854802 -8.1854802 -5.8499647e-05 0.00038703085 0.00061024523 -0.001172775 -8.1854802 0 198500 -8.1854802 -8.1854802 -0.0027199155 -0.0011683003 -0.0011955524 -0.0057958939 -8.1854802 0 198600 -8.1854802 -8.1854802 -3.1502722e-05 -2.4668342e-05 8.4321975e-06 -7.8272021e-05 -8.1854802 0 198668 -8.1854802 -8.1854802 2.5476612e-05 5.1570477e-05 4.4012386e-05 -1.9153026e-05 -8.1854802 0 Loop time of 13.5318 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 = -8.18468887398 -8.18548020157 -8.18548020157 Force two-norm initial, final = 0.091933 1.91761e-07 Force max component initial, final = 0.0897608 1.38573e-07 Final line search alpha, max atom move = 1 1.38573e-07 Iterations, force evaluations = 850 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 94.25 Neigh | 0.08167 | 0.08167 | 0.08167 | 0.0 | 0.60 Comm | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.97 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.01 Other | | 0.564 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 30 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 : 198668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198668 -8.191182 -8.191182 -10.777959 -2.8737706 1.558666 -31.018774 -8.191182 0 198700 -8.1918112 -8.1918112 1.3539258 2.2422904 0.50099908 1.3184881 -8.1918112 0 198800 -8.1918654 -8.1918654 -0.20528979 0.026241934 -0.26597258 -0.37613874 -8.1918654 0 198900 -8.1918696 -8.1918696 -0.07722445 -0.20117535 -0.0099762042 -0.020521799 -8.1918696 0 199000 -8.1918702 -8.1918702 -0.037727061 0.0019820409 -0.034816101 -0.080347122 -8.1918702 0 199100 -8.1918706 -8.1918706 -0.027741328 -0.044081692 -0.018660651 -0.02048164 -8.1918706 0 199200 -8.1918706 -8.1918706 0.014377162 0.04368992 0.020387613 -0.020946046 -8.1918706 0 199300 -8.1918706 -8.1918706 0.00064628109 -0.00046949228 -0.021930623 0.024338958 -8.1918706 0 199400 -8.1918706 -8.1918706 0.005072322 0.0069480869 0.0069193367 0.0013495425 -8.1918706 0 199500 -8.1918707 -8.1918707 0.0023395173 -0.00023563054 0.0039794597 0.0032747227 -8.1918707 0 199600 -8.1918707 -8.1918707 6.6801593e-05 -0.00016841204 -3.8408361e-05 0.00040722518 -8.1918707 0 199678 -8.1918707 -8.1918707 -2.8262254e-06 -3.4591288e-06 1.4064642e-06 -6.4260115e-06 -8.1918707 0 Loop time of 16.1011 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 = -8.19118204514 -8.19187065025 -8.19187065025 Force two-norm initial, final = 0.0857929 2.69119e-08 Force max component initial, final = 0.0833594 1.72709e-08 Final line search alpha, max atom move = 1 1.72709e-08 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.546 | 14.546 | 14.546 | 0.0 | 90.34 Neigh | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.76 Comm | 0.3817 | 0.3817 | 0.3817 | 0.0 | 2.37 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.01 Other | | 1.048 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 199678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199678 -8.1966664 -8.1966664 -8.9350617 -4.3555624 2.8223105 -25.271933 -8.1966664 0 199700 -8.197072 -8.197072 0.59903428 1.0805784 0.032170563 0.6843539 -8.197072 0 199800 -8.1971213 -8.1971213 0.043248902 0.065326217 0.056386818 0.0080336719 -8.1971213 0 199900 -8.1971215 -8.1971215 -0.052432554 -0.070022962 -0.037364223 -0.049910479 -8.1971215 0 200000 -8.1971216 -8.1971216 0.04148737 0.015616273 0.054173909 0.054671929 -8.1971216 0 200100 -8.1971216 -8.1971216 -0.00013675734 0.00030476031 -0.00032564949 -0.00038938284 -8.1971216 0 200200 -8.1971216 -8.1971216 0.00046913339 0.00013781115 0.00021178482 0.0010578042 -8.1971216 0 200236 -8.1971216 -8.1971216 -0.00025516179 -0.00011934296 0.00011000483 -0.00075614725 -8.1971216 0 Loop time of 8.93751 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 = -8.19666635863 -8.19712157208 -8.19712157208 Force two-norm initial, final = 0.0709348 2.08275e-06 Force max component initial, final = 0.06788 2.0312e-06 Final line search alpha, max atom move = 1 2.0312e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2763 | 8.2763 | 8.2763 | 0.0 | 92.60 Neigh | 0.053148 | 0.053148 | 0.053148 | 0.0 | 0.59 Comm | 0.075118 | 0.075118 | 0.075118 | 0.0 | 0.84 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.01 Other | | 0.5315 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 200236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200236 -8.2002407 -8.2002407 -5.7283504 -5.6826213 4.4175936 -15.920024 -8.2002407 0 200300 -8.2004161 -8.2004161 0.21161418 1.1370716 -0.25378608 -0.24844292 -8.2004161 0 200400 -8.200419 -8.200419 -0.041587791 -0.070803813 0.028079583 -0.082039142 -8.200419 0 200500 -8.2004191 -8.2004191 0.022006019 -0.030491994 0.044784405 0.051725645 -8.2004191 0 200600 -8.2004191 -8.2004191 -0.0024161094 0.00032472941 -0.0065557281 -0.0010173296 -8.2004191 0 200700 -8.2004191 -8.2004191 -0.00012084889 -0.00093112244 0.0018785622 -0.0013099864 -8.2004191 0 200800 -8.2004191 -8.2004191 5.0513313e-05 7.7889113e-05 2.2279577e-05 5.1371251e-05 -8.2004191 0 200900 -8.2004191 -8.2004191 -1.0387573e-05 -5.0796777e-05 9.6184476e-06 1.0015609e-05 -8.2004191 0 200940 -8.2004191 -8.2004191 3.1286741e-07 1.0793823e-06 -6.3283862e-07 4.9205852e-07 -8.2004191 0 Loop time of 11.1811 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20024071372 -8.20041912733 -8.20041912733 Force two-norm initial, final = 0.0479036 7.52674e-09 Force max component initial, final = 0.0427436 2.89754e-09 Final line search alpha, max atom move = 0.5 1.44877e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 94.62 Neigh | 0.029054 | 0.029054 | 0.029054 | 0.0 | 0.26 Comm | 0.20188 | 0.20188 | 0.20188 | 0.0 | 1.81 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.042435 | 0.042435 | 0.042435 | 0.0 | 0.38 Other | | 0.3277 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200940 -8.2013225 -8.2013225 -1.7548246 -6.7465032 5.9518961 -4.4698667 -8.2013225 0 201000 -8.2013387 -8.2013387 -0.055780198 -0.048272593 -0.036324023 -0.082743978 -8.2013387 0 201100 -8.2013389 -8.2013389 0.0047531613 0.010474803 0.0021607317 0.0016239492 -8.2013389 0 201200 -8.2013389 -8.2013389 8.1790348e-05 0.00038007666 -0.00033079212 0.0001960865 -8.2013389 0 201262 -8.2013389 -8.2013389 -2.1648586e-05 -7.2059597e-05 2.3373443e-06 4.7764962e-06 -8.2013389 0 Loop time of 5.07646 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.201322456 -8.20133886481 -8.20133886481 Force two-norm initial, final = 0.0271051 1.96756e-07 Force max component initial, final = 0.0181093 1.93446e-07 Final line search alpha, max atom move = 1 1.93446e-07 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6714 | 4.6714 | 4.6714 | 0.0 | 92.02 Neigh | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 0.05 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 2.16 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.41 Other | | 0.2717 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 201262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201262 -8.2000669 -8.2000669 2.2236702 -7.0068255 7.0779102 6.5999259 -8.2000669 0 201300 -8.2000972 -8.2000972 0.1773558 0.24047729 0.21958071 0.072009391 -8.2000972 0 201400 -8.2000985 -8.2000985 0.030324966 0.047933753 -0.037864272 0.080905416 -8.2000985 0 201500 -8.2000986 -8.2000986 0.0041126991 -0.016080751 0.011969327 0.016449521 -8.2000986 0 201600 -8.2000986 -8.2000986 -0.0066277765 0.0039255523 -0.03369997 0.0098910879 -8.2000986 0 201700 -8.2000986 -8.2000986 -0.0010902723 0.0030560266 0.0048818785 -0.011208722 -8.2000986 0 201800 -8.2000986 -8.2000986 -0.0046442785 -0.0056307224 -0.0082097253 -9.2387747e-05 -8.2000986 0 201900 -8.2000986 -8.2000986 0.0008242932 0.00076002468 0.00040587247 0.0013069825 -8.2000986 0 202000 -8.2000986 -8.2000986 -0.00052999702 0.00037102732 -0.00099128421 -0.00096973416 -8.2000986 0 202100 -8.2000986 -8.2000986 -4.937735e-05 -5.7652996e-05 -4.2364566e-05 -4.8114487e-05 -8.2000986 0 202200 -8.2000986 -8.2000986 -2.1911302e-05 -4.4258014e-05 -1.8408231e-05 -3.0676605e-06 -8.2000986 0 202255 -8.2000986 -8.2000986 -7.8349813e-06 -1.0602366e-05 -7.6777698e-06 -5.2248083e-06 -8.2000986 0 Loop time of 15.7167 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 = -8.20006693584 -8.20009862682 -8.20009862682 Force two-norm initial, final = 0.0323213 4.24318e-08 Force max component initial, final = 0.0189975 2.84663e-08 Final line search alpha, max atom move = 1 2.84663e-08 Iterations, force evaluations = 993 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.751 | 14.751 | 14.751 | 0.0 | 93.85 Neigh | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.14 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.96 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.022647 | 0.022647 | 0.022647 | 0.0 | 0.14 Other | | 0.7705 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 202255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202255 -8.1970172 -8.1970172 5.678636 1.113456 0.25030094 15.672151 -8.1970172 0 202300 -8.1971628 -8.1971628 0.05435498 -0.31264842 0.33423442 0.14147894 -8.1971628 0 202400 -8.1971674 -8.1971674 -0.035332627 0.18309175 -0.2090595 -0.080030124 -8.1971674 0 202500 -8.197168 -8.197168 0.0094629955 -0.076294171 0.038353439 0.066329718 -8.197168 0 202600 -8.197168 -8.197168 -0.023574973 -0.048978209 0.0061113939 -0.027858105 -8.197168 0 202700 -8.197168 -8.197168 0.03124779 0.034455414 0.036100505 0.023187451 -8.197168 0 202800 -8.197168 -8.197168 0.01949285 0.0076588214 0.0074718114 0.043347917 -8.197168 0 202900 -8.197168 -8.197168 0.00037228314 -0.0036513287 -0.0040542493 0.0088224274 -8.197168 0 203000 -8.197168 -8.197168 -0.00020929391 0.00015384651 -0.00055471975 -0.0002270085 -8.197168 0 203008 -8.197168 -8.197168 -0.00075141146 -0.0006648031 -0.0013034315 -0.00028599975 -8.197168 0 Loop time of 11.9874 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 = -8.19701719562 -8.19716801863 -8.19716801863 Force two-norm initial, final = 0.0432583 4.07262e-06 Force max component initial, final = 0.0420686 3.4997e-06 Final line search alpha, max atom move = 1 3.4997e-06 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.404 | 11.404 | 11.404 | 0.0 | 95.14 Neigh | 0.024845 | 0.024845 | 0.024845 | 0.0 | 0.21 Comm | 0.24039 | 0.24039 | 0.24039 | 0.0 | 2.01 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.01 Other | | 0.316 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203008 -8.1938232 -8.1938232 6.064426 -5.9569052 6.7088353 17.441348 -8.1938232 0 203100 -8.1940077 -8.1940077 0.012609348 -0.020478955 0.030562424 0.027744575 -8.1940077 0 203200 -8.1940079 -8.1940079 0.012750189 0.031494755 -0.0094583375 0.016214149 -8.1940079 0 203300 -8.194008 -8.194008 0.0090410169 0.0082291449 0.022449039 -0.0035551334 -8.194008 0 203400 -8.194008 -8.194008 9.7157708e-05 0.00036533642 0.00093662022 -0.0010104835 -8.194008 0 203468 -8.194008 -8.194008 1.9376782e-05 0.00010553954 -4.7537595e-05 1.2839925e-07 -8.194008 0 Loop time of 7.33798 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19382324913 -8.19400795757 -8.19400795757 Force two-norm initial, final = 0.0537091 4.44827e-07 Force max component initial, final = 0.0468279 2.83485e-07 Final line search alpha, max atom move = 1 2.83485e-07 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8653 | 6.8653 | 6.8653 | 0.0 | 93.56 Neigh | 0.044669 | 0.044669 | 0.044669 | 0.0 | 0.61 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 1.63 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.3075 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 203468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203468 -8.1901218 -8.1901218 7.1651511 -5.2888205 6.3152664 20.469007 -8.1901218 0 203500 -8.1903508 -8.1903508 0.068479055 -2.3216801 1.9261904 0.60092682 -8.1903508 0 203600 -8.190367 -8.190367 -0.22447632 -0.36210739 -0.10322975 -0.20809182 -8.190367 0 203700 -8.1903676 -8.1903676 -0.024267032 -0.15425354 0.083522968 -0.0020705253 -8.1903676 0 203800 -8.190368 -8.190368 0.026053086 0.13745243 0.00049005885 -0.059783232 -8.190368 0 203900 -8.1903685 -8.1903685 0.010034141 0.030263894 -0.0048060012 0.0046445317 -8.1903685 0 204000 -8.1903685 -8.1903685 0.0020177152 0.0054196289 -0.00081875894 0.0014522756 -8.1903685 0 204100 -8.1903685 -8.1903685 1.7944966e-05 3.3488004e-05 -2.2378611e-06 2.2584756e-05 -8.1903685 0 204174 -8.1903685 -8.1903685 -1.0505836e-09 4.0389544e-08 1.1300388e-08 -5.4841683e-08 -8.1903685 0 Loop time of 11.2447 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19012184206 -8.19036845181 -8.19036845181 Force two-norm initial, final = 0.0605209 3.60941e-09 Force max component initial, final = 0.0549699 8.90517e-10 Final line search alpha, max atom move = 0.5 4.45259e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.445 | 10.445 | 10.445 | 0.0 | 92.88 Neigh | 0.023122 | 0.023122 | 0.023122 | 0.0 | 0.21 Comm | 0.18595 | 0.18595 | 0.18595 | 0.0 | 1.65 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.5893 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 204174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204174 -8.1865595 -8.1865595 7.1569666 -4.4479896 5.5330359 20.385853 -8.1865595 0 204200 -8.1867837 -8.1867837 -0.023313474 -0.23327472 0.25455609 -0.091221796 -8.1867837 0 204300 -8.1867996 -8.1867996 0.29473326 0.52113011 0.11843808 0.24463159 -8.1867996 0 204400 -8.1867999 -8.1867999 -0.064637454 -0.021455032 -0.10094905 -0.071508279 -8.1867999 0 204500 -8.1868 -8.1868 0.011287405 0.020497343 0.0070187685 0.0063461022 -8.1868 0 204600 -8.1868001 -8.1868001 -0.00018935467 -0.00057881703 -0.00044723471 0.00045798772 -8.1868001 0 204700 -8.1868001 -8.1868001 -6.2694447e-06 -2.096548e-06 -3.1961647e-06 -1.3515621e-05 -8.1868001 0 204800 -8.1868001 -8.1868001 9.4186761e-07 1.31788e-06 1.3839646e-06 1.2375821e-07 -8.1868001 0 204886 -8.1868001 -8.1868001 -3.331005e-10 -7.7832948e-10 1.446237e-10 -3.6559571e-10 -8.1868001 0 Loop time of 11.3684 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18655948539 -8.18680005723 -8.18680005723 Force two-norm initial, final = 0.059248 3.69216e-11 Force max component initial, final = 0.0547623 8.98725e-12 Final line search alpha, max atom move = 0.5 4.49363e-12 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 93.65 Neigh | 0.048901 | 0.048901 | 0.048901 | 0.0 | 0.43 Comm | 0.068071 | 0.068071 | 0.068071 | 0.0 | 0.60 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.19 Other | | 0.5826 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 204886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204886 -8.1834483 -8.1834483 6.341472 -3.6368994 4.5351245 18.126191 -8.1834483 0 204900 -8.1836022 -8.1836022 0.87780289 -0.58368485 1.8247416 1.3923519 -8.1836022 0 205000 -8.1836375 -8.1836375 -0.14721769 -0.28051534 -0.13150711 -0.02963062 -8.1836375 0 205100 -8.183638 -8.183638 -0.05088525 0.043589669 0.02838138 -0.2246268 -8.183638 0 205200 -8.1836382 -8.1836382 -0.0095810583 -0.024873483 -0.015442916 0.011573224 -8.1836382 0 205300 -8.1836385 -8.1836385 0.01097404 0.017243988 0.020907636 -0.0052295024 -8.1836385 0 205400 -8.1836387 -8.1836387 -0.023543919 -0.044093399 0.033482305 -0.060020665 -8.1836387 0 205500 -8.1836387 -8.1836387 -0.0034761438 -0.0051905962 -0.0026352417 -0.0026025935 -8.1836387 0 205600 -8.1836387 -8.1836387 0.0047143926 -0.0033151084 7.4977165e-05 0.017383309 -8.1836387 0 205684 -8.1836387 -8.1836387 1.6136281e-05 7.5387118e-06 8.7515544e-05 -4.6645414e-05 -8.1836387 0 Loop time of 12.716 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 = -8.18344828507 -8.18363868941 -8.18363868941 Force two-norm initial, final = 0.0522693 3.5077e-07 Force max component initial, final = 0.0487065 2.35214e-07 Final line search alpha, max atom move = 1 2.35214e-07 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.636 | 11.636 | 11.636 | 0.0 | 91.51 Neigh | 0.092653 | 0.092653 | 0.092653 | 0.0 | 0.73 Comm | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.65 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.16 Modify | 0.058837 | 0.058837 | 0.058837 | 0.0 | 0.46 Other | | 0.6978 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 205684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205684 -8.1809404 -8.1809404 5.1398284 -2.8369728 3.4712676 14.78519 -8.1809404 0 205700 -8.1810499 -8.1810499 -0.12831149 -0.45389552 -1.4014452 1.4704063 -8.1810499 0 205800 -8.1810674 -8.1810674 0.0046610524 -0.0096148842 -0.03862994 0.062227982 -8.1810674 0 205900 -8.1810675 -8.1810675 0.0050707265 0.0027925856 -0.0048455901 0.017265184 -8.1810675 0 206000 -8.1810675 -8.1810675 0.007330853 -0.0004389008 0.0089448535 0.013486606 -8.1810675 0 206100 -8.1810675 -8.1810675 0.00088941509 0.0021632068 0.00092005927 -0.00041502083 -8.1810675 0 206200 -8.1810676 -8.1810676 -3.1396915e-05 -3.1880644e-05 -1.6050191e-05 -4.6259909e-05 -8.1810676 0 206207 -8.1810676 -8.1810676 -1.6287735e-05 1.5539401e-05 -1.8241545e-05 -4.6161061e-05 -8.1810676 0 Loop time of 8.34227 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 = -8.18094035857 -8.18106755027 -8.18106755027 Force two-norm initial, final = 0.0424304 1.60904e-07 Force max component initial, final = 0.0397397 1.24069e-07 Final line search alpha, max atom move = 1 1.24069e-07 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7264 | 7.7264 | 7.7264 | 0.0 | 92.62 Neigh | 0.04631 | 0.04631 | 0.04631 | 0.0 | 0.56 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 1.85 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.01 Other | | 0.4138 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 206207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206207 -8.1791099 -8.1791099 3.7765867 -2.0009293 2.4693804 10.861309 -8.1791099 0 206300 -8.1791769 -8.1791769 0.13434115 0.21044636 0.31612363 -0.12354655 -8.1791769 0 206400 -8.1791788 -8.1791788 -0.064046497 0.039727027 -0.060709192 -0.17115733 -8.1791788 0 206500 -8.1791791 -8.1791791 -0.022889088 -0.020253473 -0.072967161 0.02455337 -8.1791791 0 206600 -8.1791793 -8.1791793 0.0043438897 0.0050782794 -0.0060961026 0.014049492 -8.1791793 0 206700 -8.1791793 -8.1791793 -0.00019042715 0.00010855596 0.000188593 -0.00086843041 -8.1791793 0 206715 -8.1791793 -8.1791793 -0.00026957723 -0.00012483552 -0.0011989833 0.00051508711 -8.1791793 0 Loop time of 8.04281 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17910994204 -8.17917927631 -8.17917927631 Force two-norm initial, final = 0.031083 3.79546e-06 Force max component initial, final = 0.0291996 3.22383e-06 Final line search alpha, max atom move = 1 3.22383e-06 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7483 | 7.7483 | 7.7483 | 0.0 | 96.34 Neigh | 0.0067301 | 0.0067301 | 0.0067301 | 0.0 | 0.08 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 1.45 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.1698 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 206715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206715 -8.1779906 -8.1779906 2.3111685 -1.2060061 1.466571 6.6729407 -8.1779906 0 206800 -8.1780152 -8.1780152 -0.18021494 -0.18802346 -0.25905391 -0.093567446 -8.1780152 0 206900 -8.1780163 -8.1780163 0.032936909 0.042181796 -0.051909316 0.10853825 -8.1780163 0 207000 -8.1780166 -8.1780166 0.062907387 0.059929612 -0.024262731 0.15305528 -8.1780166 0 207100 -8.1780171 -8.1780171 0.11561565 0.16055509 0.12340905 0.062882793 -8.1780171 0 207200 -8.1780171 -8.1780171 0.0064211535 0.0063880181 0.0018156278 0.011059815 -8.1780171 0 207300 -8.1780171 -8.1780171 -9.201112e-05 -0.00083047159 0.00025094521 0.00030349301 -8.1780171 0 207340 -8.1780171 -8.1780171 0.00022081961 -9.0731823e-05 0.00043621987 0.00031697079 -8.1780171 0 Loop time of 9.88065 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 = -8.17799055351 -8.17801714717 -8.17801714717 Force two-norm initial, final = 0.0190587 1.50919e-06 Force max component initial, final = 0.0179426 1.17305e-06 Final line search alpha, max atom move = 1 1.17305e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5106 | 9.5106 | 9.5106 | 0.0 | 96.25 Neigh | 0.024492 | 0.024492 | 0.024492 | 0.0 | 0.25 Comm | 0.096148 | 0.096148 | 0.096148 | 0.0 | 0.97 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.01 Other | | 0.2479 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 207340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207340 -8.1775956 -8.1775956 0.8400899 -0.43582792 0.52713242 2.4289652 -8.1775956 0 207400 -8.1775991 -8.1775991 -0.034198093 -0.023813507 -0.054179654 -0.024601118 -8.1775991 0 207500 -8.1775992 -8.1775992 -0.0099862988 -0.0056484763 -0.021967843 -0.0023425772 -8.1775992 0 207600 -8.1775992 -8.1775992 -0.00027849817 -0.0028207841 -0.00038572429 0.0023710139 -8.1775992 0 207700 -8.1775992 -8.1775992 -0.00043043479 -0.00018901514 -0.00070441398 -0.00039787526 -8.1775992 0 207800 -8.1775992 -8.1775992 5.7640368e-05 0.00016447399 -5.3835588e-06 1.3830677e-05 -8.1775992 0 207884 -8.1775992 -8.1775992 8.738741e-06 4.6650471e-06 8.8825767e-06 1.2668599e-05 -8.1775992 0 Loop time of 8.62217 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 = -8.17759557776 -8.1775992051 -8.1775992051 Force two-norm initial, final = 0.0069354 4.79808e-08 Force max component initial, final = 0.00653183 3.40676e-08 Final line search alpha, max atom move = 1 3.40676e-08 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1284 | 8.1284 | 8.1284 | 0.0 | 94.27 Neigh | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.02 Comm | 0.23591 | 0.23591 | 0.23591 | 0.0 | 2.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.01 Other | | 0.2552 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 207884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207884 -8.1779286 -8.1779286 -0.6029887 0.31201883 -0.36558316 -1.7554018 -8.1779286 0 207900 -8.1779302 -8.1779302 -0.56855258 -0.29917128 -0.69700527 -0.70948121 -8.1779302 0 208000 -8.1779305 -8.1779305 0.0022141332 0.0031306243 0.00096508349 0.0025466917 -8.1779305 0 208100 -8.1779305 -8.1779305 0.00017080949 -0.0023604719 0.0016142895 0.0012586109 -8.1779305 0 208133 -8.1779305 -8.1779305 -0.00027728169 -8.9459584e-05 -0.00069930776 -4.3077732e-05 -8.1779305 0 Loop time of 3.96011 on 1 procs for 249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17792864134 -8.17793046609 -8.17793046609 Force two-norm initial, final = 0.00499381 1.90264e-06 Force max component initial, final = 0.00472071 1.88056e-06 Final line search alpha, max atom move = 1 1.88056e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7926 | 3.7926 | 3.7926 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049938 | 0.049938 | 0.049938 | 0.0 | 1.26 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Other | | 0.117 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 208133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208133 -8.1789868 -8.1789868 -2.0467835 1.0123302 -1.2782042 -5.8744765 -8.1789868 0 208200 -8.1790075 -8.1790075 0.0011478213 0.0043577658 -0.0068406877 0.0059263858 -8.1790075 0 208300 -8.1790078 -8.1790078 -0.0093948183 -0.016295971 -0.015497919 0.0036094346 -8.1790078 0 208400 -8.1790078 -8.1790078 -0.0069356511 -0.0088018585 -0.0086175891 -0.0033875056 -8.1790078 0 208500 -8.1790078 -8.1790078 0.00015117532 0.00059796493 -0.00012378918 -2.0649784e-05 -8.1790078 0 208600 -8.1790078 -8.1790078 1.9490177e-05 -1.4556995e-05 5.52092e-05 1.7818328e-05 -8.1790078 0 208700 -8.1790078 -8.1790078 5.4588688e-06 6.744788e-06 1.6727776e-07 9.4645407e-06 -8.1790078 0 208707 -8.1790078 -8.1790078 1.3494549e-06 -5.4037783e-07 3.0369507e-06 1.5517919e-06 -8.1790078 0 Loop time of 9.0979 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17898682184 -8.179007809 -8.179007809 Force two-norm initial, final = 0.0167331 1.16996e-08 Force max component initial, final = 0.0157975 8.16616e-09 Final line search alpha, max atom move = 1 8.16616e-09 Iterations, force evaluations = 574 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6585 | 8.6585 | 8.6585 | 0.0 | 95.17 Neigh | 0.023051 | 0.023051 | 0.023051 | 0.0 | 0.25 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 1.35 Output | 0.020622 | 0.020622 | 0.020622 | 0.0 | 0.23 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.01 Other | | 0.2715 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 208707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208707 -8.1807537 -8.1807537 -3.4605491 1.6239043 -2.1837461 -9.8218056 -8.1807537 0 208800 -8.1808128 -8.1808128 0.028829884 -0.25285219 0.3523437 -0.013001854 -8.1808128 0 208900 -8.1808132 -8.1808132 0.014556009 0.019184565 0.065295587 -0.040812127 -8.1808132 0 209000 -8.1808133 -8.1808133 -0.017586712 0.0014358067 -0.026479654 -0.027716289 -8.1808133 0 209100 -8.1808133 -8.1808133 -0.06124366 -0.010192461 -0.021618346 -0.15192017 -8.1808133 0 209200 -8.1808134 -8.1808134 -0.00034668505 0.0092789557 0.0072413654 -0.017560376 -8.1808134 0 209300 -8.1808134 -8.1808134 0.0012099152 0.0021623686 0.0023139822 -0.00084660512 -8.1808134 0 209400 -8.1808134 -8.1808134 0.0016447705 0.0018656444 0.0017244608 0.0013442063 -8.1808134 0 209433 -8.1808134 -8.1808134 1.3077312e-05 2.6461493e-05 2.4331886e-06 1.0337253e-05 -8.1808134 0 Loop time of 11.5306 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 = -8.18075373723 -8.18081335053 -8.18081335053 Force two-norm initial, final = 0.0279712 1.47495e-07 Force max component initial, final = 0.02641 7.11389e-08 Final line search alpha, max atom move = 1 7.11389e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.799 | 10.799 | 10.799 | 0.0 | 93.66 Neigh | 0.024551 | 0.024551 | 0.024551 | 0.0 | 0.21 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 1.12 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.01 Other | | 0.5756 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 209433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209433 -8.1831971 -8.1831971 -4.6614926 2.3340805 -3.0361815 -13.282377 -8.1831971 0 209500 -8.1833065 -8.1833065 0.7548421 0.87928111 -0.17005382 1.555299 -8.1833065 0 209600 -8.1833091 -8.1833091 -0.01179276 0.00072114149 -0.042893384 0.0067939637 -8.1833091 0 209700 -8.1833091 -8.1833091 -0.0055885479 -0.036067813 0.0017598241 0.017542345 -8.1833091 0 209800 -8.1833091 -8.1833091 0.0013494661 0.002272426 0.0024149934 -0.000639021 -8.1833091 0 209900 -8.1833091 -8.1833091 0.0002961523 0.0008131617 0.0004036755 -0.0003283803 -8.1833091 0 209992 -8.1833091 -8.1833091 2.0839827e-05 0.00015489583 6.2930144e-05 -0.00015530649 -8.1833091 0 Loop time of 8.88684 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18319713886 -8.18330908333 -8.18330908333 Force two-norm initial, final = 0.0379429 6.61084e-07 Force max component initial, final = 0.0357093 4.17547e-07 Final line search alpha, max atom move = 1 4.17547e-07 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2803 | 8.2803 | 8.2803 | 0.0 | 93.18 Neigh | 0.0069368 | 0.0069368 | 0.0069368 | 0.0 | 0.08 Comm | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.70 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.01 Other | | 0.5363 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 209992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209992 -8.1862447 -8.1862447 -5.6967377 3.005107 -3.9130216 -16.182299 -8.1862447 0 210000 -8.1863572 -8.1863572 0.5392821 0.45688444 0.47360605 0.68735581 -8.1863572 0 210100 -8.1864132 -8.1864132 0.083878807 0.059034175 0.1764237 0.016178545 -8.1864132 0 210200 -8.186414 -8.186414 0.082534499 0.026452828 0.065834225 0.15531644 -8.186414 0 210300 -8.1864145 -8.1864145 0.12977096 0.0094006448 0.14507087 0.23484137 -8.1864145 0 210400 -8.1864148 -8.1864148 0.005743159 0.022460523 0.02126779 -0.026498836 -8.1864148 0 210500 -8.1864148 -8.1864148 0.0244213 0.021983065 0.034176792 0.017104042 -8.1864148 0 210600 -8.1864148 -8.1864148 0.0001521988 0.0020728393 0.000121361 -0.0017376039 -8.1864148 0 210700 -8.1864148 -8.1864148 6.7398095e-06 -1.3265832e-05 -0.00016226991 0.00019575517 -8.1864148 0 Loop time of 11.3022 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 = -8.18624469171 -8.18641480944 -8.18641480944 Force two-norm initial, final = 0.046435 9.97827e-07 Force max component initial, final = 0.0434961 5.26184e-07 Final line search alpha, max atom move = 1 5.26184e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.789 | 10.789 | 10.789 | 0.0 | 95.46 Neigh | 0.087187 | 0.087187 | 0.087187 | 0.0 | 0.77 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 1.11 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 0.2996 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 210700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210700 -8.1897485 -8.1897485 -6.3817305 3.7189293 -4.7353652 -18.128755 -8.1897485 0 210800 -8.1899661 -8.1899661 -0.13850979 -0.2583844 0.036243215 -0.19338818 -8.1899661 0 210900 -8.1899665 -8.1899665 0.029296719 -0.048672191 0.097757185 0.038805164 -8.1899665 0 211000 -8.1899666 -8.1899666 0.042241647 0.0016836921 0.091808174 0.033233076 -8.1899666 0 211100 -8.1899667 -8.1899667 -0.0046460243 0.0071075143 -0.024267458 0.0032218708 -8.1899667 0 211200 -8.1899667 -8.1899667 0.0064247369 0.010167039 0.0035668774 0.0055402943 -8.1899667 0 211300 -8.1899667 -8.1899667 -0.0031214475 -0.0046895456 -0.0010987696 -0.0035760273 -8.1899667 0 211400 -8.1899667 -8.1899667 0.00053297147 -0.0022476859 0.0020392384 0.0018073619 -8.1899667 0 211500 -8.1899667 -8.1899667 0.00025753216 0.00059179036 -0.00011240858 0.00029321468 -8.1899667 0 211584 -8.1899667 -8.1899667 8.9834441e-06 4.8029137e-06 1.4618186e-05 7.5292325e-06 -8.1899667 0 Loop time of 14.1195 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18974854791 -8.18996667006 -8.18996667006 Force two-norm initial, final = 0.0524219 4.74522e-08 Force max component initial, final = 0.048715 3.92725e-08 Final line search alpha, max atom move = 1 3.92725e-08 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 93.67 Neigh | 0.095226 | 0.095226 | 0.095226 | 0.0 | 0.67 Comm | 0.24941 | 0.24941 | 0.24941 | 0.0 | 1.77 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.16 Other | | 0.5259 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 211584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211584 -8.1934229 -8.1934229 -6.5061293 4.4636591 -5.4494183 -18.532629 -8.1934229 0 211600 -8.1936265 -8.1936265 0.91391703 3.8854093 1.1898322 -2.3334904 -8.1936265 0 211700 -8.1936508 -8.1936508 0.15893783 -0.23152201 0.3525988 0.35573668 -8.1936508 0 211800 -8.1936526 -8.1936526 0.058304173 0.085708224 -0.20495974 0.29416403 -8.1936526 0 211900 -8.1936549 -8.1936549 0.014374921 -0.054518422 0.093936032 0.0037071525 -8.1936549 0 212000 -8.193655 -8.193655 -0.022987268 -0.020213609 -0.021389449 -0.027358745 -8.193655 0 212100 -8.193655 -8.193655 0.0012987711 0.0020110822 0.0010125306 0.00087270053 -8.193655 0 212183 -8.193655 -8.193655 -0.00029468616 -0.0002590395 -0.00037569294 -0.00024932603 -8.193655 0 Loop time of 9.55338 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19342293016 -8.19365504471 -8.19365504471 Force two-norm initial, final = 0.054381 1.41269e-06 Force max component initial, final = 0.0497857 1.00905e-06 Final line search alpha, max atom move = 1 1.00905e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0783 | 9.0783 | 9.0783 | 0.0 | 95.03 Neigh | 0.070765 | 0.070765 | 0.070765 | 0.0 | 0.74 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 1.26 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.01 Other | | 0.2823 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 212183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212183 -8.1967795 -8.1967795 -5.7683941 5.1991607 -5.958484 -16.545859 -8.1967795 0 212200 -8.1969413 -8.1969413 -0.13874815 -2.6913321 -0.21604657 2.4911342 -8.1969413 0 212300 -8.1969667 -8.1969667 -0.061175111 -0.16961343 0.076070655 -0.089982554 -8.1969667 0 212400 -8.1969671 -8.1969671 0.021551445 -0.090537615 0.044640186 0.11055176 -8.1969671 0 212500 -8.1969672 -8.1969672 0.019117685 0.064642195 -0.0053308846 -0.0019582549 -8.1969672 0 212600 -8.1969672 -8.1969672 -0.0057689948 -0.01569698 0.0021696177 -0.0037796218 -8.1969672 0 212700 -8.1969672 -8.1969672 -4.1302628e-05 -8.2415342e-05 1.5528355e-06 -4.3045377e-05 -8.1969672 0 212800 -8.1969672 -8.1969672 -1.2811199e-06 -5.2386904e-07 -1.8701716e-06 -1.449319e-06 -8.1969672 0 212900 -8.1969672 -8.1969672 1.3054904e-07 1.5931282e-07 -3.3958885e-08 2.6629319e-07 -8.1969672 0 213000 -8.1969672 -8.1969672 -2.4339937e-08 -5.5811925e-08 2.5589599e-08 -4.2797484e-08 -8.1969672 0 213073 -8.1969672 -8.1969672 1.5184246e-08 2.274402e-08 1.0167608e-08 1.264111e-08 -8.1969672 0 Loop time of 14.169 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 = -8.19677953256 -8.19696717332 -8.19696717332 Force two-norm initial, final = 0.0502356 7.74471e-11 Force max component initial, final = 0.0444354 6.10539e-11 Final line search alpha, max atom move = 1 6.10539e-11 Iterations, force evaluations = 890 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.407 | 13.407 | 13.407 | 0.0 | 94.62 Neigh | 0.090229 | 0.090229 | 0.090229 | 0.0 | 0.64 Comm | 0.13092 | 0.13092 | 0.13092 | 0.0 | 0.92 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.15 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.16 Other | | 0.4976 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213073 -8.1990919 -8.1990919 -3.8546617 5.7428834 -6.1052787 -11.20159 -8.1990919 0 213100 -8.1991726 -8.1991726 0.13343275 0.20202033 0.097914629 0.10036328 -8.1991726 0 213200 -8.1991781 -8.1991781 0.2822053 0.098492129 0.31731127 0.43081252 -8.1991781 0 213300 -8.1991789 -8.1991789 -0.058487255 -0.069197933 -0.075531369 -0.030732462 -8.1991789 0 213400 -8.1991792 -8.1991792 -0.0078381124 0.026382824 -0.019755687 -0.030141474 -8.1991792 0 213500 -8.1991794 -8.1991794 0.0032714128 0.026356282 -0.0018533979 -0.014688645 -8.1991794 0 213600 -8.1991794 -8.1991794 0.0028447837 0.0013009844 0.0022227785 0.0050105883 -8.1991794 0 213700 -8.1991794 -8.1991794 -2.7025089e-06 9.357672e-06 -3.4808096e-06 -1.3984389e-05 -8.1991794 0 213748 -8.1991794 -8.1991794 -4.6017611e-06 -1.1663719e-05 1.9364057e-05 -2.1505621e-05 -8.1991794 0 Loop time of 10.7743 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19909186718 -8.19917944177 -8.19917944177 Force two-norm initial, final = 0.0381685 8.55843e-08 Force max component initial, final = 0.0300754 5.7744e-08 Final line search alpha, max atom move = 1 5.7744e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9621 | 9.9621 | 9.9621 | 0.0 | 92.46 Neigh | 0.06641 | 0.06641 | 0.06641 | 0.0 | 0.62 Comm | 0.21713 | 0.21713 | 0.21713 | 0.0 | 2.02 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 0.5269 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 213748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213748 -8.1995077 -8.1995077 -0.48586673 6.1169279 -5.69635 -1.8781782 -8.1995077 0 213800 -8.1995129 -8.1995129 0.058030817 0.26860799 0.015626642 -0.11014218 -8.1995129 0 213900 -8.199513 -8.199513 -0.0004747374 0.0028310738 -0.00027844611 -0.0039768399 -8.199513 0 214000 -8.199513 -8.199513 0.0062004234 -0.0063291751 0.025740151 -0.00080970542 -8.199513 0 214100 -8.199513 -8.199513 -5.6534422e-05 -8.010805e-05 -3.7619573e-05 -5.1875645e-05 -8.199513 0 214109 -8.199513 -8.199513 5.8020059e-05 -0.00068855957 0.00078848422 7.4135528e-05 -8.199513 0 Loop time of 5.73383 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19950769424 -8.19951297805 -8.19951297805 Force two-norm initial, final = 0.0230273 2.82066e-06 Force max component initial, final = 0.0164208 2.11699e-06 Final line search alpha, max atom move = 1 2.11699e-06 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3493 | 5.3493 | 5.3493 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074312 | 0.074312 | 0.074312 | 0.0 | 1.30 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.021194 | 0.021194 | 0.021194 | 0.0 | 0.37 Other | | 0.2889 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 214109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214109 -8.1974199 -8.1974199 3.9390756 5.897285 -4.6991971 10.619139 -8.1974199 0 214200 -8.1974903 -8.1974903 0.3289977 0.31118516 0.28766984 0.38813809 -8.1974903 0 214300 -8.1974906 -8.1974906 0.081733774 0.063976771 0.11541108 0.065813472 -8.1974906 0 214400 -8.1974906 -8.1974906 0.018449437 0.028323683 0.026577864 0.00044676357 -8.1974906 0 214500 -8.1974906 -8.1974906 -0.0067392466 -0.0033771739 0.0007900845 -0.01763065 -8.1974906 0 214600 -8.1974906 -8.1974906 0.006394758 0.0021163433 0.0033469821 0.013720949 -8.1974906 0 214700 -8.1974906 -8.1974906 -0.0010338916 -0.00067726192 -0.00063831433 -0.0017860986 -8.1974906 0 214800 -8.1974906 -8.1974906 0.0036782179 0.0036950098 0.0027988143 0.0045408295 -8.1974906 0 214900 -8.1974906 -8.1974906 -8.8580092e-05 0.00013431942 -0.00051525635 0.00011519666 -8.1974906 0 215000 -8.1974906 -8.1974906 -3.5178153e-05 -0.00019348031 -0.00033209838 0.00042004423 -8.1974906 0 215100 -8.1974906 -8.1974906 -1.6312154e-05 -0.00030345325 8.4923989e-05 0.00016959279 -8.1974906 0 215176 -8.1974906 -8.1974906 2.6811922e-07 -8.0556389e-07 -2.5045514e-06 4.114473e-06 -8.1974906 0 Loop time of 16.9842 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19741986423 -8.19749064875 -8.19749064875 Force two-norm initial, final = 0.0355461 1.55836e-07 Force max component initial, final = 0.0285063 3.16778e-08 Final line search alpha, max atom move = 0.5 1.58389e-08 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.078 | 16.078 | 16.078 | 0.0 | 94.66 Neigh | 0.0054948 | 0.0054948 | 0.0054948 | 0.0 | 0.03 Comm | 0.26431 | 0.26431 | 0.26431 | 0.0 | 1.56 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.12 Modify | 0.022842 | 0.022842 | 0.022842 | 0.0 | 0.13 Other | | 0.5929 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 215176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215176 -8.1929304 -8.1929304 8.473595 5.1001623 -3.3402557 23.660878 -8.1929304 0 215200 -8.1932251 -8.1932251 0.15258829 0.014726925 -0.44976337 0.8928013 -8.1932251 0 215300 -8.1932557 -8.1932557 0.32786235 0.60230898 0.2742477 0.10703038 -8.1932557 0 215400 -8.1932561 -8.1932561 -0.05450052 -0.072129094 -0.042560354 -0.048812113 -8.1932561 0 215500 -8.1932561 -8.1932561 0.041371779 0.032176162 0.031581603 0.060357572 -8.1932561 0 215600 -8.1932561 -8.1932561 0.0038797844 -0.035795786 0.0353143 0.012120839 -8.1932561 0 215700 -8.1932561 -8.1932561 4.8775386e-05 0.00099003846 0.00030200076 -0.0011457131 -8.1932561 0 215769 -8.1932561 -8.1932561 -9.9318405e-05 0.00010325386 -0.00012582982 -0.00027537926 -8.1932561 0 Loop time of 9.42538 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 = -8.19293041386 -8.19325612581 -8.19325612581 Force two-norm initial, final = 0.0671327 8.60626e-07 Force max component initial, final = 0.0635256 7.39289e-07 Final line search alpha, max atom move = 1 7.39289e-07 Iterations, force evaluations = 593 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5845 | 8.5845 | 8.5845 | 0.0 | 91.08 Neigh | 0.06514 | 0.06514 | 0.06514 | 0.0 | 0.69 Comm | 0.20616 | 0.20616 | 0.20616 | 0.0 | 2.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.01 Other | | 0.5681 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 215769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215769 -8.1868621 -8.1868621 11.925282 3.7481242 -1.9364734 33.964196 -8.1868621 0 215800 -8.1874382 -8.1874382 -0.81767839 -1.3059771 -1.1779662 0.030908188 -8.1874382 0 215900 -8.1874948 -8.1874948 -0.14437971 -0.24420874 -0.076167667 -0.11276271 -8.1874948 0 216000 -8.187497 -8.187497 0.0031825204 -0.010911851 0.013466862 0.00699255 -8.187497 0 216100 -8.1874971 -8.1874971 0.060339626 0.095646023 0.0025192452 0.08285361 -8.1874971 0 216200 -8.1874971 -8.1874971 9.7606023e-05 0.0016853269 -0.00066577659 -0.00072673227 -8.1874971 0 216300 -8.1874971 -8.1874971 -0.0019499009 -0.00016672142 -0.0030965291 -0.0025864522 -8.1874971 0 216334 -8.1874971 -8.1874971 -0.00010072807 -0.00022437436 -6.4079718e-05 -1.3730142e-05 -8.1874971 0 Loop time of 9.05635 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 = -8.18686208457 -8.18749713863 -8.18749713863 Force two-norm initial, final = 0.094129 7.99663e-07 Force max component initial, final = 0.091218 6.0293e-07 Final line search alpha, max atom move = 1 6.0293e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4344 | 8.4344 | 8.4344 | 0.0 | 93.13 Neigh | 0.11022 | 0.11022 | 0.11022 | 0.0 | 1.22 Comm | 0.079484 | 0.079484 | 0.079484 | 0.0 | 0.88 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.01 Other | | 0.4309 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 216334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216334 -8.1802196 -8.1802196 13.698646 2.1844819 -0.83067929 39.742136 -8.1802196 0 216400 -8.1810305 -8.1810305 0.0080220211 -0.29675945 0.60591291 -0.2850874 -8.1810305 0 216500 -8.181054 -8.181054 -0.030674939 -0.027967452 -0.021046536 -0.04301083 -8.181054 0 216600 -8.1810541 -8.1810541 -0.00046179448 0.025846197 -0.023000162 -0.004231419 -8.1810541 0 216700 -8.1810541 -8.1810541 -0.0006164959 -0.00054392458 -0.001142484 -0.0001630791 -8.1810541 0 216800 -8.1810541 -8.1810541 -0.00026510332 -0.0001719336 -0.00019031511 -0.00043306126 -8.1810541 0 216889 -8.1810541 -8.1810541 5.6678295e-07 -2.6681788e-06 8.8685066e-06 -4.499979e-06 -8.1810541 0 Loop time of 8.84314 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 = -8.18021964842 -8.18105411866 -8.18105411866 Force two-norm initial, final = 0.109499 4.44618e-08 Force max component initial, final = 0.106785 2.38416e-08 Final line search alpha, max atom move = 1 2.38416e-08 Iterations, force evaluations = 555 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1792 | 8.1792 | 8.1792 | 0.0 | 92.49 Neigh | 0.086897 | 0.086897 | 0.086897 | 0.0 | 0.98 Comm | 0.16378 | 0.16378 | 0.16378 | 0.0 | 1.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.24 Other | | 0.3915 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 216889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216889 -8.1737318 -8.1737318 13.894629 0.64071905 -0.099861428 41.14303 -8.1737318 0 216900 -8.1744374 -8.1744374 -2.4221074 -4.2881678 -5.1859249 2.2077704 -8.1744374 0 217000 -8.1745912 -8.1745912 -0.27420358 0.60708403 0.4381151 -1.8678099 -8.1745912 0 217100 -8.174602 -8.174602 0.12299549 -0.10233565 0.07277038 0.39855175 -8.174602 0 217200 -8.1746037 -8.1746037 0.071244367 0.13077296 0.17663052 -0.093670373 -8.1746037 0 217300 -8.1746058 -8.1746058 0.032656398 -0.048615236 0.1330827 0.013501726 -8.1746058 0 217400 -8.1746058 -8.1746058 0.024825976 -0.0051433485 0.053340857 0.026280421 -8.1746058 0 217500 -8.1746058 -8.1746058 0.0069132276 -0.0057788054 0.012548653 0.013969836 -8.1746058 0 217600 -8.1746058 -8.1746058 -1.5583385e-05 0.00035341406 0.00036830423 -0.00076846845 -8.1746058 0 217617 -8.1746058 -8.1746058 7.8695309e-05 0.00016380231 0.00027374998 -0.00020146636 -8.1746058 0 Loop time of 11.6227 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17373183441 -8.17460579827 -8.17460579827 Force two-norm initial, final = 0.11317 1.20347e-06 Force max component initial, final = 0.11061 7.36343e-07 Final line search alpha, max atom move = 1 7.36343e-07 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 94.15 Neigh | 0.0718 | 0.0718 | 0.0718 | 0.0 | 0.62 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.87 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.5047 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 217617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217617 -8.1677869 -8.1677869 13.093632 -0.50649371 0.31643342 39.470955 -8.1677869 0 217700 -8.1685773 -8.1685773 -0.32096447 -0.12919111 0.15979441 -0.99349671 -8.1685773 0 217800 -8.168582 -8.168582 0.24112747 0.17836555 0.26618828 0.27882859 -8.168582 0 217900 -8.1685828 -8.1685828 -0.084603419 -0.062883616 -0.15675492 -0.034171723 -8.1685828 0 218000 -8.1685829 -8.1685829 0.024142923 0.02696609 0.067006878 -0.0215442 -8.1685829 0 218100 -8.168583 -8.168583 -0.014619744 -0.027701351 -0.021988921 0.0058310392 -8.168583 0 218200 -8.168583 -8.168583 0.0046845914 0.0092938466 0.0060881717 -0.001328244 -8.168583 0 218300 -8.168583 -8.168583 -0.0017825719 -0.0018341841 -0.0034645876 -4.894413e-05 -8.168583 0 218356 -8.168583 -8.168583 0.00077842215 0.00027898705 0.00098934725 0.0010669321 -8.168583 0 Loop time of 11.7782 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16778688866 -8.16858299474 -8.16858299474 Force two-norm initial, final = 0.108558 4.0261e-06 Force max component initial, final = 0.106176 2.86992e-06 Final line search alpha, max atom move = 1 2.86992e-06 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 93.21 Neigh | 0.069055 | 0.069055 | 0.069055 | 0.0 | 0.59 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 1.10 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.01 Other | | 0.5998 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 218356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218356 -8.1625435 -8.1625435 11.80335 -1.1552654 0.51377848 36.051536 -8.1625435 0 218400 -8.1631731 -8.1631731 -0.59316746 -0.95212406 -0.24989926 -0.57747905 -8.1631731 0 218500 -8.1632057 -8.1632057 -0.026113768 0.33572763 -0.042680328 -0.3713886 -8.1632057 0 218600 -8.1632062 -8.1632062 -0.12575723 -0.25482221 -0.028671153 -0.09377831 -8.1632062 0 218700 -8.1632065 -8.1632065 -0.016059906 -0.013384977 -0.11457457 0.079779824 -8.1632065 0 218800 -8.1632066 -8.1632066 -0.011339058 -0.014501295 -0.012919446 -0.0065964314 -8.1632066 0 218900 -8.1632066 -8.1632066 0.0012167675 0.0011065739 0.0013542319 0.0011894967 -8.1632066 0 219000 -8.1632066 -8.1632066 -2.0339764e-05 -1.4089676e-05 -1.892386e-05 -2.8005756e-05 -8.1632066 0 219062 -8.1632066 -8.1632066 3.3868082e-10 3.200909e-08 -1.8226404e-08 -1.2766643e-08 -8.1632066 0 Loop time of 11.2166 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16254346732 -8.16320660944 -8.16320660944 Force two-norm initial, final = 0.0991898 2.10568e-09 Force max component initial, final = 0.0970339 4.73868e-10 Final line search alpha, max atom move = 0.5 2.36934e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.472 | 10.472 | 10.472 | 0.0 | 93.36 Neigh | 0.051322 | 0.051322 | 0.051322 | 0.0 | 0.46 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 0.93 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 0.5875 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 219062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219062 -8.1580478 -8.1580478 10.266855 -1.4715875 0.57411059 31.698043 -8.1580478 0 219100 -8.1585302 -8.1585302 0.26660042 3.8126082 -2.2985074 -0.71429956 -8.1585302 0 219200 -8.1585628 -8.1585628 -0.078990402 -0.10370658 0.27135595 -0.40462058 -8.1585628 0 219300 -8.1585633 -8.1585633 -0.02272318 -0.016657001 -0.026255706 -0.025256833 -8.1585633 0 219400 -8.1585634 -8.1585634 -0.028633722 -0.037763059 -0.025353972 -0.022784135 -8.1585634 0 219500 -8.1585634 -8.1585634 -0.00052975007 -0.0055972153 0.0032747835 0.00073318157 -8.1585634 0 219600 -8.1585634 -8.1585634 7.4388677e-05 3.3046548e-05 0.00012671067 6.3408811e-05 -8.1585634 0 219611 -8.1585634 -8.1585634 -1.566651e-05 -5.4352822e-05 -4.9151106e-05 5.6504396e-05 -8.1585634 0 Loop time of 8.77286 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1580477527 -8.15856343728 -8.15856343728 Force two-norm initial, final = 0.0872585 2.49905e-07 Force max component initial, final = 0.0853626 1.52165e-07 Final line search alpha, max atom move = 1 1.52165e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1405 | 8.1405 | 8.1405 | 0.0 | 92.79 Neigh | 0.075785 | 0.075785 | 0.075785 | 0.0 | 0.86 Comm | 0.16004 | 0.16004 | 0.16004 | 0.0 | 1.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.01 Other | | 0.3951 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 219611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219611 -8.1542891 -8.1542891 8.6694254 -1.5331025 0.56095244 26.980426 -8.1542891 0 219700 -8.1546623 -8.1546623 -0.11897782 0.039281027 -0.45876468 0.0625502 -8.1546623 0 219800 -8.1546666 -8.1546666 0.0061660938 0.064262774 0.069023391 -0.11478788 -8.1546666 0 219900 -8.1546666 -8.1546666 -0.00078277731 0.0022466327 0.0016143921 -0.0062093567 -8.1546666 0 220000 -8.1546667 -8.1546667 -0.0012476448 -0.0012938729 -0.001257351 -0.0011917104 -8.1546667 0 220100 -8.1546667 -8.1546667 -0.0002992453 0.0010044156 -0.0026561127 0.00075396124 -8.1546667 0 220200 -8.1546667 -8.1546667 7.2903211e-06 1.0502136e-05 1.2828854e-06 1.0085942e-05 -8.1546667 0 220300 -8.1546667 -8.1546667 -2.2298101e-08 7.2288056e-08 -4.1005947e-08 -9.8176412e-08 -8.1546667 0 220317 -8.1546667 -8.1546667 -1.0617968e-10 -1.6859933e-09 2.4877188e-09 -1.1202646e-09 -8.1546667 0 Loop time of 11.1741 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15428912595 -8.15466665205 -8.15466665205 Force two-norm initial, final = 0.0743107 1.41536e-10 Force max component initial, final = 0.0726939 3.77105e-11 Final line search alpha, max atom move = 0.5 1.88553e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 94.77 Neigh | 0.004102 | 0.004102 | 0.004102 | 0.0 | 0.04 Comm | 0.1813 | 0.1813 | 0.1813 | 0.0 | 1.62 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.01 Other | | 0.3973 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 220317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220317 -8.1512347 -8.1512347 7.1018385 -1.4132472 0.5089591 22.209804 -8.1512347 0 220400 -8.1514904 -8.1514904 -1.2002607 -0.41757904 -1.4454165 -1.7377865 -8.1514904 0 220500 -8.1514939 -8.1514939 -0.010832471 -0.0068405649 -0.0097067521 -0.015950097 -8.1514939 0 220600 -8.1514939 -8.1514939 0.00045832293 -0.0035546827 -0.0019729421 0.0069025936 -8.1514939 0 220700 -8.1514939 -8.1514939 -0.0027441092 -0.0027047251 -0.0026847771 -0.0028428255 -8.1514939 0 220800 -8.1514939 -8.1514939 0.0045322837 0.0039385995 0.0013121653 0.0083460862 -8.1514939 0 220895 -8.1514939 -8.1514939 -0.00052122482 -0.00043460747 -0.0010305797 -9.84873e-05 -8.1514939 0 Loop time of 9.18715 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 = -8.15123472238 -8.15149393898 -8.15149393898 Force two-norm initial, final = 0.061196 3.09096e-06 Force max component initial, final = 0.0598662 2.77883e-06 Final line search alpha, max atom move = 1 2.77883e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5776 | 8.5776 | 8.5776 | 0.0 | 93.37 Neigh | 0.0068634 | 0.0068634 | 0.0068634 | 0.0 | 0.07 Comm | 0.20564 | 0.20564 | 0.20564 | 0.0 | 2.24 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.24 Other | | 0.3752 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 220895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220895 -8.1488444 -8.1488444 5.5332683 -1.2587166 0.41804867 17.440473 -8.1488444 0 220900 -8.1489362 -8.1489362 -17.391153 -17.921366 -17.104138 -17.147955 -8.1489362 0 221000 -8.1490071 -8.1490071 -0.014604512 -0.0034198123 -0.028898363 -0.011495361 -8.1490071 0 221100 -8.1490072 -8.1490072 -0.0044913559 -0.0017801904 -0.0030470888 -0.0086467884 -8.1490072 0 221200 -8.1490072 -8.1490072 -0.0019489776 -0.0017612279 -0.0015823559 -0.0025033491 -8.1490072 0 221300 -8.1490072 -8.1490072 0.00079254747 0.0023581968 0.0024375824 -0.0024181367 -8.1490072 0 221400 -8.1490072 -8.1490072 -3.6018817e-05 0.00011746835 6.8516629e-05 -0.00029404143 -8.1490072 0 221500 -8.1490072 -8.1490072 -5.2221244e-05 -5.0882348e-05 -4.3982192e-05 -6.1799192e-05 -8.1490072 0 221553 -8.1490072 -8.1490072 -6.0169775e-07 4.4354516e-06 4.6877731e-06 -1.0928318e-05 -8.1490072 0 Loop time of 10.4512 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14884443177 -8.14900724765 -8.14900724765 Force two-norm initial, final = 0.0480878 3.45396e-08 Force max component initial, final = 0.0470278 2.94682e-08 Final line search alpha, max atom move = 1 2.94682e-08 Iterations, force evaluations = 658 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7331 | 9.7331 | 9.7331 | 0.0 | 93.13 Neigh | 0.066672 | 0.066672 | 0.066672 | 0.0 | 0.64 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 1.61 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.01 Other | | 0.4819 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 221553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221553 -8.1470778 -8.1470778 4.0667733 -1.0291998 0.32210983 12.90741 -8.1470778 0 221600 -8.1471662 -8.1471662 0.084747562 0.055348186 0.11485755 0.084036952 -8.1471662 0 221700 -8.1471685 -8.1471685 -0.0092472311 0.12322492 -0.11754844 -0.033418179 -8.1471685 0 221800 -8.1471685 -8.1471685 0.023365967 0.0059400184 0.039479101 0.024678781 -8.1471685 0 221900 -8.1471685 -8.1471685 -0.028259724 -0.042489865 -0.05016271 0.0078734044 -8.1471685 0 222000 -8.1471685 -8.1471685 0.00053924984 0.00072224611 0.00052097377 0.00037452964 -8.1471685 0 222100 -8.1471685 -8.1471685 -1.1077269e-06 -1.4586812e-06 -1.7890358e-06 -7.5463616e-08 -8.1471685 0 222200 -8.1471685 -8.1471685 -7.8591101e-08 -9.1777025e-08 -7.0102786e-10 -1.4329525e-07 -8.1471685 0 222300 -8.1471685 -8.1471685 1.0117005e-09 4.5896773e-09 2.8192451e-09 -4.3738208e-09 -8.1471685 0 222339 -8.1471685 -8.1471685 -8.6271678e-10 -9.3092557e-09 -1.1494681e-09 7.8705735e-09 -8.1471685 0 Loop time of 12.4475 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14707784958 -8.14716854576 -8.14716854576 Force two-norm initial, final = 0.0356098 3.47823e-11 Force max component initial, final = 0.0348148 2.51156e-11 Final line search alpha, max atom move = 1 2.51156e-11 Iterations, force evaluations = 786 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.837 | 11.837 | 11.837 | 0.0 | 95.09 Neigh | 0.025851 | 0.025851 | 0.025851 | 0.0 | 0.21 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.86 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.01 Other | | 0.4755 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 222339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222339 -8.145907 -8.145907 2.6820515 -0.71817882 0.23852607 8.5258073 -8.145907 0 222400 -8.1459463 -8.1459463 0.056819915 -0.021096182 0.16954114 0.022014783 -8.1459463 0 222500 -8.1459474 -8.1459474 0.00065802371 -0.021005132 0.037964518 -0.014985314 -8.1459474 0 222600 -8.1459474 -8.1459474 -0.0098621497 -0.047874592 0.065206064 -0.04691792 -8.1459474 0 222700 -8.1459475 -8.1459475 0.0014063991 -0.0038573507 0.0034730699 0.0046034781 -8.1459475 0 222800 -8.1459475 -8.1459475 -0.00038099121 0.0006738357 0.0018264192 -0.0036432286 -8.1459475 0 222900 -8.1459475 -8.1459475 9.3076386e-05 6.9844023e-05 1.8516575e-06 0.00020753348 -8.1459475 0 223000 -8.1459475 -8.1459475 -2.0480465e-06 -1.6285058e-06 -1.5320806e-06 -2.9835532e-06 -8.1459475 0 223002 -8.1459475 -8.1459475 2.9152804e-05 2.5683391e-05 3.3588069e-05 2.8186953e-05 -8.1459475 0 Loop time of 10.5284 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 = -8.14590704664 -8.14594746478 -8.14594746478 Force two-norm initial, final = 0.0235352 1.37248e-07 Force max component initial, final = 0.0230016 9.06287e-08 Final line search alpha, max atom move = 1 9.06287e-08 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9741 | 9.9741 | 9.9741 | 0.0 | 94.74 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.24 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.97 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.01 Other | | 0.425 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 223002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223002 -8.1453069 -8.1453069 1.3738256 -0.37313278 0.15422851 4.340381 -8.1453069 0 223100 -8.1453176 -8.1453176 -0.0001559662 0.0025987428 0.00084174709 -0.0039083885 -8.1453176 0 223200 -8.1453176 -8.1453176 -0.0015295021 -0.0014212917 -0.0010026961 -0.0021645186 -8.1453176 0 223253 -8.1453176 -8.1453176 -0.00073043146 -0.00092484661 -0.00059207352 -0.00067437425 -8.1453176 0 Loop time of 3.95691 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 = -8.14530689668 -8.14531764986 -8.14531764986 Force two-norm initial, final = 0.0119886 3.89562e-06 Force max component initial, final = 0.0117116 2.4957e-06 Final line search alpha, max atom move = 1 2.4957e-06 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5783 | 3.5783 | 3.5783 | 0.0 | 90.43 Neigh | 0.023136 | 0.023136 | 0.023136 | 0.0 | 0.58 Comm | 0.066348 | 0.066348 | 0.066348 | 0.0 | 1.68 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.01 Other | | 0.2885 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 223253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223253 -8.1452668 -8.1452668 0.097639769 -0.060746707 0.036975395 0.31669062 -8.1452668 0 223300 -8.1452669 -8.1452669 0.0019918303 0.010405798 0.030285288 -0.034715595 -8.1452669 0 223400 -8.1452669 -8.1452669 -0.0069253394 -0.002980306 -0.0068768857 -0.010918827 -8.1452669 0 223500 -8.1452669 -8.1452669 -0.00075698856 -0.00089902427 -0.0015563042 0.00018436282 -8.1452669 0 223600 -8.1452669 -8.1452669 3.3619144e-05 -7.5284649e-05 1.2278929e-05 0.00016386315 -8.1452669 0 223611 -8.1452669 -8.1452669 3.2143384e-07 -2.1534509e-06 -8.0150006e-07 3.9192525e-06 -8.1452669 0 Loop time of 5.63741 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14526683237 -8.14526689425 -8.14526689425 Force two-norm initial, final = 0.000893782 1.18772e-07 Force max component initial, final = 0.000854587 2.52538e-08 Final line search alpha, max atom move = 0.5 1.26269e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.445 | 5.445 | 5.445 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 0.59 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Other | | 0.1579 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 223611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223611 -8.1457869 -8.1457869 -1.1480518 0.21431095 -0.076448962 -3.5820175 -8.1457869 0 223700 -8.1457938 -8.1457938 -0.085365228 -0.088219564 -0.22821789 0.060341772 -8.1457938 0 223800 -8.1457943 -8.1457943 -0.037239909 0.051583397 -0.036116998 -0.12718613 -8.1457943 0 223900 -8.1457944 -8.1457944 -0.0076938201 0.0057851862 -0.01342012 -0.015446527 -8.1457944 0 224000 -8.1457944 -8.1457944 -0.0022200386 -0.0046065698 -0.0020317901 -2.1755733e-05 -8.1457944 0 224100 -8.1457944 -8.1457944 -0.00090802148 -0.0015822604 -0.0012729675 0.00013116352 -8.1457944 0 224200 -8.1457944 -8.1457944 -0.0014400763 -0.0036470308 -0.00062742965 -4.5768567e-05 -8.1457944 0 224300 -8.1457944 -8.1457944 -9.4300373e-05 -0.00030155812 0.00013690049 -0.00011824349 -8.1457944 0 224317 -8.1457944 -8.1457944 -4.2228142e-08 -3.4732448e-05 3.4315375e-05 2.9038854e-07 -8.1457944 0 Loop time of 11.1252 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1457868789 -8.14579443989 -8.14579443989 Force two-norm initial, final = 0.0098703 1.85701e-07 Force max component initial, final = 0.0096661 9.37193e-08 Final line search alpha, max atom move = 0.5 4.68597e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 93.21 Neigh | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.01 Comm | 0.16031 | 0.16031 | 0.16031 | 0.0 | 1.44 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.01 Other | | 0.5919 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 224317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224317 -8.1468808 -8.1468808 -2.3788332 0.51692926 -0.17424189 -7.479187 -8.1468808 0 224400 -8.1469132 -8.1469132 0.063960299 0.54918739 -0.2342808 -0.12302569 -8.1469132 0 224500 -8.146914 -8.146914 -0.015230651 0.027197629 -0.032780983 -0.0401086 -8.146914 0 224600 -8.146914 -8.146914 0.0012535607 -0.00097909008 0.0085758238 -0.0038360518 -8.146914 0 224700 -8.146914 -8.146914 0.0023247002 0.0034420129 -0.002036848 0.0055689359 -8.146914 0 224800 -8.146914 -8.146914 -0.001533678 -0.0032973908 0.0038657733 -0.0051694165 -8.146914 0 224900 -8.146914 -8.146914 0.00016038041 0.00056647851 -0.0010933163 0.0010079791 -8.146914 0 225000 -8.146914 -8.146914 4.1461964e-06 -6.4089812e-05 0.00033372427 -0.00025719587 -8.146914 0 225023 -8.146914 -8.146914 -1.5522297e-08 -1.2956473e-06 1.1311487e-06 1.179318e-07 -8.146914 0 Loop time of 11.1629 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14688078247 -8.14691401928 -8.14691401928 Force two-norm initial, final = 0.0206152 7.35843e-08 Force max component initial, final = 0.0201813 1.71977e-08 Final line search alpha, max atom move = 0.5 8.59885e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 93.30 Neigh | 0.065342 | 0.065342 | 0.065342 | 0.0 | 0.59 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 1.48 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.01 Other | | 0.5158 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 225023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225023 -8.1485716 -8.1485716 -3.5433896 0.82472213 -0.24313411 -11.211757 -8.1485716 0 225100 -8.1486472 -8.1486472 -0.096538154 0.16619272 -0.36475173 -0.091055452 -8.1486472 0 225200 -8.1486477 -8.1486477 0.050437325 -0.018345708 0.15525838 0.0143993 -8.1486477 0 225300 -8.148648 -8.148648 -0.060335209 -0.010832465 -0.093063075 -0.077110087 -8.148648 0 225400 -8.1486481 -8.1486481 -0.024024533 -0.079821116 0.0082310351 -0.00048351948 -8.1486481 0 225500 -8.1486481 -8.1486481 -0.00061138728 0.00024268615 -0.0017932076 -0.00028364043 -8.1486481 0 225600 -8.1486481 -8.1486481 -1.7363646e-05 -3.483977e-05 -8.4872162e-07 -1.6402446e-05 -8.1486481 0 225700 -8.1486481 -8.1486481 -4.2795454e-06 -8.5179446e-06 -3.5789252e-08 -4.2849025e-06 -8.1486481 0 225800 -8.1486481 -8.1486481 4.4736348e-06 -4.1328495e-06 1.9261752e-06 1.5627579e-05 -8.1486481 0 225900 -8.1486481 -8.1486481 -7.4409231e-07 5.7152704e-07 -8.1336372e-07 -1.9904403e-06 -8.1486481 0 226000 -8.1486481 -8.1486481 3.0578217e-06 1.7857437e-06 2.72697e-06 4.6607514e-06 -8.1486481 0 226059 -8.1486481 -8.1486481 -1.7706809e-07 -2.2311521e-08 3.788109e-08 -5.4677384e-07 -8.1486481 0 Loop time of 16.3726 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 = -8.14857159696 -8.14864809016 -8.14864809016 Force two-norm initial, final = 0.030916 1.52758e-09 Force max component initial, final = 0.0302487 1.47516e-09 Final line search alpha, max atom move = 1 1.47516e-09 Iterations, force evaluations = 1036 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.147 | 15.147 | 15.147 | 0.0 | 92.52 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 0.15 Comm | 0.21428 | 0.21428 | 0.21428 | 0.0 | 1.31 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 0.01 Other | | 0.9841 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 226059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226059 -8.1508867 -8.1508867 -4.739852 1.0155557 -0.3206187 -14.914493 -8.1508867 0 226100 -8.1510183 -8.1510183 0.062517325 -0.0032745013 0.074743615 0.11608286 -8.1510183 0 226200 -8.1510249 -8.1510249 0.037564319 -0.057378184 0.1194342 0.050636937 -8.1510249 0 226300 -8.151025 -8.151025 0.0089182813 -0.002895147 0.017353109 0.012296882 -8.151025 0 226400 -8.151025 -8.151025 -0.003934165 0.0028025897 -0.011016475 -0.0035886099 -8.151025 0 226500 -8.151025 -8.151025 -0.0017914601 -0.0076225852 0.00073307077 0.0015151342 -8.151025 0 226600 -8.151025 -8.151025 -9.6858652e-05 -0.00060676211 -0.00023827527 0.00055446143 -8.151025 0 226700 -8.151025 -8.151025 -1.736176e-05 -7.9239658e-06 -3.511762e-05 -9.043695e-06 -8.151025 0 226704 -8.151025 -8.151025 -9.0754843e-06 -4.9549154e-06 -1.5882087e-05 -6.389451e-06 -8.151025 0 Loop time of 10.2427 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15088672708 -8.15102499817 -8.15102499817 Force two-norm initial, final = 0.041113 5.06059e-08 Force max component initial, final = 0.04023 4.2829e-08 Final line search alpha, max atom move = 1 4.2829e-08 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6765 | 9.6765 | 9.6765 | 0.0 | 94.47 Neigh | 0.010848 | 0.010848 | 0.010848 | 0.0 | 0.11 Comm | 0.18779 | 0.18779 | 0.18779 | 0.0 | 1.83 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.01 Other | | 0.366 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 226704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226704 -8.1538578 -8.1538578 -5.9301444 1.1538835 -0.3833187 -18.560998 -8.1538578 0 226800 -8.1540707 -8.1540707 -0.39892809 -0.86930934 -0.88991977 0.56244485 -8.1540707 0 226900 -8.1540753 -8.1540753 -0.15583115 0.094013858 -0.2175683 -0.343939 -8.1540753 0 227000 -8.154076 -8.154076 0.12523421 0.12236004 0.21649426 0.036848324 -8.154076 0 227100 -8.1540764 -8.1540764 0.017508567 0.03476581 0.10300055 -0.08524066 -8.1540764 0 227200 -8.1540764 -8.1540764 -0.0042925102 -0.00097594786 -0.01009685 -0.0018047326 -8.1540764 0 227300 -8.1540764 -8.1540764 6.7892998e-06 7.0651886e-05 5.5382158e-05 -0.00010566614 -8.1540764 0 227400 -8.1540764 -8.1540764 1.2836989e-05 1.4569554e-05 1.5663173e-06 2.2375095e-05 -8.1540764 0 227411 -8.1540764 -8.1540764 -1.7216141e-08 1.23414e-08 -9.8970567e-10 -6.3000116e-08 -8.1540764 0 Loop time of 11.2222 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1538578319 -8.15407644192 -8.15407644192 Force two-norm initial, final = 0.0511463 2.6892e-09 Force max component initial, final = 0.0500518 4.47396e-10 Final line search alpha, max atom move = 0.5 2.23698e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 92.51 Neigh | 0.027129 | 0.027129 | 0.027129 | 0.0 | 0.24 Comm | 0.14086 | 0.14086 | 0.14086 | 0.0 | 1.26 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.042381 | 0.042381 | 0.042381 | 0.0 | 0.38 Other | | 0.63 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 227411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227411 -8.1575204 -8.1575204 -7.100244 1.233465 -0.42035915 -22.113838 -8.1575204 0 227500 -8.1578348 -8.1578348 -0.69236341 -2.1299079 -0.028518099 0.08133574 -8.1578348 0 227600 -8.1578368 -8.1578368 -0.016343238 -0.016159147 -0.022914801 -0.0099557656 -8.1578368 0 227700 -8.157837 -8.157837 -0.015452816 -0.021697794 -0.021538903 -0.0031217516 -8.157837 0 227800 -8.1578371 -8.1578371 0.077553052 0.15353455 0.071538796 0.007585811 -8.1578371 0 227900 -8.1578372 -8.1578372 0.0047946829 0.0054845427 0.008672428 0.00022707806 -8.1578372 0 228000 -8.1578372 -8.1578372 -5.7003905e-05 -0.0006579474 0.00064652772 -0.00015959204 -8.1578372 0 228100 -8.1578372 -8.1578372 -3.9662765e-06 -2.2591277e-06 -4.0754169e-06 -5.5642848e-06 -8.1578372 0 228122 -8.1578372 -8.1578372 1.1664481e-09 2.1225287e-06 -9.6366769e-07 -1.1553616e-06 -8.1578372 0 Loop time of 11.2933 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1575204395 -8.15783715773 -8.15783715773 Force two-norm initial, final = 0.0609133 9.03542e-09 Force max component initial, final = 0.0596114 5.71899e-09 Final line search alpha, max atom move = 0.5 2.85949e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 93.38 Neigh | 0.015995 | 0.015995 | 0.015995 | 0.0 | 0.14 Comm | 0.25936 | 0.25936 | 0.25936 | 0.0 | 2.30 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.042314 | 0.042314 | 0.042314 | 0.0 | 0.37 Other | | 0.4292 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 24 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 : 228122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228122 -8.1619024 -8.1619024 -8.2911437 1.1604956 -0.45851477 -25.575412 -8.1619024 0 228200 -8.1623264 -8.1623264 0.31665019 0.9919727 0.73547329 -0.77749542 -8.1623264 0 228300 -8.1623312 -8.1623312 0.094235307 0.024654376 0.32774678 -0.069695236 -8.1623312 0 228400 -8.1623327 -8.1623327 0.13427042 0.12665861 0.19479367 0.081358969 -8.1623327 0 228500 -8.162334 -8.162334 0.073300032 0.059989023 0.086982667 0.072928407 -8.162334 0 228600 -8.1623341 -8.1623341 0.0016799939 0.0007641632 0.0015322145 0.002743604 -8.1623341 0 228700 -8.1623341 -8.1623341 0.00052776826 -5.5846984e-05 0.00031072212 0.0013284297 -8.1623341 0 228800 -8.1623341 -8.1623341 8.9107881e-05 -8.6366369e-05 -3.3999662e-05 0.00038768968 -8.1623341 0 228838 -8.1623341 -8.1623341 1.7769986e-06 3.0715506e-06 -7.8056826e-07 3.0400133e-06 -8.1623341 0 Loop time of 11.3859 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16190243393 -8.16233411814 -8.16233411814 Force two-norm initial, final = 0.0704066 1.40814e-07 Force max component initial, final = 0.0689138 3.06143e-08 Final line search alpha, max atom move = 0.5 1.53071e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.221 | 10.221 | 10.221 | 0.0 | 89.77 Neigh | 0.090735 | 0.090735 | 0.090735 | 0.0 | 0.80 Comm | 0.21472 | 0.21472 | 0.21472 | 0.0 | 1.89 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.19 Other | | 0.8373 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 20 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 : 228838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228838 -8.1670124 -8.1670124 -9.38248 0.93386549 -0.41961532 -28.66169 -8.1670124 0 228900 -8.1675528 -8.1675528 -0.1426233 -0.10993823 -0.063707904 -0.25422376 -8.1675528 0 229000 -8.1675604 -8.1675604 -0.14629747 -0.29001007 0.19360295 -0.34248531 -8.1675604 0 229100 -8.1675648 -8.1675648 0.1727879 0.30699056 0.13020243 0.081170711 -8.1675648 0 229200 -8.1675653 -8.1675653 0.002150091 -0.0034030742 0.0041874403 0.0056659067 -8.1675653 0 229300 -8.1675653 -8.1675653 -0.0050675696 -0.0089134236 0.0078752262 -0.014164511 -8.1675653 0 229400 -8.1675653 -8.1675653 -0.00016773477 -0.0012334924 0.00086410399 -0.00013381588 -8.1675653 0 229500 -8.1675653 -8.1675653 -5.5075664e-05 -0.00041754336 -4.1633277e-05 0.00029394964 -8.1675653 0 229534 -8.1675653 -8.1675653 -6.305305e-05 0.00036317793 -0.00038037884 -0.00017195824 -8.1675653 0 Loop time of 11.1262 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 = -8.16701236347 -8.16756533593 -8.16756533593 Force two-norm initial, final = 0.0788628 2.35131e-06 Force max component initial, final = 0.0771927 1.02397e-06 Final line search alpha, max atom move = 1 1.02397e-06 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 92.69 Neigh | 0.14461 | 0.14461 | 0.14461 | 0.0 | 1.30 Comm | 0.18607 | 0.18607 | 0.18607 | 0.0 | 1.67 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.4813 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229534 -8.172795 -8.172795 -10.30289 0.48952362 -0.28244879 -31.115744 -8.172795 0 229600 -8.1734322 -8.1734322 -0.43388319 -1.046653 0.9598245 -1.214821 -8.1734322 0 229700 -8.1734552 -8.1734552 -0.090892231 0.69896989 0.19558361 -1.1672302 -8.1734552 0 229800 -8.1734589 -8.1734589 -0.06633493 0.051405058 -0.36391066 0.11350081 -8.1734589 0 229900 -8.1734593 -8.1734593 -0.026708061 -0.047939049 -0.044744626 0.012559491 -8.1734593 0 230000 -8.1734595 -8.1734595 -0.039950305 -0.076694308 -0.10636271 0.063206103 -8.1734595 0 230100 -8.1734595 -8.1734595 -0.0099875778 -0.033774447 -0.02741775 0.031229464 -8.1734595 0 230200 -8.1734595 -8.1734595 4.8566557e-05 -0.00024170689 -0.00028467858 0.00067208515 -8.1734595 0 230249 -8.1734595 -8.1734595 2.3043185e-05 2.5032127e-05 2.1613979e-05 2.2483449e-05 -8.1734595 0 Loop time of 11.3997 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17279496233 -8.17345953208 -8.17345953208 Force two-norm initial, final = 0.0855819 3.51131e-07 Force max component initial, final = 0.0837573 7.38179e-08 Final line search alpha, max atom move = 0.5 3.6909e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.759 | 10.759 | 10.759 | 0.0 | 94.38 Neigh | 0.014572 | 0.014572 | 0.014572 | 0.0 | 0.13 Comm | 0.27221 | 0.27221 | 0.27221 | 0.0 | 2.39 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 0.3522 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 230249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230249 -8.1790872 -8.1790872 -10.916176 -0.28318958 0.0090084414 -32.474347 -8.1790872 0 230300 -8.1797916 -8.1797916 -1.14483 1.750496 -3.0497382 -2.1352478 -8.1797916 0 230400 -8.1798238 -8.1798238 0.034247787 -0.00072236539 0.025416725 0.078049002 -8.1798238 0 230500 -8.179824 -8.179824 -0.003170351 -0.0078809664 0.00034014519 -0.0019702318 -8.179824 0 230600 -8.179824 -8.179824 -0.00020356327 0.00011303155 -0.00039652182 -0.00032719954 -8.179824 0 230700 -8.179824 -8.179824 2.7515678e-05 -3.8073858e-05 -4.1403419e-05 0.00016202431 -8.179824 0 230792 -8.179824 -8.179824 -4.2376515e-06 -3.9783303e-06 -4.1605503e-06 -4.5740738e-06 -8.179824 0 Loop time of 8.76316 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 = -8.17908723314 -8.179824014 -8.179824014 Force two-norm initial, final = 0.0893176 2.21517e-08 Force max component initial, final = 0.0873646 1.23062e-08 Final line search alpha, max atom move = 1 1.23062e-08 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1126 | 8.1126 | 8.1126 | 0.0 | 92.58 Neigh | 0.16976 | 0.16976 | 0.16976 | 0.0 | 1.94 Comm | 0.042889 | 0.042889 | 0.042889 | 0.0 | 0.49 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.01 Other | | 0.4366 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 230792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230792 -8.1855444 -8.1855444 -10.946022 -1.3755695 0.53947722 -32.001975 -8.1855444 0 230800 -8.1860706 -8.1860706 4.0243626 3.3365463 4.7002074 4.0363342 -8.1860706 0 230900 -8.1862512 -8.1862512 -0.3722072 0.3821221 -0.95216034 -0.54658337 -8.1862512 0 231000 -8.1862636 -8.1862636 -0.14763634 -0.67311824 0.41958549 -0.18937627 -8.1862636 0 231100 -8.1862669 -8.1862669 0.075435506 -0.11873327 0.1672896 0.17775018 -8.1862669 0 231200 -8.1862692 -8.1862692 0.037532544 -0.02095408 0.13384321 -0.00029150247 -8.1862692 0 231300 -8.1862692 -8.1862692 0.0025390749 0.0061272274 -0.00030100408 0.0017910014 -8.1862692 0 231400 -8.1862692 -8.1862692 0.0027743983 0.0032777034 0.0021198905 0.0029256009 -8.1862692 0 231500 -8.1862692 -8.1862692 -0.0015711982 -0.0015599162 -0.0013427727 -0.0018109058 -8.1862692 0 231600 -8.1862692 -8.1862692 7.1814099e-05 7.5338119e-05 0.00012242309 1.7681086e-05 -8.1862692 0 231669 -8.1862692 -8.1862692 -3.7538275e-08 2.0767404e-08 -1.9237801e-07 5.8995783e-08 -8.1862692 0 Loop time of 14.0198 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18554437992 -8.18626921675 -8.18626921675 Force two-norm initial, final = 0.0881195 7.51322e-10 Force max component initial, final = 0.0860438 5.1698e-10 Final line search alpha, max atom move = 0.5 2.5849e-10 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 93.73 Neigh | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.85 Comm | 0.17314 | 0.17314 | 0.17314 | 0.0 | 1.23 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0019422 | 0.0019422 | 0.0019422 | 0.0 | 0.01 Other | | 0.5847 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231669 -8.1915718 -8.1915718 -9.9925876 -2.6360776 1.4066884 -28.748373 -8.1915718 0 231700 -8.1921094 -8.1921094 -0.35357031 -0.59004254 -0.42062775 -0.050040647 -8.1921094 0 231800 -8.1921587 -8.1921587 -0.078024209 -0.070237144 -0.068404097 -0.095431386 -8.1921587 0 231900 -8.1921589 -8.1921589 -0.10319563 -0.11202209 -0.10760424 -0.089960549 -8.1921589 0 232000 -8.1921589 -8.1921589 -0.091505716 -0.10635832 -0.10633005 -0.061828778 -8.1921589 0 232100 -8.192159 -8.192159 -0.040186104 -0.041694053 -0.051278685 -0.027585573 -8.192159 0 232200 -8.192159 -8.192159 -0.010259446 -0.010061797 -0.011417656 -0.009298884 -8.192159 0 232300 -8.192159 -8.192159 -0.0028222752 -0.002003902 -0.0026691345 -0.0037937892 -8.192159 0 232400 -8.192159 -8.192159 0.00053344845 0.0019927217 0.0011901616 -0.001582538 -8.192159 0 232500 -8.192159 -8.192159 0.00016695034 0.00015929801 0.00024935045 9.2202559e-05 -8.192159 0 232600 -8.192159 -8.192159 2.7729686e-06 2.5876312e-06 3.7582225e-06 1.9730522e-06 -8.192159 0 232700 -8.192159 -8.192159 2.4041917e-07 2.1575344e-07 1.0846803e-07 3.9703604e-07 -8.192159 0 232726 -8.192159 -8.192159 1.2593524e-10 1.7055162e-09 -1.0435305e-09 -2.8417994e-10 -8.192159 0 Loop time of 16.8028 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19157176581 -8.19215898548 -8.19215898548 Force two-norm initial, final = 0.0795049 3.63433e-11 Force max component initial, final = 0.077253 7.17944e-12 Final line search alpha, max atom move = 0.5 3.58972e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.685 | 15.685 | 15.685 | 0.0 | 93.35 Neigh | 0.070704 | 0.070704 | 0.070704 | 0.0 | 0.42 Comm | 0.28513 | 0.28513 | 0.28513 | 0.0 | 1.70 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.11 Other | | 0.7426 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232726 -8.1963296 -8.1963296 -7.7527349 -3.9907309 2.6601764 -21.92765 -8.1963296 0 232800 -8.1966531 -8.1966531 -0.64349168 0.32717065 -0.7585362 -1.4991095 -8.1966531 0 232900 -8.196664 -8.196664 -0.52833137 -0.48621189 -0.0067655674 -1.0920167 -8.196664 0 233000 -8.1966671 -8.1966671 0.12902399 0.16342501 0.28225887 -0.058611904 -8.1966671 0 233100 -8.1966679 -8.1966679 0.11365399 0.16087223 0.070822523 0.10926721 -8.1966679 0 233200 -8.1966681 -8.1966681 0.0051043434 -0.0070951881 -0.0082774932 0.030685711 -8.1966681 0 233300 -8.1966681 -8.1966681 0.0019612342 -0.003898987 0.0056077823 0.0041749072 -8.1966681 0 233400 -8.1966681 -8.1966681 0.00018015214 8.6695159e-05 0.00030151516 0.00015224611 -8.1966681 0 233429 -8.1966681 -8.1966681 -3.7192394e-05 -0.00016631206 0.00015248239 -9.7747508e-05 -8.1966681 0 Loop time of 11.2104 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1963296246 -8.19666807106 -8.19666807106 Force two-norm initial, final = 0.0617103 7.2124e-07 Force max component initial, final = 0.0588962 4.4654e-07 Final line search alpha, max atom move = 1 4.4654e-07 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 92.98 Neigh | 0.05567 | 0.05567 | 0.05567 | 0.0 | 0.50 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 1.12 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.01 Other | | 0.6048 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 233429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233429 -8.1989643 -8.1989643 -4.2519797 -5.1885496 4.1349056 -11.702295 -8.1989643 0 233500 -8.1990589 -8.1990589 0.005970568 -0.23963558 0.13131838 0.12622891 -8.1990589 0 233600 -8.1990593 -8.1990593 -0.001750143 -0.0029498502 -0.0033448106 0.0010442318 -8.1990593 0 233700 -8.1990593 -8.1990593 -0.00032478892 0.00029071212 0.00039340749 -0.0016584864 -8.1990593 0 233789 -8.1990593 -8.1990593 1.2349989e-07 -3.6435112e-06 -2.8714305e-06 6.8854414e-06 -8.1990593 0 Loop time of 5.7003 on 1 procs for 360 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 = -8.19896427179 -8.19905929783 -8.19905929783 Force two-norm initial, final = 0.0368178 5.00301e-08 Force max component initial, final = 0.0314207 1.84883e-08 Final line search alpha, max atom move = 0.5 9.24413e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1978 | 5.1978 | 5.1978 | 0.0 | 91.18 Neigh | 0.044631 | 0.044631 | 0.044631 | 0.0 | 0.78 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 1.96 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.00 Modify | 0.017136 | 0.017136 | 0.017136 | 0.0 | 0.30 Other | | 0.3292 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 233789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233789 -8.1990835 -8.1990835 -0.19034182 -6.0970227 5.5388876 -0.012890433 -8.1990835 0 233800 -8.1990862 -8.1990862 0.0031933469 5.8817597e-05 0.0019146542 0.007606569 -8.1990862 0 233900 -8.1990862 -8.1990862 0.0012677377 0.001120013 0.0012826882 0.0014005119 -8.1990862 0 234000 -8.1990862 -8.1990862 0.0001624208 0.00022535901 0.00022363209 3.8271316e-05 -8.1990862 0 234092 -8.1990862 -8.1990862 3.5842998e-06 5.1732137e-05 6.9685898e-05 -0.00011066514 -8.1990862 0 Loop time of 4.78159 on 1 procs for 303 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19908347725 -8.19908616591 -8.19908616591 Force two-norm initial, final = 0.0221132 3.7987e-07 Force max component initial, final = 0.0163676 2.9708e-07 Final line search alpha, max atom move = 1 2.9708e-07 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5607 | 4.5607 | 4.5607 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 0.23 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Other | | 0.2091 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 234092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234092 -8.1970664 -8.1970664 3.6175099 -6.2027437 6.4950338 10.56024 -8.1970664 0 234100 -8.1971176 -8.1971176 -0.3150166 -0.099849291 -0.83434529 -0.010855221 -8.1971176 0 234200 -8.1971362 -8.1971362 0.045544216 0.41438988 0.097067113 -0.37482435 -8.1971362 0 234300 -8.1971379 -8.1971379 0.011043981 -0.034287533 0.10599321 -0.038573738 -8.1971379 0 234400 -8.1971384 -8.1971384 0.013503715 0.07787807 -0.018162982 -0.019203942 -8.1971384 0 234500 -8.1971387 -8.1971387 -0.02380751 0.044520205 -0.073630573 -0.042312162 -8.1971387 0 234600 -8.1971387 -8.1971387 -0.011123179 -0.043135462 0.015329249 -0.005563323 -8.1971387 0 234700 -8.1971387 -8.1971387 0.012833327 0.015991764 0.0079330219 0.014575196 -8.1971387 0 234800 -8.1971387 -8.1971387 0.00010656166 0.00020662945 -0.00054591929 0.00065897483 -8.1971387 0 234900 -8.1971387 -8.1971387 3.7838377e-05 -0.00046953122 4.7503068e-05 0.00053554328 -8.1971387 0 234981 -8.1971387 -8.1971387 -1.2515378e-05 -3.0222167e-05 3.5448866e-06 -1.0868853e-05 -8.1971387 0 Loop time of 14.1476 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19706639836 -8.19713869165 -8.19713869165 Force two-norm initial, final = 0.037763 1.354e-07 Force max component initial, final = 0.028349 8.11603e-08 Final line search alpha, max atom move = 1 8.11603e-08 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.529 | 13.529 | 13.529 | 0.0 | 95.63 Neigh | 0.024361 | 0.024361 | 0.024361 | 0.0 | 0.17 Comm | 0.1267 | 0.1267 | 0.1267 | 0.0 | 0.90 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.16 Other | | 0.4452 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 234981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234981 -8.19386 -8.19386 6.0688544 1.2000085 0.083856609 16.922698 -8.19386 0 235000 -8.1940134 -8.1940134 0.069488077 -0.17207429 -0.10309526 0.48363378 -8.1940134 0 235100 -8.194032 -8.194032 -0.011081671 0.10005003 -0.12402118 -0.0092738628 -8.194032 0 235200 -8.1940324 -8.1940324 -0.082305991 -0.18026611 -0.11819125 0.051539382 -8.1940324 0 235300 -8.1940326 -8.1940326 0.019694849 0.0035365614 0.047478723 0.0080692623 -8.1940326 0 235400 -8.1940327 -8.1940327 0.0095475799 0.0030880005 0.014834204 0.010720535 -8.1940327 0 235500 -8.1940327 -8.1940327 -8.9421688e-06 9.4872174e-05 4.2475276e-05 -0.00016417396 -8.1940327 0 235533 -8.1940327 -8.1940327 1.6665169e-05 2.5183663e-05 3.2796895e-06 2.1532154e-05 -8.1940327 0 Loop time of 8.80093 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19386003925 -8.19403267549 -8.19403267549 Force two-norm initial, final = 0.0466962 1.04461e-07 Force max component initial, final = 0.0454355 6.76323e-08 Final line search alpha, max atom move = 1 6.76323e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3018 | 8.3018 | 8.3018 | 0.0 | 94.33 Neigh | 0.0039825 | 0.0039825 | 0.0039825 | 0.0 | 0.05 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 1.76 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.25 Other | | 0.3183 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 235533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235533 -8.1902158 -8.1902158 7.0108777 -5.1805592 5.959741 20.253451 -8.1902158 0 235600 -8.1904509 -8.1904509 0.90491976 0.5714661 0.90593254 1.2373606 -8.1904509 0 235700 -8.1904544 -8.1904544 -0.078648235 -0.075313669 0.06660947 -0.22724051 -8.1904544 0 235800 -8.1904556 -8.1904556 -0.05533324 -0.2829779 0.067667233 0.049310948 -8.1904556 0 235900 -8.1904566 -8.1904566 -0.0096122664 -0.0025196442 -0.0016966065 -0.024620548 -8.1904566 0 236000 -8.1904569 -8.1904569 -0.012696935 -0.021824949 -0.036530947 0.020265091 -8.1904569 0 236100 -8.1904569 -8.1904569 0.00053521554 0.0016220853 0.0021743573 -0.002190796 -8.1904569 0 236200 -8.1904569 -8.1904569 0.00022635526 -0.002579867 -0.00042838467 0.0036873175 -8.1904569 0 236300 -8.1904569 -8.1904569 0.0047570836 0.0090389816 0.0027558446 0.0024764246 -8.1904569 0 236400 -8.1904569 -8.1904569 1.5674425e-05 2.3475719e-05 7.0995729e-06 1.6447982e-05 -8.1904569 0 236500 -8.1904569 -8.1904569 5.1699509e-08 5.0896714e-08 4.676925e-08 5.7432564e-08 -8.1904569 0 236596 -8.1904569 -8.1904569 2.6081806e-10 -8.5051758e-10 1.5534442e-09 7.9527538e-11 -8.1904569 0 Loop time of 16.8217 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19021577616 -8.19045688589 -8.19045688589 Force two-norm initial, final = 0.0596286 5.31057e-12 Force max component initial, final = 0.0543911 4.17251e-12 Final line search alpha, max atom move = 1 4.17251e-12 Iterations, force evaluations = 1063 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.899 | 15.899 | 15.899 | 0.0 | 94.52 Neigh | 0.028299 | 0.028299 | 0.028299 | 0.0 | 0.17 Comm | 0.15761 | 0.15761 | 0.15761 | 0.0 | 0.94 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.022803 | 0.022803 | 0.022803 | 0.0 | 0.14 Other | | 0.7132 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 236596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236596 -8.1863219 -8.1863219 7.6683721 -4.6859377 5.5248587 22.166195 -8.1863219 0 236600 -8.1863608 -8.1863608 -11.224164 -18.92818 -19.337077 4.5927645 -8.1863608 0 236700 -8.1866042 -8.1866042 -0.017494668 -0.029972136 -0.030089956 0.0075780872 -8.1866042 0 236800 -8.1866045 -8.1866045 0.016729799 0.024382132 0.015218015 0.010589248 -8.1866045 0 236900 -8.1866045 -8.1866045 0.0057272814 -0.015637905 0.0064483262 0.026371423 -8.1866045 0 237000 -8.1866045 -8.1866045 -5.9373127e-05 -9.4536853e-05 1.1506195e-05 -9.5088723e-05 -8.1866045 0 237005 -8.1866045 -8.1866045 4.0186502e-06 -7.1581794e-06 1.8836385e-05 3.7774522e-07 -8.1866045 0 Loop time of 6.50383 on 1 procs for 409 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18632188099 -8.18660453532 -8.18660453532 Force two-norm initial, final = 0.0640216 1.16351e-07 Force max component initial, final = 0.0595445 5.06114e-08 Final line search alpha, max atom move = 0.5 2.53057e-08 Iterations, force evaluations = 409 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0853 | 6.0853 | 6.0853 | 0.0 | 93.57 Neigh | 0.0054729 | 0.0054729 | 0.0054729 | 0.0 | 0.08 Comm | 0.07278 | 0.07278 | 0.07278 | 0.0 | 1.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.3392 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 237005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237005 -8.182696 -8.182696 7.3706742 -3.9854276 4.7966538 21.300796 -8.182696 0 237100 -8.1829523 -8.1829523 -0.59584529 -1.2947749 -0.22903482 -0.26372618 -8.1829523 0 237200 -8.1829541 -8.1829541 -0.024007429 -0.016862512 -0.020831765 -0.034328011 -8.1829541 0 237300 -8.1829541 -8.1829541 0.0013377259 0.00066251421 0.00089752923 0.0024531341 -8.1829541 0 237357 -8.1829541 -8.1829541 8.1066863e-06 -8.830556e-05 -8.6648347e-05 0.00019927397 -8.1829541 0 Loop time of 5.65209 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18269595742 -8.18295414938 -8.18295414938 Force two-norm initial, final = 0.0609529 7.88673e-07 Force max component initial, final = 0.0572379 5.3545e-07 Final line search alpha, max atom move = 0.5 2.67725e-07 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2052 | 5.2052 | 5.2052 | 0.0 | 92.09 Neigh | 0.0095918 | 0.0095918 | 0.0095918 | 0.0 | 0.17 Comm | 0.087329 | 0.087329 | 0.087329 | 0.0 | 1.55 Output | 0.020466 | 0.020466 | 0.020466 | 0.0 | 0.36 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.01 Other | | 0.3287 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 237357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237357 -8.1795853 -8.1795853 6.3969858 -3.2888124 3.9094922 18.570278 -8.1795853 0 237400 -8.1797692 -8.1797692 -0.42174386 -0.58818666 -0.60025977 -0.076785146 -8.1797692 0 237500 -8.1797805 -8.1797805 -0.052690683 0.2254304 -0.10856916 -0.27493329 -8.1797805 0 237600 -8.1797817 -8.1797817 -0.017827039 -0.094206942 0.14287833 -0.10215251 -8.1797817 0 237700 -8.1797821 -8.1797821 -0.011462958 0.033650183 -0.088857886 0.020818829 -8.1797821 0 237800 -8.1797823 -8.1797823 0.0012484942 0.0023266504 0.0041855897 -0.0027667574 -8.1797823 0 237900 -8.1797823 -8.1797823 0.0031706762 0.012095456 0.0056186116 -0.0082020385 -8.1797823 0 238000 -8.1797823 -8.1797823 0.00049838341 0.00050046498 0.00037616858 0.00061851669 -8.1797823 0 238074 -8.1797823 -8.1797823 -9.1344987e-08 2.9933656e-06 -4.8220732e-06 1.5546726e-06 -8.1797823 0 Loop time of 11.4323 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17958530319 -8.17978226092 -8.17978226092 Force two-norm initial, final = 0.0529088 2.31632e-07 Force max component initial, final = 0.0499161 5.30918e-08 Final line search alpha, max atom move = 0.5 2.65459e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 94.59 Neigh | 0.027182 | 0.027182 | 0.027182 | 0.0 | 0.24 Comm | 0.17013 | 0.17013 | 0.17013 | 0.0 | 1.49 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.01 Other | | 0.4193 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 238074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238074 -8.1771046 -8.1771046 5.1312836 -2.5688995 2.9914268 14.971323 -8.1771046 0 238100 -8.1772219 -8.1772219 -0.23698599 -1.1928951 2.6233983 -2.1414612 -8.1772219 0 238200 -8.1772332 -8.1772332 0.044675204 0.063735492 0.0098447505 0.060445368 -8.1772332 0 238300 -8.1772334 -8.1772334 -0.024054327 -0.016815956 -0.02630003 -0.029046996 -8.1772334 0 238400 -8.1772334 -8.1772334 0.041776529 0.018947074 0.0631536 0.043228911 -8.1772334 0 238500 -8.1772334 -8.1772334 -0.0010516057 -0.0030019799 -0.0026787906 0.0025259533 -8.1772334 0 238600 -8.1772334 -8.1772334 -0.002584976 -0.0022707101 -0.0027489401 -0.0027352779 -8.1772334 0 238700 -8.1772334 -8.1772334 -0.00013302397 0.00010422942 0.00019895428 -0.00070225561 -8.1772334 0 238772 -8.1772334 -8.1772334 0.00037501547 3.7944912e-05 0.00010311644 0.00098398507 -8.1772334 0 Loop time of 11.1019 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17710463223 -8.17723341945 -8.17723341945 Force two-norm initial, final = 0.042533 2.66602e-06 Force max component initial, final = 0.0402535 2.64559e-06 Final line search alpha, max atom move = 1 2.64559e-06 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 93.70 Neigh | 0.066576 | 0.066576 | 0.066576 | 0.0 | 0.60 Comm | 0.14064 | 0.14064 | 0.14064 | 0.0 | 1.27 Output | 0.016505 | 0.016505 | 0.016505 | 0.0 | 0.15 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.01 Other | | 0.4736 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 238772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238772 -8.1753066 -8.1753066 3.7112168 -1.8420706 2.0757308 10.89999 -8.1753066 0 238800 -8.1753697 -8.1753697 0.23937734 0.32929434 0.21416225 0.17467543 -8.1753697 0 238900 -8.1753755 -8.1753755 0.031861306 0.011027417 0.025760123 0.058796378 -8.1753755 0 239000 -8.1753756 -8.1753756 0.025451227 0.040721175 0.036707157 -0.0010746511 -8.1753756 0 239100 -8.1753756 -8.1753756 0.0034140806 0.019229465 0.018596657 -0.027583881 -8.1753756 0 239171 -8.1753756 -8.1753756 8.756461e-05 9.6297342e-05 0.00075016863 -0.00058377214 -8.1753756 0 Loop time of 6.3836 on 1 procs for 399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17530659208 -8.1753756327 -8.1753756327 Force two-norm initial, final = 0.0309032 3.76282e-06 Force max component initial, final = 0.0293136 2.01776e-06 Final line search alpha, max atom move = 1 2.01776e-06 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9943 | 5.9943 | 5.9943 | 0.0 | 93.90 Neigh | 0.067995 | 0.067995 | 0.067995 | 0.0 | 1.07 Comm | 0.055847 | 0.055847 | 0.055847 | 0.0 | 0.87 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.2644 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 239171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239171 -8.1742133 -8.1742133 2.2601833 -1.1091969 1.2348216 6.6549253 -8.1742133 0 239200 -8.1742366 -8.1742366 0.025659411 -0.013771798 -0.38360638 0.47435641 -8.1742366 0 239300 -8.1742384 -8.1742384 -0.13137344 -0.13663122 -0.22889938 -0.028589713 -8.1742384 0 239400 -8.174239 -8.174239 0.012692969 0.047195166 0.12799773 -0.13711399 -8.174239 0 239500 -8.1742393 -8.1742393 -0.014430836 0.0089414788 -0.092330351 0.040096363 -8.1742393 0 239600 -8.1742394 -8.1742394 -0.0060729888 -0.010666316 0.011870434 -0.019423085 -8.1742394 0 239700 -8.1742394 -8.1742394 -0.0025999524 -0.0013781683 -0.0042112795 -0.0022104093 -8.1742394 0 239800 -8.1742394 -8.1742394 -0.00028344799 -0.0012722361 0.00033575206 8.6140018e-05 -8.1742394 0 239878 -8.1742394 -8.1742394 2.9373116e-07 -1.0161686e-08 7.8631715e-07 1.0503803e-07 -8.1742394 0 Loop time of 11.2173 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17421328026 -8.17423944547 -8.17423944547 Force two-norm initial, final = 0.0188469 6.04548e-08 Force max component initial, final = 0.0179003 1.09301e-08 Final line search alpha, max atom move = 0.5 5.46503e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 94.26 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 0.22 Comm | 0.14813 | 0.14813 | 0.14813 | 0.0 | 1.32 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.01 Other | | 0.4694 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 239878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239878 -8.1738321 -8.1738321 0.81339617 -0.39588433 0.44225846 2.3938144 -8.1738321 0 239900 -8.1738353 -8.1738353 -0.12008669 -0.21852319 -0.12395391 -0.017782964 -8.1738353 0 240000 -8.1738356 -8.1738356 0.027432489 0.01292464 0.037236335 0.032136493 -8.1738356 0 240100 -8.1738356 -8.1738356 0.00011316247 0.00063893064 -0.0013375323 0.001038089 -8.1738356 0 240200 -8.1738356 -8.1738356 2.088398e-06 1.1028509e-05 -3.3731867e-06 -1.3901284e-06 -8.1738356 0 240209 -8.1738356 -8.1738356 2.9149833e-05 4.6905333e-05 1.3054762e-05 2.7489405e-05 -8.1738356 0 Loop time of 5.25764 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17383212669 -8.17383561119 -8.17383561119 Force two-norm initial, final = 0.00678003 1.50488e-07 Force max component initial, final = 0.00643953 1.26184e-07 Final line search alpha, max atom move = 1 1.26184e-07 Iterations, force evaluations = 331 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0518 | 5.0518 | 5.0518 | 0.0 | 96.09 Neigh | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.02 Comm | 0.073313 | 0.073313 | 0.073313 | 0.0 | 1.39 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.01 Other | | 0.1303 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 240209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240209 -8.174165 -8.174165 -0.60771766 0.2950369 -0.32054377 -1.7976461 -8.174165 0 240300 -8.1741669 -8.1741669 0.072851493 0.13590223 0.061396658 0.021255592 -8.1741669 0 240400 -8.1741669 -8.1741669 0.0017812204 0.0025974506 0.001338124 0.0014080865 -8.1741669 0 240500 -8.1741669 -8.1741669 0.00015696657 0.00025614951 0.00018506697 2.9683232e-05 -8.1741669 0 240564 -8.1741669 -8.1741669 1.079533e-08 -2.7360843e-07 1.262493e-07 1.7974512e-07 -8.1741669 0 Loop time of 5.63356 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1741649927 -8.17416689553 -8.17416689553 Force two-norm initial, final = 0.00507709 2.44947e-08 Force max component initial, final = 0.00483598 5.91537e-09 Final line search alpha, max atom move = 0.5 2.95769e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.34 | 5.34 | 5.34 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094415 | 0.094415 | 0.094415 | 0.0 | 1.68 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.1983 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 240564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240564 -8.17521 -8.17521 -2.0349707 0.90924704 -1.0742101 -5.939949 -8.17521 0 240600 -8.1752289 -8.1752289 -0.01730928 -0.078691532 0.28759352 -0.26082983 -8.1752289 0 240700 -8.1752308 -8.1752308 0.044546133 0.022219732 -0.087033368 0.19845204 -8.1752308 0 240800 -8.1752311 -8.1752311 -0.078899609 -0.10449541 -0.054224092 -0.077979326 -8.1752311 0 240900 -8.1752312 -8.1752312 0.024409509 0.022472475 0.055054766 -0.0042987142 -8.1752312 0 241000 -8.1752312 -8.1752312 0.003205559 -0.0024911391 0.0055963564 0.0065114597 -8.1752312 0 241100 -8.1752312 -8.1752312 -0.0028146918 0.010871981 -0.0085483961 -0.01076766 -8.1752312 0 241200 -8.1752312 -8.1752312 -0.00063419463 -0.0046408938 0.00093707831 0.0018012316 -8.1752312 0 241300 -8.1752312 -8.1752312 -0.00059463054 -0.0019239722 -7.3449767e-05 0.0002135304 -8.1752312 0 241400 -8.1752312 -8.1752312 9.3041488e-05 5.6202811e-05 0.00013491982 8.8001834e-05 -8.1752312 0 241500 -8.1752312 -8.1752312 -0.00014351733 -0.00012047495 -0.00016074106 -0.00014933597 -8.1752312 0 241600 -8.1752312 -8.1752312 2.5094356e-05 5.1776142e-05 -2.0269704e-05 4.3776631e-05 -8.1752312 0 241621 -8.1752312 -8.1752312 -6.5431887e-09 4.7990942e-09 -5.3918326e-08 2.9489665e-08 -8.1752312 0 Loop time of 16.7279 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17520997165 -8.17523121811 -8.17523121811 Force two-norm initial, final = 0.0167598 1.86019e-08 Force max component initial, final = 0.015979 4.91334e-09 Final line search alpha, max atom move = 0.5 2.45667e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 94.52 Neigh | 0.017639 | 0.017639 | 0.017639 | 0.0 | 0.11 Comm | 0.19342 | 0.19342 | 0.19342 | 0.0 | 1.16 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.063558 | 0.063558 | 0.063558 | 0.0 | 0.38 Other | | 0.6424 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 241621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241621 -8.1769559 -8.1769559 -3.4168491 1.5003977 -1.8482226 -9.9027224 -8.1769559 0 241700 -8.1770158 -8.1770158 -0.044617769 -0.20885108 -0.11708339 0.19208117 -8.1770158 0 241800 -8.177016 -8.177016 -0.0050296808 0.014114712 0.048520859 -0.077724614 -8.177016 0 241900 -8.177016 -8.177016 0.0066274654 0.030473183 0.0040415544 -0.014632341 -8.177016 0 242000 -8.177016 -8.177016 0.0054731904 -0.011345713 0.019207261 0.0085580238 -8.177016 0 242100 -8.177016 -8.177016 0.00010712788 0.00036413717 -0.00018585588 0.00014310236 -8.177016 0 242200 -8.177016 -8.177016 7.234592e-05 0.00011667155 9.1075676e-05 9.2905316e-06 -8.177016 0 242300 -8.177016 -8.177016 3.9762181e-05 -1.3406567e-05 0.00014199004 -9.2969308e-06 -8.177016 0 242327 -8.177016 -8.177016 6.401149e-09 -8.4258161e-08 2.6592201e-07 -1.624604e-07 -8.177016 0 Loop time of 11.2248 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17695593325 -8.17701604524 -8.17701604524 Force two-norm initial, final = 0.0279613 6.16041e-08 Force max component initial, final = 0.0266366 1.26568e-08 Final line search alpha, max atom move = 0.5 6.32838e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 93.42 Neigh | 0.027334 | 0.027334 | 0.027334 | 0.0 | 0.24 Comm | 0.10414 | 0.10414 | 0.10414 | 0.0 | 0.93 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.042254 | 0.042254 | 0.042254 | 0.0 | 0.38 Other | | 0.5649 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 242327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242327 -8.1793815 -8.1793815 -4.6503212 2.1266636 -2.6206385 -13.456989 -8.1793815 0 242400 -8.1794907 -8.1794907 0.010033229 0.15486159 0.40688798 -0.53164988 -8.1794907 0 242500 -8.1794945 -8.1794945 0.16907404 -0.13015456 -0.080618213 0.71799489 -8.1794945 0 242600 -8.1794954 -8.1794954 -0.052187376 0.00027326031 -0.059626221 -0.097209166 -8.1794954 0 242700 -8.1794955 -8.1794955 0.010114612 0.013457049 0.010844471 0.0060423166 -8.1794955 0 242800 -8.1794955 -8.1794955 0.0014632081 -0.002245612 -0.0032000796 0.0098353157 -8.1794955 0 242900 -8.1794955 -8.1794955 -0.0034115905 -0.0048198874 -0.0041853099 -0.0012295741 -8.1794955 0 243000 -8.1794955 -8.1794955 -0.0012102232 6.3159556e-05 0.0011602664 -0.0048540954 -8.1794955 0 243100 -8.1794955 -8.1794955 0.00011093339 0.00070289192 0.00016695893 -0.00053705068 -8.1794955 0 243200 -8.1794955 -8.1794955 -0.0008220589 -0.00089226756 -0.0012151853 -0.00035872385 -8.1794955 0 243300 -8.1794955 -8.1794955 1.4693885e-05 1.1608694e-05 3.0509761e-06 2.9421984e-05 -8.1794955 0 243384 -8.1794955 -8.1794955 1.6125297e-10 -1.3378264e-08 2.3328519e-08 -9.4664961e-09 -8.1794955 0 Loop time of 16.7964 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17938152905 -8.17949550549 -8.17949550549 Force two-norm initial, final = 0.0380942 5.47555e-10 Force max component initial, final = 0.036191 1.44638e-10 Final line search alpha, max atom move = 0.5 7.23191e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.616 | 15.616 | 15.616 | 0.0 | 92.98 Neigh | 0.084203 | 0.084203 | 0.084203 | 0.0 | 0.50 Comm | 0.21921 | 0.21921 | 0.21921 | 0.0 | 1.31 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.043144 | 0.043144 | 0.043144 | 0.0 | 0.26 Other | | 0.833 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 243384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243384 -8.1824347 -8.1824347 -5.7425244 2.6941701 -3.3909312 -16.530812 -8.1824347 0 243400 -8.1825861 -8.1825861 -0.60270078 -0.47680595 -0.56204597 -0.76925041 -8.1825861 0 243500 -8.1826032 -8.1826032 0.012425594 0.26814522 -0.82742716 0.59655872 -8.1826032 0 243600 -8.1826107 -8.1826107 0.0049242262 0.068677562 0.0012611369 -0.05516602 -8.1826107 0 243700 -8.1826108 -8.1826108 0.017825756 -0.038174446 0.046879624 0.044772091 -8.1826108 0 243800 -8.1826108 -8.1826108 0.0056144269 0.0086577502 0.0031271899 0.0050583407 -8.1826108 0 243900 -8.1826108 -8.1826108 -0.00090120186 -0.0016739633 -0.0030848905 0.0020552483 -8.1826108 0 244000 -8.1826108 -8.1826108 -0.00022363436 -0.00045907852 0.00041314696 -0.0006249715 -8.1826108 0 244100 -8.1826108 -8.1826108 -0.0001385667 0.00098661737 0.00031034114 -0.0017126586 -8.1826108 0 244200 -8.1826108 -8.1826108 1.593515e-05 0.00011099171 5.8717299e-05 -0.00012190356 -8.1826108 0 244240 -8.1826108 -8.1826108 -4.668355e-05 -3.5065598e-05 -3.1446611e-05 -7.353844e-05 -8.1826108 0 Loop time of 13.617 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 = -8.18243473343 -8.18261078346 -8.18261078346 Force two-norm initial, final = 0.0469238 2.35134e-07 Force max component initial, final = 0.0444477 1.97734e-07 Final line search alpha, max atom move = 1 1.97734e-07 Iterations, force evaluations = 856 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.56 | 12.56 | 12.56 | 0.0 | 92.24 Neigh | 0.047664 | 0.047664 | 0.047664 | 0.0 | 0.35 Comm | 0.20813 | 0.20813 | 0.20813 | 0.0 | 1.53 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.01 Other | | 0.7985 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 16 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 : 244240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244240 -8.1859991 -8.1859991 -6.5168781 3.3192125 -4.0916034 -18.778243 -8.1859991 0 244300 -8.1862158 -8.1862158 -0.38194799 0.15993302 -0.94658032 -0.35919667 -8.1862158 0 244400 -8.1862276 -8.1862276 -0.33676987 0.41603997 -0.94046249 -0.48588708 -8.1862276 0 244500 -8.1862305 -8.1862305 0.14990695 0.3256803 0.059145327 0.064895221 -8.1862305 0 244600 -8.1862311 -8.1862311 0.0057913321 -0.00098891725 0.093993479 -0.075630566 -8.1862311 0 244700 -8.1862312 -8.1862312 -0.0044044879 -0.00036903937 -0.011846532 -0.00099789286 -8.1862312 0 244800 -8.1862312 -8.1862312 -0.00070004759 -0.002293424 0.00031732766 -0.00012404642 -8.1862312 0 244824 -8.1862312 -8.1862312 -2.3493752e-05 4.1345559e-05 0.00011297669 -0.00022480351 -8.1862312 0 Loop time of 9.33425 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18599912788 -8.18623121444 -8.18623121444 Force two-norm initial, final = 0.0535506 7.56955e-07 Force max component initial, final = 0.0504766 6.04305e-07 Final line search alpha, max atom move = 1 6.04305e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7727 | 8.7727 | 8.7727 | 0.0 | 93.98 Neigh | 0.13054 | 0.13054 | 0.13054 | 0.0 | 1.40 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 1.15 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.3218 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 244824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244824 -8.1898399 -8.1898399 -6.8265094 3.9351943 -4.7191826 -19.69554 -8.1898399 0 244900 -8.1900975 -8.1900975 -0.17395584 -0.029432484 -0.085650711 -0.40678434 -8.1900975 0 245000 -8.1900991 -8.1900991 -0.090668261 -0.12312231 -0.013739078 -0.1351434 -8.1900991 0 245100 -8.1900996 -8.1900996 -0.047299916 -0.16011877 -0.058647532 0.076866551 -8.1900996 0 245200 -8.1900999 -8.1900999 -0.02116969 -0.034117977 -0.0089874245 -0.020403668 -8.1900999 0 245300 -8.1901 -8.1901 0.0058181618 -0.0022401045 0.019720492 -2.5902586e-05 -8.1901 0 245375 -8.1901 -8.1901 0.00013934614 0.00067159768 0.00052326664 -0.00077682591 -8.1901 0 Loop time of 8.82344 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 = -8.18983987012 -8.19010001121 -8.19010001121 Force two-norm initial, final = 0.0566359 3.21601e-06 Force max component initial, final = 0.0529259 2.08761e-06 Final line search alpha, max atom move = 1 2.08761e-06 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2791 | 8.2791 | 8.2791 | 0.0 | 93.83 Neigh | 0.11404 | 0.11404 | 0.11404 | 0.0 | 1.29 Comm | 0.078397 | 0.078397 | 0.078397 | 0.0 | 0.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.25 Other | | 0.3301 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245375 -8.1935402 -8.1935402 -6.3996688 4.4983879 -5.1869517 -18.510443 -8.1935402 0 245400 -8.1937542 -8.1937542 -0.57560476 -0.87168085 0.25960062 -1.114734 -8.1937542 0 245500 -8.1937731 -8.1937731 -0.0019244128 -0.010508349 0.031376233 -0.026641123 -8.1937731 0 245600 -8.1937732 -8.1937732 -0.0015325554 0.0013415543 -0.004370486 -0.0015687346 -8.1937732 0 245700 -8.1937732 -8.1937732 -0.00084355303 -0.0016671397 -0.0013994496 0.00053593016 -8.1937732 0 245800 -8.1937732 -8.1937732 -3.1156601e-05 -7.2383721e-05 -7.7007828e-05 5.5921746e-05 -8.1937732 0 245811 -8.1937732 -8.1937732 -4.5633358e-05 -0.00020167482 -0.00025339422 0.00031816897 -8.1937732 0 Loop time of 6.95162 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19354017063 -8.19377315991 -8.19377315991 Force two-norm initial, final = 0.0541623 1.25524e-06 Force max component initial, final = 0.0497256 8.54771e-07 Final line search alpha, max atom move = 1 8.54771e-07 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3765 | 6.3765 | 6.3765 | 0.0 | 91.73 Neigh | 0.048764 | 0.048764 | 0.048764 | 0.0 | 0.70 Comm | 0.17548 | 0.17548 | 0.17548 | 0.0 | 2.52 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.017232 | 0.017232 | 0.017232 | 0.0 | 0.25 Other | | 0.3335 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 245811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245811 -8.1964455 -8.1964455 -4.9009593 4.9098848 -5.3596821 -14.253081 -8.1964455 0 245900 -8.1965837 -8.1965837 0.19468047 0.1975003 0.14327578 0.24326533 -8.1965837 0 246000 -8.1965842 -8.1965842 0.039323692 0.17304798 -0.032071379 -0.023005526 -8.1965842 0 246100 -8.1965846 -8.1965846 -0.059307154 -0.030307986 -0.10717247 -0.040441008 -8.1965846 0 246200 -8.1965849 -8.1965849 -0.025837743 0.09302834 -0.099088505 -0.071453063 -8.1965849 0 246300 -8.1965849 -8.1965849 0.0042154389 0.004436275 0.0081884493 2.1592489e-05 -8.1965849 0 246400 -8.1965849 -8.1965849 9.6996007e-05 0.00010878448 3.2690399e-05 0.00014951315 -8.1965849 0 246500 -8.1965849 -8.1965849 7.1416113e-06 7.0733797e-06 1.2354336e-05 1.9971182e-06 -8.1965849 0 246517 -8.1965849 -8.1965849 2.4935201e-10 -3.7496324e-08 2.9899703e-08 8.3446775e-09 -8.1965849 0 Loop time of 11.2616 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19644548239 -8.19658488213 -8.19658488213 Force two-norm initial, final = 0.0438103 1.20853e-09 Force max component initial, final = 0.0382778 2.7363e-10 Final line search alpha, max atom move = 0.5 1.36815e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 94.87 Neigh | 0.047354 | 0.047354 | 0.047354 | 0.0 | 0.42 Comm | 0.15301 | 0.15301 | 0.15301 | 0.0 | 1.36 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.19 Other | | 0.3553 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 246517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246517 -8.1977213 -8.1977213 -1.9826098 5.2208539 -5.0529612 -6.115722 -8.1977213 0 246600 -8.1977482 -8.1977482 -0.0040743708 0.11502929 0.035155325 -0.16240773 -8.1977482 0 246700 -8.1977486 -8.1977486 0.020055893 0.050926161 0.039492156 -0.030250637 -8.1977486 0 246800 -8.1977486 -8.1977486 0.02123676 0.028927359 0.029040757 0.0057421641 -8.1977486 0 246900 -8.1977486 -8.1977486 -7.9507109e-05 0.00010216653 7.2682191e-06 -0.00034795608 -8.1977486 0 247000 -8.1977486 -8.1977486 0.00024027366 0.00022356313 0.00022941792 0.00026783994 -8.1977486 0 247100 -8.1977486 -8.1977486 -2.6883862e-05 -5.3070771e-05 -4.0985355e-05 1.340454e-05 -8.1977486 0 247160 -8.1977486 -8.1977486 -1.1494694e-05 -6.9615401e-06 2.042672e-08 -2.7542969e-05 -8.1977486 0 Loop time of 10.2149 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19772131434 -8.19774863479 -8.19774863479 Force two-norm initial, final = 0.0257684 7.70911e-08 Force max component initial, final = 0.0164208 7.39558e-08 Final line search alpha, max atom move = 1 7.39558e-08 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6703 | 9.6703 | 9.6703 | 0.0 | 94.67 Neigh | 0.003957 | 0.003957 | 0.003957 | 0.0 | 0.04 Comm | 0.080617 | 0.080617 | 0.080617 | 0.0 | 0.79 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.01 Other | | 0.4583 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 247160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247160 -8.1966403 -8.1966403 2.1387612 5.0336303 -4.1956968 5.5783503 -8.1966403 0 247200 -8.1966602 -8.1966602 -0.24272731 -0.46918281 -0.37469329 0.11569418 -8.1966602 0 247300 -8.1966608 -8.1966608 0.039903813 0.015702908 -0.022242633 0.12625116 -8.1966608 0 247400 -8.1966608 -8.1966608 0.023552839 0.026793041 0.031477274 0.012388202 -8.1966608 0 247500 -8.1966608 -8.1966608 -0.00091310664 0.0083475569 0.0070090398 -0.018095917 -8.1966608 0 247600 -8.1966608 -8.1966608 -0.0020167081 -0.0034534456 -0.00081814362 -0.001778535 -8.1966608 0 247700 -8.1966608 -8.1966608 0.00098835388 0.0018824525 0.00025621456 0.00082639461 -8.1966608 0 247705 -8.1966608 -8.1966608 -0.00052115916 0.00011756924 -0.001026499 -0.00065454773 -8.1966608 0 Loop time of 8.65812 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19664025299 -8.19666084683 -8.19666084683 Force two-norm initial, final = 0.0233445 3.38648e-06 Force max component initial, final = 0.0149767 2.75651e-06 Final line search alpha, max atom move = 1 2.75651e-06 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.284 | 8.284 | 8.284 | 0.0 | 95.68 Neigh | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.02 Comm | 0.040902 | 0.040902 | 0.040902 | 0.0 | 0.47 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.01 Other | | 0.3305 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 247705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247705 -8.1930639 -8.1930639 6.6927312 4.3953368 -2.9734024 18.656259 -8.1930639 0 247800 -8.1932682 -8.1932682 0.29619502 0.75695427 0.42359467 -0.29196387 -8.1932682 0 247900 -8.1932701 -8.1932701 0.050073017 0.065493696 0.15492652 -0.070201162 -8.1932701 0 248000 -8.1932704 -8.1932704 0.077916746 0.17538684 0.0046793399 0.053684058 -8.1932704 0 248100 -8.1932705 -8.1932705 -0.013209674 -0.012816822 -0.012528263 -0.014283939 -8.1932705 0 248200 -8.1932705 -8.1932705 -0.0053913028 -0.0049878619 -0.0063992177 -0.0047868288 -8.1932705 0 248300 -8.1932705 -8.1932705 0.0014687529 0.0016688053 0.0011190506 0.0016184028 -8.1932705 0 248359 -8.1932705 -8.1932705 -0.00041495427 -0.00010469109 -0.00065407982 -0.0004860919 -8.1932705 0 Loop time of 10.4532 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19306390885 -8.19327052682 -8.19327052682 Force two-norm initial, final = 0.0532768 2.21584e-06 Force max component initial, final = 0.0500923 1.75681e-06 Final line search alpha, max atom move = 1 1.75681e-06 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8464 | 9.8464 | 9.8464 | 0.0 | 94.20 Neigh | 0.089802 | 0.089802 | 0.089802 | 0.0 | 0.86 Comm | 0.08215 | 0.08215 | 0.08215 | 0.0 | 0.79 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.01 Other | | 0.4332 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248359 -8.1876351 -8.1876351 10.472742 3.2243821 -1.67355 29.867394 -8.1876351 0 248400 -8.1881098 -8.1881098 1.4399574 0.36418193 1.2135472 2.7421429 -8.1881098 0 248500 -8.1881352 -8.1881352 -0.53177962 -0.57537664 -0.49231734 -0.52764488 -8.1881352 0 248600 -8.1881354 -8.1881354 -0.016435197 -0.0096555629 -0.027839014 -0.011811014 -8.1881354 0 248700 -8.1881354 -8.1881354 -0.00099900701 0.0011067337 -0.0042841479 0.00018039317 -8.1881354 0 248800 -8.1881354 -8.1881354 -0.00082149019 -0.0015686692 -0.0018570338 0.00096123237 -8.1881354 0 248900 -8.1881354 -8.1881354 0.00095484879 0.0011811276 0.0012671071 0.00041631171 -8.1881354 0 248922 -8.1881354 -8.1881354 -0.0005972625 -0.00037052941 -0.00032501356 -0.0010962445 -8.1881354 0 Loop time of 9.00185 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1876351335 -8.18813538138 -8.18813538138 Force two-norm initial, final = 0.0827548 3.23321e-06 Force max component initial, final = 0.0802153 2.94394e-06 Final line search alpha, max atom move = 1 2.94394e-06 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3683 | 8.3683 | 8.3683 | 0.0 | 92.96 Neigh | 0.12643 | 0.12643 | 0.12643 | 0.0 | 1.40 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 1.29 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.01 Other | | 0.3899 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 248922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248922 -8.1813516 -8.1813516 12.718 1.83454 -0.58019263 36.899652 -8.1813516 0 249000 -8.1820692 -8.1820692 -0.056351279 0.066668947 -0.43040673 0.19468394 -8.1820692 0 249100 -8.1820793 -8.1820793 0.17740369 0.14620174 0.17730507 0.20870427 -8.1820793 0 249200 -8.1820803 -8.1820803 0.10403898 0.092392029 0.118999 0.10072591 -8.1820803 0 249300 -8.1820815 -8.1820815 0.14445519 0.19147134 0.10321929 0.13867495 -8.1820815 0 249400 -8.1820816 -8.1820816 -0.00034750564 0.022875165 -0.019733099 -0.0041845837 -8.1820816 0 249500 -8.1820816 -8.1820816 -0.01840177 -0.013374121 -0.021128631 -0.020702557 -8.1820816 0 249600 -8.1820816 -8.1820816 0.0047514456 -0.025987887 0.022050765 0.018191459 -8.1820816 0 249700 -8.1820816 -8.1820816 -0.00094113214 -0.00057253474 -0.0058331585 0.0035822968 -8.1820816 0 249800 -8.1820816 -8.1820816 -9.9528612e-06 3.7296616e-05 2.0393488e-05 -8.7548687e-05 -8.1820816 0 249900 -8.1820816 -8.1820816 2.665388e-06 5.7207881e-07 2.2571475e-06 5.1669378e-06 -8.1820816 0 250000 -8.1820816 -8.1820816 -1.0824397e-08 -1.4642461e-08 8.2219358e-08 -1.0005009e-07 -8.1820816 0 250100 -8.1820816 -8.1820816 3.9430776e-08 3.9626982e-08 4.3043202e-08 3.5622143e-08 -8.1820816 0 250166 -8.1820816 -8.1820816 -1.366231e-09 1.0602044e-09 -2.6067565e-09 -2.5521409e-09 -8.1820816 0 Loop time of 19.7694 on 1 procs for 1244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18135157723 -8.1820816226 -8.1820816226 Force two-norm initial, final = 0.101638 1.02648e-11 Force max component initial, final = 0.0991426 7.00725e-12 Final line search alpha, max atom move = 1 7.00725e-12 Iterations, force evaluations = 1244 2483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.505 | 18.505 | 18.505 | 0.0 | 93.61 Neigh | 0.070733 | 0.070733 | 0.070733 | 0.0 | 0.36 Comm | 0.22978 | 0.22978 | 0.22978 | 0.0 | 1.16 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0027266 | 0.0027266 | 0.0027266 | 0.0 | 0.01 Other | | 0.9605 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 250166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250166 -8.1750326 -8.1750326 13.30525 0.39884678 0.1396296 39.377273 -8.1750326 0 250200 -8.1757863 -8.1757863 0.35144706 -0.16844852 0.23719738 0.98559231 -8.1757863 0 250300 -8.1758417 -8.1758417 -0.11500043 0.17774167 -0.010996865 -0.51174609 -8.1758417 0 250400 -8.1758422 -8.1758422 0.012539288 0.09545905 0.086114162 -0.14395535 -8.1758422 0 250500 -8.1758423 -8.1758423 -0.00041270209 -0.0052763318 0.0030959 0.00094232551 -8.1758423 0 250600 -8.1758423 -8.1758423 0.00043685723 -0.00051878195 0.00073313534 0.0010962183 -8.1758423 0 250700 -8.1758423 -8.1758423 3.124944e-05 2.8167646e-05 3.4591074e-05 3.0989599e-05 -8.1758423 0 250733 -8.1758423 -8.1758423 -6.9488883e-05 -1.4962598e-05 -8.9384456e-05 -0.0001041196 -8.1758423 0 Loop time of 9.08138 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17503257934 -8.17584234563 -8.17584234563 Force two-norm initial, final = 0.108313 3.94238e-07 Force max component initial, final = 0.105853 2.79875e-07 Final line search alpha, max atom move = 1 2.79875e-07 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3698 | 8.3698 | 8.3698 | 0.0 | 92.16 Neigh | 0.029789 | 0.029789 | 0.029789 | 0.0 | 0.33 Comm | 0.21338 | 0.21338 | 0.21338 | 0.0 | 2.35 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.01 Other | | 0.4669 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 250733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250733 -8.1691507 -8.1691507 12.771242 -0.6788592 0.53300608 38.459578 -8.1691507 0 250800 -8.1698838 -8.1698838 0.7013836 0.39353861 0.55961386 1.1509983 -8.1698838 0 250900 -8.1699126 -8.1699126 -0.02951828 -0.029602186 -0.029756858 -0.029195796 -8.1699126 0 251000 -8.1699133 -8.1699133 0.03024271 -0.0044086843 -0.014576854 0.10971367 -8.1699133 0 251100 -8.1699133 -8.1699133 0.00040337428 -0.0032065835 0.0016503815 0.0027663249 -8.1699133 0 251200 -8.1699133 -8.1699133 -5.3721299e-06 -3.5717283e-05 -2.9973362e-05 4.9574255e-05 -8.1699133 0 251227 -8.1699133 -8.1699133 -4.5763216e-06 -2.5706953e-06 -9.3815145e-06 -1.776755e-06 -8.1699133 0 Loop time of 7.93359 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16915071786 -8.16991333459 -8.16991333459 Force two-norm initial, final = 0.105797 4.07498e-08 Force max component initial, final = 0.103444 2.52458e-08 Final line search alpha, max atom move = 1 2.52458e-08 Iterations, force evaluations = 494 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.233 | 7.233 | 7.233 | 0.0 | 91.17 Neigh | 0.054373 | 0.054373 | 0.054373 | 0.0 | 0.69 Comm | 0.039407 | 0.039407 | 0.039407 | 0.0 | 0.50 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.01 Other | | 0.6055 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 251227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251227 -8.1639173 -8.1639173 11.639163 -1.2862605 0.70157475 35.502176 -8.1639173 0 251300 -8.1645548 -8.1645548 3.4858674 7.8709522 0.82729638 1.7593535 -8.1645548 0 251400 -8.1645638 -8.1645638 -0.012927581 -0.32381982 0.11758483 0.16745225 -8.1645638 0 251500 -8.1645644 -8.1645644 -0.26006526 -0.17065934 -0.27168208 -0.33785437 -8.1645644 0 251600 -8.1645649 -8.1645649 0.023562802 0.11260555 -0.26883496 0.22691782 -8.1645649 0 251700 -8.164565 -8.164565 0.00057209254 0.0017355211 0.0015569925 -0.0015762359 -8.164565 0 251800 -8.164565 -8.164565 -0.0060320389 -0.011259046 -0.0057919078 -0.0010451627 -8.164565 0 251885 -8.164565 -8.164565 -7.0849223e-05 -0.0002714362 -0.0003645477 0.00042343623 -8.164565 0 Loop time of 10.48 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16391732327 -8.1645650232 -8.1645650232 Force two-norm initial, final = 0.0977068 1.68808e-06 Force max component initial, final = 0.0955429 1.13952e-06 Final line search alpha, max atom move = 1 1.13952e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9308 | 9.9308 | 9.9308 | 0.0 | 94.76 Neigh | 0.082861 | 0.082861 | 0.082861 | 0.0 | 0.79 Comm | 0.13894 | 0.13894 | 0.13894 | 0.0 | 1.33 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.3258 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 251885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251885 -8.1594067 -8.1594067 10.192687 -1.5731087 0.73295933 31.418209 -8.1594067 0 251900 -8.1598368 -8.1598368 -0.5699368 -5.1349882 6.295547 -2.8703691 -8.1598368 0 252000 -8.1599073 -8.1599073 -0.14891136 -0.27375813 -0.45727047 0.28429453 -8.1599073 0 252100 -8.1599143 -8.1599143 0.02172006 -0.174712 0.23673134 0.0031408406 -8.1599143 0 252200 -8.1599154 -8.1599154 -0.0057451623 0.15681864 -0.1624451 -0.011609025 -8.1599154 0 252300 -8.1599162 -8.1599162 -0.01057157 -0.013755588 -0.022345015 0.0043858931 -8.1599162 0 252400 -8.1599162 -8.1599162 -0.001705036 -0.0066357415 -0.0090517438 0.010572377 -8.1599162 0 252500 -8.1599162 -8.1599162 0.0018951127 -0.0033396141 -0.0010606617 0.010085614 -8.1599162 0 252600 -8.1599162 -8.1599162 -0.00053296709 -0.00092536431 -0.00093423564 0.00026069866 -8.1599162 0 252700 -8.1599162 -8.1599162 -7.085287e-05 -5.0409109e-05 -5.6675745e-05 -0.00010547376 -8.1599162 0 252800 -8.1599162 -8.1599162 -3.7985301e-06 3.6902476e-05 5.1297887e-05 -9.9595953e-05 -8.1599162 0 252883 -8.1599162 -8.1599162 -1.6343489e-05 -5.0265693e-05 -4.6316108e-05 4.7551336e-05 -8.1599162 0 Loop time of 15.8153 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 = -8.1594066669 -8.15991622021 -8.15991622021 Force two-norm initial, final = 0.0865165 2.26257e-07 Force max component initial, final = 0.0845972 1.35421e-07 Final line search alpha, max atom move = 1 1.35421e-07 Iterations, force evaluations = 998 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.798 | 14.798 | 14.798 | 0.0 | 93.57 Neigh | 0.027 | 0.027 | 0.027 | 0.0 | 0.17 Comm | 0.26528 | 0.26528 | 0.26528 | 0.0 | 1.68 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.14 Other | | 0.7017 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 252883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252883 -8.1556234 -8.1556234 8.6406562 -1.6114399 0.68966463 26.843744 -8.1556234 0 252900 -8.155941 -8.155941 -0.47237838 -0.41403637 -0.68850608 -0.31459268 -8.155941 0 253000 -8.1559976 -8.1559976 0.050583968 0.089829765 0.036051143 0.025870995 -8.1559976 0 253100 -8.1559986 -8.1559986 -0.087393164 -0.19487655 0.047027967 -0.11433091 -8.1559986 0 253200 -8.1559989 -8.1559989 -0.019338702 -0.039441163 -0.0051187291 -0.013456214 -8.1559989 0 253300 -8.155999 -8.155999 0.0017334139 -0.029589169 0.047635815 -0.012846404 -8.155999 0 253400 -8.155999 -8.155999 -0.0024149436 -0.016277891 0.012529575 -0.0034965152 -8.155999 0 253500 -8.155999 -8.155999 -0.0024999846 -0.0096055866 0.0039409752 -0.0018353425 -8.155999 0 253600 -8.155999 -8.155999 -0.0012776022 -0.0013333155 -7.6047881e-05 -0.0024234433 -8.155999 0 253700 -8.155999 -8.155999 0.0012146379 0.0015000896 0.0012011375 0.0009426864 -8.155999 0 253757 -8.155999 -8.155999 -0.0011729052 -0.0016767054 -0.00055317316 -0.001288837 -8.155999 0 Loop time of 13.9689 on 1 procs for 874 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15562343144 -8.15599903003 -8.15599903003 Force two-norm initial, final = 0.0739594 5.89628e-06 Force max component initial, final = 0.0723151 4.51907e-06 Final line search alpha, max atom move = 1 4.51907e-06 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.25 | 13.25 | 13.25 | 0.0 | 94.85 Neigh | 0.095171 | 0.095171 | 0.095171 | 0.0 | 0.68 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.80 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.022365 | 0.022365 | 0.022365 | 0.0 | 0.16 Other | | 0.4902 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 253757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253757 -8.1525429 -8.1525429 7.0919613 -1.4742767 0.60780308 22.142358 -8.1525429 0 253800 -8.1527917 -8.1527917 -1.5143072 -1.3604644 -1.2137186 -1.9687385 -8.1527917 0 253900 -8.1528016 -8.1528016 0.0023438455 0.07615035 -0.028327216 -0.040791598 -8.1528016 0 254000 -8.1528018 -8.1528018 -0.097780367 -0.17662916 -0.085221523 -0.031490422 -8.1528018 0 254100 -8.1528018 -8.1528018 0.014033903 0.0044675543 0.022350816 0.015283339 -8.1528018 0 254200 -8.1528018 -8.1528018 -4.057613e-05 0.0002593464 -0.00010435992 -0.00027671486 -8.1528018 0 254270 -8.1528018 -8.1528018 3.7459564e-05 5.0271413e-05 3.786896e-05 2.4238321e-05 -8.1528018 0 Loop time of 8.19371 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15254293567 -8.15280180876 -8.15280180876 Force two-norm initial, final = 0.0610314 2.09036e-07 Force max component initial, final = 0.0596755 1.35539e-07 Final line search alpha, max atom move = 1 1.35539e-07 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8657 | 7.8657 | 7.8657 | 0.0 | 96.00 Neigh | 0.044909 | 0.044909 | 0.044909 | 0.0 | 0.55 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 1.49 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.26 Other | | 0.1394 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 254270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254270 -8.1501297 -8.1501297 5.5030348 -1.3476189 0.48075623 17.375967 -8.1501297 0 254300 -8.1502765 -8.1502765 0.34728402 0.092515192 0.7105361 0.23880076 -8.1502765 0 254400 -8.1502866 -8.1502866 0.091209649 0.14533814 -0.40476883 0.53305963 -8.1502866 0 254500 -8.1502898 -8.1502898 -0.043780672 0.097895924 -0.023892219 -0.20534572 -8.1502898 0 254600 -8.1502913 -8.1502913 -0.13200597 -0.20584397 -0.0076123392 -0.1825616 -8.1502913 0 254700 -8.1502922 -8.1502922 -0.064858614 -0.037081093 -0.085803612 -0.071691135 -8.1502922 0 254800 -8.1502922 -8.1502922 0.00052877121 0.00085732531 -0.0018852407 0.002614229 -8.1502922 0 254900 -8.1502922 -8.1502922 0.0043183787 0.0075324102 0.0039084579 0.0015142681 -8.1502922 0 255000 -8.1502922 -8.1502922 -0.00012035235 -0.00017549884 -0.00016307586 -2.2482354e-05 -8.1502922 0 255100 -8.1502922 -8.1502922 2.1149426e-05 1.379086e-05 1.5590973e-05 3.4066444e-05 -8.1502922 0 255111 -8.1502922 -8.1502922 -6.0519539e-06 -1.6283034e-05 -1.5312201e-05 1.3439373e-05 -8.1502922 0 Loop time of 13.4912 on 1 procs for 841 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 = -8.15012974035 -8.15029223711 -8.15029223711 Force two-norm initial, final = 0.0479369 1.15862e-07 Force max component initial, final = 0.0468468 4.3914e-08 Final line search alpha, max atom move = 1 4.3914e-08 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.424 | 12.424 | 12.424 | 0.0 | 92.09 Neigh | 0.047597 | 0.047597 | 0.047597 | 0.0 | 0.35 Comm | 0.33673 | 0.33673 | 0.33673 | 0.0 | 2.50 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.01 Other | | 0.6808 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 255111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255111 -8.1483459 -8.1483459 4.0620304 -1.061322 0.36871247 12.878701 -8.1483459 0 255200 -8.1484363 -8.1484363 0.016163948 0.45152776 0.12497229 -0.52800821 -8.1484363 0 255300 -8.1484365 -8.1484365 -0.018229128 -0.0039449575 -0.019735574 -0.031006853 -8.1484365 0 255400 -8.1484366 -8.1484366 -0.0028549203 -0.0050073465 -8.6026639e-05 -0.0034713877 -8.1484366 0 255500 -8.1484366 -8.1484366 -0.00027140539 -6.3617936e-05 -0.00057677114 -0.00017382711 -8.1484366 0 255600 -8.1484366 -8.1484366 0.0010786584 0.0014775508 0.00045979724 0.0012986271 -8.1484366 0 255648 -8.1484366 -8.1484366 -1.2927744e-06 -4.1123932e-06 3.2326116e-06 -2.9985417e-06 -8.1484366 0 Loop time of 8.53375 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14834585328 -8.14843656166 -8.14843656166 Force two-norm initial, final = 0.0355436 2.19073e-08 Force max component initial, final = 0.034732 1.10932e-08 Final line search alpha, max atom move = 1 1.10932e-08 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0385 | 8.0385 | 8.0385 | 0.0 | 94.20 Neigh | 0.046318 | 0.046318 | 0.046318 | 0.0 | 0.54 Comm | 0.097869 | 0.097869 | 0.097869 | 0.0 | 1.15 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.01 Other | | 0.3497 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 255648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255648 -8.1471658 -8.1471658 2.691251 -0.71592418 0.26409543 8.5255817 -8.1471658 0 255700 -8.1472051 -8.1472051 -0.074638232 -0.14729526 -0.055608381 -0.021011052 -8.1472051 0 255800 -8.1472062 -8.1472062 0.05125912 0.10887205 0.012242255 0.032663054 -8.1472062 0 255900 -8.1472062 -8.1472062 0.0063277644 -0.014286156 0.031646189 0.0016232602 -8.1472062 0 256000 -8.1472063 -8.1472063 0.0017289978 -0.0011721344 0.0011938745 0.0051652533 -8.1472063 0 256100 -8.1472063 -8.1472063 -0.00045231986 0.0013725643 -0.0016084031 -0.0011211207 -8.1472063 0 256200 -8.1472063 -8.1472063 2.578498e-07 -2.8917382e-06 1.8510004e-06 1.8142872e-06 -8.1472063 0 Loop time of 8.73764 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14716577534 -8.14720625548 -8.14720625548 Force two-norm initial, final = 0.0235355 1.18281e-08 Force max component initial, final = 0.0229974 7.80158e-09 Final line search alpha, max atom move = 0.5 3.90079e-09 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3195 | 8.3195 | 8.3195 | 0.0 | 95.21 Neigh | 0.0054016 | 0.0054016 | 0.0054016 | 0.0 | 0.06 Comm | 0.061072 | 0.061072 | 0.061072 | 0.0 | 0.70 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.3503 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 256200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256200 -8.146565 -8.146565 1.3566062 -0.38246504 0.16046571 4.2918179 -8.146565 0 256300 -8.1465755 -8.1465755 -0.051689341 -0.020987325 -0.059140344 -0.074940352 -8.1465755 0 256400 -8.1465756 -8.1465756 -0.0019217341 0.0023716039 0.00031641349 -0.0084532197 -8.1465756 0 256500 -8.1465756 -8.1465756 0.0020165899 0.0041704952 0.0042345485 -0.0023552739 -8.1465756 0 256600 -8.1465756 -8.1465756 0.00092145129 0.0013849601 0.0012013749 0.00017801887 -8.1465756 0 256700 -8.1465756 -8.1465756 0.00025709738 0.00016909739 -0.00011250141 0.00071469618 -8.1465756 0 256800 -8.1465756 -8.1465756 -1.2828596e-06 -2.0029561e-05 -2.9690008e-05 4.587099e-05 -8.1465756 0 256900 -8.1465756 -8.1465756 -4.1701339e-07 -9.3543349e-07 -4.6369414e-07 1.4808746e-07 -8.1465756 0 256906 -8.1465756 -8.1465756 1.9095833e-09 -5.2989818e-10 5.8762946e-09 3.8235356e-10 -8.1465756 0 Loop time of 11.1465 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14656504887 -8.14657563476 -8.14657563476 Force two-norm initial, final = 0.0118603 9.06226e-10 Force max component initial, final = 0.0115787 1.79252e-10 Final line search alpha, max atom move = 0.5 8.96259e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 96.29 Neigh | 0.023013 | 0.023013 | 0.023013 | 0.0 | 0.21 Comm | 0.074764 | 0.074764 | 0.074764 | 0.0 | 0.67 Output | 0.020626 | 0.020626 | 0.020626 | 0.0 | 0.19 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.01 Other | | 0.2939 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 256906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256906 -8.1465308 -8.1465308 0.07951462 -0.064977979 0.03245611 0.27106573 -8.1465308 0 257000 -8.1465308 -8.1465308 1.5306978e-06 0.0001842391 5.9976288e-06 -0.00018564463 -8.1465308 0 257034 -8.1465308 -8.1465308 -4.1494707e-07 -2.095166e-06 1.3368106e-05 -1.2517781e-05 -8.1465308 0 Loop time of 1.95224 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14653078723 -8.14653083414 -8.14653083414 Force two-norm initial, final = 0.000772999 2.66082e-07 Force max component initial, final = 0.000731354 6.3405e-08 Final line search alpha, max atom move = 0.5 3.17025e-08 Iterations, force evaluations = 128 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9338 | 1.9338 | 1.9338 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044656 | 0.0044656 | 0.0044656 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Other | | 0.01364 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 257034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257034 -8.1470637 -8.1470637 -1.2041617 0.20835403 -0.110513 -3.7103262 -8.1470637 0 257100 -8.1470709 -8.1470709 -0.026154082 -0.019908942 0.10718577 -0.16573907 -8.1470709 0 257200 -8.1470715 -8.1470715 0.10493518 0.071339176 0.12510617 0.11836019 -8.1470715 0 257300 -8.1470716 -8.1470716 -0.017491346 -0.039235938 -0.041091128 0.027853029 -8.1470716 0 257400 -8.1470717 -8.1470717 -0.036133199 -0.0612285 -0.045911141 -0.0012599565 -8.1470717 0 257500 -8.1470717 -8.1470717 -0.00010816941 -0.00016683795 -0.00031179369 0.0001541234 -8.1470717 0 257534 -8.1470717 -8.1470717 -0.00014673428 -0.00021658612 -0.00013357446 -9.004226e-05 -8.1470717 0 Loop time of 7.91276 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14706372319 -8.14707169716 -8.14707169716 Force two-norm initial, final = 0.0102184 8.85699e-07 Force max component initial, final = 0.0100108 5.84326e-07 Final line search alpha, max atom move = 1 5.84326e-07 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5993 | 7.5993 | 7.5993 | 0.0 | 96.04 Neigh | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.02 Comm | 0.096065 | 0.096065 | 0.096065 | 0.0 | 1.21 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.01 Other | | 0.2148 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 257534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257534 -8.1481804 -8.1481804 -2.412786 0.54084845 -0.21571011 -7.5634963 -8.1481804 0 257600 -8.1482129 -8.1482129 -0.15299995 -0.25906483 -0.019597748 -0.18033728 -8.1482129 0 257700 -8.1482141 -8.1482141 -0.015431848 0.034051194 -0.078283177 -0.0020635616 -8.1482141 0 257800 -8.1482143 -8.1482143 0.026297664 -0.0392441 -0.027967647 0.14610474 -8.1482143 0 257900 -8.1482143 -8.1482143 -0.0042871927 -0.0032961996 -0.0045062956 -0.0050590828 -8.1482143 0 258000 -8.1482143 -8.1482143 0.00048160417 -0.0014016405 0.0019197032 0.00092674983 -8.1482143 0 258100 -8.1482143 -8.1482143 0.00015596612 -0.00057757697 0.00010486372 0.00094061161 -8.1482143 0 258200 -8.1482143 -8.1482143 9.1625069e-07 5.5162847e-06 -8.1963433e-06 5.4288106e-06 -8.1482143 0 258240 -8.1482143 -8.1482143 -2.7446391e-09 -7.078369e-09 7.7362396e-09 -8.891788e-09 -8.1482143 0 Loop time of 11.2188 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1481803636 -8.14821433982 -8.14821433982 Force two-norm initial, final = 0.0208528 8.78657e-09 Force max component initial, final = 0.0204055 2.26265e-09 Final line search alpha, max atom move = 0.5 1.13132e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.23 | 10.23 | 10.23 | 0.0 | 91.18 Neigh | 0.004087 | 0.004087 | 0.004087 | 0.0 | 0.04 Comm | 0.23452 | 0.23452 | 0.23452 | 0.0 | 2.09 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 0.7487 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 258240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258240 -8.1499013 -8.1499013 -3.5856425 0.8584956 -0.30521123 -11.310212 -8.1499013 0 258300 -8.149977 -8.149977 -1.3892331 -0.38245432 -1.106291 -2.678954 -8.149977 0 258400 -8.1499791 -8.1499791 0.011696469 0.03787497 -0.01167198 0.0088864182 -8.1499791 0 258500 -8.1499791 -8.1499791 0.020238438 0.03000608 -0.00067538797 0.031384624 -8.1499791 0 258600 -8.1499791 -8.1499791 -0.0024340569 -0.0026282814 0.012726359 -0.017400248 -8.1499791 0 258700 -8.1499791 -8.1499791 -0.00018282989 -0.0027866841 0.0017797443 0.00045845011 -8.1499791 0 258800 -8.1499791 -8.1499791 -4.1033454e-05 0.0039368313 0.002362411 -0.0064223427 -8.1499791 0 258900 -8.1499791 -8.1499791 -0.00014605011 0.00018490856 -0.00057131565 -5.1743234e-05 -8.1499791 0 259000 -8.1499791 -8.1499791 -0.0007460947 -0.00072199023 -0.0018615415 0.0003452476 -8.1499791 0 259100 -8.1499791 -8.1499791 0.00093847223 0.00089388455 0.001052012 0.00086952014 -8.1499791 0 259193 -8.1499791 -8.1499791 -0.00015975796 -0.00016967245 -0.00016846725 -0.00014113418 -8.1499791 0 Loop time of 14.9589 on 1 procs for 953 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14990128102 -8.14997912431 -8.14997912431 Force two-norm initial, final = 0.0311956 7.52545e-07 Force max component initial, final = 0.0305094 4.57591e-07 Final line search alpha, max atom move = 1 4.57591e-07 Iterations, force evaluations = 953 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.174 | 14.174 | 14.174 | 0.0 | 94.75 Neigh | 0.047598 | 0.047598 | 0.047598 | 0.0 | 0.32 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.89 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 0.01 Other | | 0.6017 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 259193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259193 -8.1522536 -8.1522536 -4.7722725 1.0902806 -0.39690484 -15.010193 -8.1522536 0 259200 -8.1523458 -8.1523458 -0.47598102 -0.62336836 -0.57479411 -0.2297806 -8.1523458 0 259300 -8.1523929 -8.1523929 -0.16406141 -0.6790372 0.13642751 0.050425464 -8.1523929 0 259400 -8.1523937 -8.1523937 -0.01143758 -0.019692416 -0.0091218939 -0.0054984295 -8.1523937 0 259500 -8.1523937 -8.1523937 -0.00077471462 -0.00053943201 -0.0009185225 -0.00086618933 -8.1523937 0 259600 -8.1523937 -8.1523937 -0.000130077 7.6650857e-05 -0.00026934089 -0.00019754097 -8.1523937 0 259700 -8.1523937 -8.1523937 -2.5772408e-06 -1.2313538e-05 -1.1043503e-06 5.6861659e-06 -8.1523937 0 259755 -8.1523937 -8.1523937 1.0528336e-05 2.079312e-05 5.9390561e-08 1.0732496e-05 -8.1523937 0 Loop time of 8.9015 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 = -8.15225360928 -8.15239368105 -8.15239368105 Force two-norm initial, final = 0.0413931 6.31758e-08 Force max component initial, final = 0.0404816 5.60608e-08 Final line search alpha, max atom move = 1 5.60608e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3713 | 8.3713 | 8.3713 | 0.0 | 94.04 Neigh | 0.047643 | 0.047643 | 0.047643 | 0.0 | 0.54 Comm | 0.16452 | 0.16452 | 0.16452 | 0.0 | 1.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.01 Other | | 0.3166 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 259755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259755 -8.1552663 -8.1552663 -5.9782788 1.2059938 -0.48765923 -18.653171 -8.1552663 0 259800 -8.1554792 -8.1554792 0.29883348 -1.0952422 1.5395753 0.45216735 -8.1554792 0 259900 -8.1554857 -8.1554857 0.20495333 0.073147816 0.087464548 0.45424762 -8.1554857 0 260000 -8.1554868 -8.1554868 0.24139348 -0.0063952381 0.22242646 0.50814923 -8.1554868 0 260100 -8.1554871 -8.1554871 -0.042633111 -0.12801646 -0.088966506 0.089083631 -8.1554871 0 260200 -8.1554872 -8.1554872 -0.01735637 -0.021525229 -0.014658939 -0.015884944 -8.1554872 0 260300 -8.1554872 -8.1554872 0.0031133622 0.0025568118 0.0037842595 0.0029990154 -8.1554872 0 260400 -8.1554872 -8.1554872 -0.0044067999 -0.0046165085 -0.0066084818 -0.0019954094 -8.1554872 0 260461 -8.1554872 -8.1554872 -5.0840325e-07 1.2775312e-05 -1.3195566e-05 -1.1049561e-06 -8.1554872 0 Loop time of 11.1995 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1552663331 -8.15548718358 -8.15548718358 Force two-norm initial, final = 0.0514134 2.57708e-07 Force max component initial, final = 0.0502923 4.80177e-08 Final line search alpha, max atom move = 0.5 2.40088e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.659 | 10.659 | 10.659 | 0.0 | 95.17 Neigh | 0.066384 | 0.066384 | 0.066384 | 0.0 | 0.59 Comm | 0.067533 | 0.067533 | 0.067533 | 0.0 | 0.60 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.01 Other | | 0.4052 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 260461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260461 -8.1589697 -8.1589697 -7.1385873 1.2980032 -0.54646218 -22.167303 -8.1589697 0 260500 -8.1592637 -8.1592637 0.28785788 -0.13254235 2.9737388 -1.9776228 -8.1592637 0 260600 -8.159288 -8.159288 0.0045852163 0.013927389 0.0030720163 -0.0032437559 -8.159288 0 260700 -8.1592881 -8.1592881 0.0055611533 0.022889683 -0.047786494 0.041580271 -8.1592881 0 260800 -8.1592881 -8.1592881 -0.00021977954 0.00023626412 -2.8646507e-05 -0.00086695623 -8.1592881 0 260900 -8.1592881 -8.1592881 0.0026172474 0.0012837549 0.0014870701 0.0050809173 -8.1592881 0 260941 -8.1592881 -8.1592881 -5.9947793e-06 5.7440327e-05 0.00012048451 -0.00019590918 -8.1592881 0 Loop time of 7.64014 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15896972988 -8.15928808586 -8.15928808586 Force two-norm initial, final = 0.0610763 7.67515e-07 Force max component initial, final = 0.059746 5.2802e-07 Final line search alpha, max atom move = 1 5.2802e-07 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2211 | 7.2211 | 7.2211 | 0.0 | 94.51 Neigh | 0.089431 | 0.089431 | 0.089431 | 0.0 | 1.17 Comm | 0.095723 | 0.095723 | 0.095723 | 0.0 | 1.25 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.2327 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 260941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260941 -8.1633818 -8.1633818 -8.2776947 1.251456 -0.58726125 -25.497279 -8.1633818 0 261000 -8.1638007 -8.1638007 0.091195483 -0.021779975 -0.12101481 0.41638123 -8.1638007 0 261100 -8.163811 -8.163811 0.15277455 0.25601198 0.14302157 0.059290094 -8.163811 0 261200 -8.1638114 -8.1638114 0.0067969534 -0.080806244 0.0091259545 0.092071149 -8.1638114 0 261300 -8.1638116 -8.1638116 0.0011598214 0.0122001 0.0080505092 -0.016771145 -8.1638116 0 261400 -8.1638117 -8.1638117 -0.0052233116 0.032288778 -0.044053001 -0.0039057115 -8.1638117 0 261500 -8.1638117 -8.1638117 -0.010460249 -0.0054762139 -0.01584573 -0.010058801 -8.1638117 0 261600 -8.1638117 -8.1638117 -0.001617927 -0.0026807244 -0.00013445128 -0.0020386052 -8.1638117 0 261700 -8.1638117 -8.1638117 -0.00024467877 -0.0041245999 -0.0016297283 0.0050202919 -8.1638117 0 261800 -8.1638117 -8.1638117 -0.00013790239 -8.2706926e-05 0.00032454444 -0.00065554468 -8.1638117 0 261900 -8.1638117 -8.1638117 4.9167573e-06 -1.4560634e-05 -7.431749e-06 3.6742655e-05 -8.1638117 0 262000 -8.1638117 -8.1638117 -2.4269566e-05 -2.4280502e-05 -2.4026298e-05 -2.4501898e-05 -8.1638117 0 262061 -8.1638117 -8.1638117 5.7647877e-07 -1.4429783e-07 4.2002068e-07 1.4537135e-06 -8.1638117 0 Loop time of 17.7748 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 = -8.16338175002 -8.16381166383 -8.16381166383 Force two-norm initial, final = 0.0702137 4.31194e-09 Force max component initial, final = 0.0686924 3.91649e-09 Final line search alpha, max atom move = 1 3.91649e-09 Iterations, force evaluations = 1120 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.994 | 16.994 | 16.994 | 0.0 | 95.61 Neigh | 0.082507 | 0.082507 | 0.082507 | 0.0 | 0.46 Comm | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.90 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.018824 | 0.018824 | 0.018824 | 0.0 | 0.11 Other | | 0.519 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 262061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262061 -8.168493 -8.168493 -9.3387129 1.0295066 -0.58717173 -28.458474 -8.168493 0 262100 -8.1690022 -8.1690022 -0.6385974 -0.12086877 -0.81512447 -0.97979897 -8.1690022 0 262200 -8.1690382 -8.1690382 0.050632559 0.038433865 0.014109244 0.099354568 -8.1690382 0 262300 -8.1690383 -8.1690383 0.0034050992 0.089018876 0.033841476 -0.11264505 -8.1690383 0 262400 -8.1690384 -8.1690384 -0.01108575 -0.01879631 -0.023044848 0.0085839067 -8.1690384 0 262500 -8.1690384 -8.1690384 0.0027860602 0.0026525892 0.0045693492 0.0011362422 -8.1690384 0 262600 -8.1690384 -8.1690384 0.00081883601 0.00089038103 0.0012673518 0.00029877516 -8.1690384 0 262700 -8.1690384 -8.1690384 3.3777641e-05 7.577418e-05 1.9209639e-05 6.3491037e-06 -8.1690384 0 262717 -8.1690384 -8.1690384 -5.3067471e-05 -5.8726813e-05 4.5477683e-05 -0.00014595328 -8.1690384 0 Loop time of 10.4854 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16849299109 -8.16903836428 -8.16903836428 Force two-norm initial, final = 0.0783214 4.42377e-07 Force max component initial, final = 0.0766336 3.93035e-07 Final line search alpha, max atom move = 1 3.93035e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8499 | 9.8499 | 9.8499 | 0.0 | 93.94 Neigh | 0.11614 | 0.11614 | 0.11614 | 0.0 | 1.11 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 1.41 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 0.3701 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 28 Dangerous builds = 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 : 262717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262717 -8.1742222 -8.1742222 -10.159946 0.60757248 -0.46554563 -30.621865 -8.1742222 0 262800 -8.1748619 -8.1748619 0.63630283 -0.42854957 1.0446304 1.2928277 -8.1748619 0 262900 -8.1748656 -8.1748656 0.02404771 0.16038456 0.10036886 -0.1886103 -8.1748656 0 263000 -8.1748657 -8.1748657 0.066352057 0.083642449 0.050111391 0.065302331 -8.1748657 0 263100 -8.1748658 -8.1748658 -0.011169262 -0.013465258 -0.023215604 0.0031730777 -8.1748658 0 263200 -8.1748658 -8.1748658 -0.0042772322 -0.010222559 0.0025494707 -0.0051586087 -8.1748658 0 263300 -8.1748658 -8.1748658 -0.00060864475 -0.0013990086 -0.00028214262 -0.00014478298 -8.1748658 0 263400 -8.1748658 -8.1748658 -0.00053084889 -0.0009316676 7.8010311e-05 -0.00073888937 -8.1748658 0 263500 -8.1748658 -8.1748658 -7.6164615e-05 0.00019345355 6.9470875e-05 -0.00049141827 -8.1748658 0 263600 -8.1748658 -8.1748658 -3.2333221e-06 4.4298084e-06 6.1743759e-06 -2.0304151e-05 -8.1748658 0 263646 -8.1748658 -8.1748658 -7.2068526e-08 -1.1618592e-07 -1.1754414e-07 1.7524484e-08 -8.1748658 0 Loop time of 15.3391 on 1 procs for 929 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 = -8.17422222188 -8.1748658029 -8.1748658029 Force two-norm initial, final = 0.0842369 5.5571e-10 Force max component initial, final = 0.0824159 3.16204e-10 Final line search alpha, max atom move = 1 3.16204e-10 Iterations, force evaluations = 929 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.43 | 14.43 | 14.43 | 0.0 | 94.07 Neigh | 0.077454 | 0.077454 | 0.077454 | 0.0 | 0.50 Comm | 0.24874 | 0.24874 | 0.24874 | 0.0 | 1.62 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0020525 | 0.0020525 | 0.0020525 | 0.0 | 0.01 Other | | 0.5804 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 25 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 : 263646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263646 -8.1803591 -8.1803591 -10.604051 -0.13228172 -0.18317594 -31.496696 -8.1803591 0 263700 -8.1810201 -8.1810201 -0.16741452 -0.14524189 -0.31029763 -0.046704048 -8.1810201 0 263800 -8.1810509 -8.1810509 0.019407533 0.044386288 0.074660431 -0.060824119 -8.1810509 0 263900 -8.1810511 -8.1810511 0.030938248 0.074855278 -0.016876952 0.034836419 -8.1810511 0 264000 -8.1810511 -8.1810511 -1.0674102e-05 -0.00011958094 0.0001129459 -2.5387265e-05 -8.1810511 0 264100 -8.1810511 -8.1810511 5.1940956e-05 5.4003193e-05 5.9435804e-05 4.238387e-05 -8.1810511 0 264200 -8.1810511 -8.1810511 2.8839626e-06 4.068403e-06 5.2998949e-06 -7.1641025e-07 -8.1810511 0 264282 -8.1810511 -8.1810511 -1.1503794e-08 1.2546874e-08 3.1792761e-08 -7.8851017e-08 -8.1810511 0 Loop time of 10.9018 on 1 procs for 636 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 = -8.18035911225 -8.18105110037 -8.18105110037 Force two-norm initial, final = 0.0866302 3.88173e-10 Force max component initial, final = 0.0847234 2.12116e-10 Final line search alpha, max atom move = 1 2.12116e-10 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 92.68 Neigh | 0.14538 | 0.14538 | 0.14538 | 0.0 | 1.33 Comm | 0.14362 | 0.14362 | 0.14362 | 0.0 | 1.32 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.16 Other | | 0.4906 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 32 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 : 264282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264282 -8.1864908 -8.1864908 -10.364078 -1.1685094 0.34861309 -30.272339 -8.1864908 0 264300 -8.1870425 -8.1870425 0.56325108 1.905344 -0.61187886 0.39628809 -8.1870425 0 264400 -8.1871281 -8.1871281 -0.017646323 -0.19291357 0.50690606 -0.36693146 -8.1871281 0 264500 -8.1871365 -8.1871365 0.019197733 0.043358887 0.16517028 -0.15093597 -8.1871365 0 264600 -8.1871366 -8.1871366 0.00069527211 0.0016462718 0.0016755189 -0.0012359744 -8.1871366 0 264672 -8.1871366 -8.1871366 4.9862479e-05 -6.1313479e-05 -1.9652926e-05 0.00023055384 -8.1871366 0 Loop time of 6.67436 on 1 procs for 390 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 = -8.18649076794 -8.18713656836 -8.18713656836 Force two-norm initial, final = 0.0833399 7.58444e-07 Force max component initial, final = 0.0813847 6.19875e-07 Final line search alpha, max atom move = 1 6.19875e-07 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2587 | 6.2587 | 6.2587 | 0.0 | 93.77 Neigh | 0.095823 | 0.095823 | 0.095823 | 0.0 | 1.44 Comm | 0.058014 | 0.058014 | 0.058014 | 0.0 | 0.87 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.01 Other | | 0.2608 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 21 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 : 264672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264672 -8.1919469 -8.1919469 -9.0318811 -2.3377284 1.222172 -25.980087 -8.1919469 0 264700 -8.192387 -8.192387 -0.47446192 -0.57915712 -0.49694402 -0.3472846 -8.192387 0 264800 -8.1924199 -8.1924199 0.37658917 -0.062704916 0.66384273 0.52862969 -8.1924199 0 264900 -8.192421 -8.192421 0.054757827 0.14093044 0.081542214 -0.058199172 -8.192421 0 265000 -8.1924217 -8.1924217 0.036156551 0.13546835 -0.0032602042 -0.023738491 -8.1924217 0 265100 -8.1924222 -8.1924222 -0.0007810259 -0.0028045097 0.00051873566 -5.7303627e-05 -8.1924222 0 265200 -8.1924222 -8.1924222 -0.00075826963 -0.0018911298 0.0025128935 -0.0028965726 -8.1924222 0 265300 -8.1924222 -8.1924222 -0.00027996409 0.00039642593 0.00062589623 -0.0018622144 -8.1924222 0 265395 -8.1924222 -8.1924222 -6.4628172e-07 -5.3789734e-05 3.756839e-05 1.4282498e-05 -8.1924222 0 Loop time of 12.2134 on 1 procs for 723 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19194687293 -8.192422168 -8.192422168 Force two-norm initial, final = 0.0718359 3.65055e-07 Force max component initial, final = 0.0698092 1.44461e-07 Final line search alpha, max atom move = 0.5 7.22307e-08 Iterations, force evaluations = 723 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.184 | 11.184 | 11.184 | 0.0 | 91.57 Neigh | 0.075386 | 0.075386 | 0.075386 | 0.0 | 0.62 Comm | 0.24185 | 0.24185 | 0.24185 | 0.0 | 1.98 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.042351 | 0.042351 | 0.042351 | 0.0 | 0.35 Other | | 0.6699 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 265395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265395 -8.1958555 -8.1958555 -6.4053261 -3.5887774 2.4142579 -18.041459 -8.1958555 0 265400 -8.1959998 -8.1959998 5.4600369 12.059013 9.3396772 -5.0185792 -8.1959998 0 265500 -8.1960805 -8.1960805 0.23659694 0.55287799 0.45877874 -0.3018659 -8.1960805 0 265600 -8.1960806 -8.1960806 0.07475405 0.043012468 0.0070550578 0.17419462 -8.1960806 0 265700 -8.1960806 -8.1960806 -0.0016012467 -0.0074589704 -0.0047259362 0.0073811664 -8.1960806 0 265800 -8.1960807 -8.1960807 0.00018350738 0.00048188655 0.00045860408 -0.00038996848 -8.1960807 0 265900 -8.1960807 -8.1960807 -3.3581544e-06 -1.0730544e-05 -5.0417946e-06 5.697875e-06 -8.1960807 0 266000 -8.1960807 -8.1960807 6.4342214e-07 1.8239271e-06 7.6356443e-07 -6.5722511e-07 -8.1960807 0 266053 -8.1960807 -8.1960807 2.5846379e-10 -1.919736e-09 -6.0651263e-10 3.30164e-09 -8.1960807 0 Loop time of 11.0919 on 1 procs for 658 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19585548183 -8.19608065041 -8.19608065041 Force two-norm initial, final = 0.050996 2.03878e-11 Force max component initial, final = 0.0484573 8.86843e-12 Final line search alpha, max atom move = 1 8.86843e-12 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 92.93 Neigh | 0.051622 | 0.051622 | 0.051622 | 0.0 | 0.47 Comm | 0.066928 | 0.066928 | 0.066928 | 0.0 | 0.60 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.01 Other | | 0.6641 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 266053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266053 -8.1974585 -8.1974585 -2.6023509 -4.6206637 3.8168487 -7.0032375 -8.1974585 0 266100 -8.1974893 -8.1974893 0.54350338 1.4229866 0.46822593 -0.26070243 -8.1974893 0 266200 -8.197492 -8.197492 0.10022901 -0.2266572 0.096381029 0.43096319 -8.197492 0 266300 -8.1974925 -8.1974925 0.0087490716 0.076671692 -0.076607485 0.026183008 -8.1974925 0 266400 -8.1974925 -8.1974925 -0.015545275 -0.018838899 0.0049426971 -0.032739623 -8.1974925 0 266500 -8.1974925 -8.1974925 -0.0031941427 -0.0014838237 -0.0017686208 -0.0063299837 -8.1974925 0 266600 -8.1974925 -8.1974925 -0.002712872 -0.0065044548 -0.0087101713 0.0070760102 -8.1974925 0 266700 -8.1974925 -8.1974925 0.0024421129 0.0022951233 0.0025971308 0.0024340845 -8.1974925 0 266800 -8.1974925 -8.1974925 -0.0055654569 -0.0061668205 -0.0024982239 -0.0080313262 -8.1974925 0 266873 -8.1974925 -8.1974925 0.00025503669 0.00021001923 0.00044818023 0.00010691059 -8.1974925 0 Loop time of 13.7286 on 1 procs for 820 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 = -8.19745851346 -8.19749249906 -8.19749249906 Force two-norm initial, final = 0.0251157 1.41331e-06 Force max component initial, final = 0.0188046 1.20315e-06 Final line search alpha, max atom move = 1 1.20315e-06 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 93.89 Neigh | 0.0026612 | 0.0026612 | 0.0026612 | 0.0 | 0.02 Comm | 0.10938 | 0.10938 | 0.10938 | 0.0 | 0.80 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.01 Other | | 0.7246 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 266873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266873 -8.1966003 -8.1966003 1.494641 -5.376967 5.1046868 4.7562031 -8.1966003 0 266900 -8.1966155 -8.1966155 -0.051342816 0.12296182 0.11686059 -0.39385087 -8.1966155 0 267000 -8.1966166 -8.1966166 0.011864259 0.00093661924 0.11202924 -0.07737308 -8.1966166 0 267100 -8.1966169 -8.1966169 -0.029491344 -0.055599672 -0.0047895145 -0.028084844 -8.1966169 0 267200 -8.1966169 -8.1966169 -0.021009919 0.001932011 -0.050744562 -0.014217206 -8.1966169 0 267300 -8.196617 -8.196617 -0.0015712055 0.0014226072 -0.0043991072 -0.0017371166 -8.196617 0 267400 -8.196617 -8.196617 0.00063253486 0.00011497339 0.0010599466 0.00072268458 -8.196617 0 267500 -8.196617 -8.196617 -0.00050364723 -0.00015005183 -0.00077345647 -0.00058743339 -8.196617 0 267595 -8.196617 -8.196617 0.00014607633 0.00020805176 0.00013062011 9.9557103e-05 -8.196617 0 Loop time of 11.5395 on 1 procs for 722 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 = -8.19660025869 -8.19661696181 -8.19661696181 Force two-norm initial, final = 0.0238246 7.13274e-07 Force max component initial, final = 0.0144363 5.58717e-07 Final line search alpha, max atom move = 1 5.58717e-07 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 88.74 Neigh | 0.020156 | 0.020156 | 0.020156 | 0.0 | 0.17 Comm | 0.34038 | 0.34038 | 0.34038 | 0.0 | 2.95 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.9371 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 267595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267595 -8.1938689 -8.1938689 4.9730166 -5.4378287 5.8661355 14.490743 -8.1938689 0 267600 -8.1939457 -8.1939457 -11.717032 -19.71221 -1.7591054 -13.679781 -8.1939457 0 267700 -8.1939981 -8.1939981 0.14695037 0.15941232 0.14156909 0.1398697 -8.1939981 0 267800 -8.1939982 -8.1939982 0.00048230495 -0.044770074 -0.0087483575 0.054965346 -8.1939982 0 267900 -8.1939982 -8.1939982 0.00072335334 0.0010840549 0.00079067966 0.00029532547 -8.1939982 0 268000 -8.1939982 -8.1939982 -0.00033583517 -6.0275283e-05 -7.4381398e-05 -0.00087284883 -8.1939982 0 268100 -8.1939982 -8.1939982 -0.00031811367 -0.00073288495 -0.00075378173 0.00053232568 -8.1939982 0 268184 -8.1939982 -8.1939982 0.00016384788 0.00023173892 0.00022685757 3.2947163e-05 -8.1939982 0 Loop time of 9.33046 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19386894312 -8.19399824255 -8.19399824255 Force two-norm initial, final = 0.0452939 9.13709e-07 Force max component initial, final = 0.0389076 6.22466e-07 Final line search alpha, max atom move = 1 6.22466e-07 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3877 | 8.3877 | 8.3877 | 0.0 | 89.90 Neigh | 0.039124 | 0.039124 | 0.039124 | 0.0 | 0.42 Comm | 0.19333 | 0.19333 | 0.19333 | 0.0 | 2.07 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.23 Other | | 0.6885 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 268184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268184 -8.1906342 -8.1906342 6.264067 1.2705236 -0.11509127 17.636769 -8.1906342 0 268200 -8.1907911 -8.1907911 -0.79308987 -0.58576299 -2.0464084 0.25290177 -8.1907911 0 268300 -8.1908181 -8.1908181 -0.034534018 -0.33545144 -0.22435557 0.45620495 -8.1908181 0 268400 -8.1908186 -8.1908186 0.053673971 0.079918846 0.065476786 0.01562628 -8.1908186 0 268500 -8.1908187 -8.1908187 -0.02006367 -0.013519498 -0.013913393 -0.032758119 -8.1908187 0 268600 -8.1908187 -8.1908187 0.0042972002 -0.001591308 -0.0044760169 0.018958926 -8.1908187 0 268700 -8.1908187 -8.1908187 -0.0014457041 -0.001732784 -0.0023160569 -0.00028827141 -8.1908187 0 268800 -8.1908187 -8.1908187 -1.1488427e-05 -7.6968776e-05 -9.8880375e-06 5.2391533e-05 -8.1908187 0 268889 -8.1908187 -8.1908187 -3.3136859e-07 7.097602e-07 -7.6736578e-07 -9.3650018e-07 -8.1908187 0 Loop time of 11.1805 on 1 procs for 705 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 = -8.19063415358 -8.19081872101 -8.19081872101 Force two-norm initial, final = 0.0486628 4.48084e-09 Force max component initial, final = 0.0473641 2.51487e-09 Final line search alpha, max atom move = 0.5 1.25743e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 94.31 Neigh | 0.0026107 | 0.0026107 | 0.0026107 | 0.0 | 0.02 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 1.29 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.01 Other | | 0.4873 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 268889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268889 -8.1865918 -8.1865918 7.8283986 -4.4994278 5.2207262 22.763897 -8.1865918 0 268900 -8.1868282 -8.1868282 1.3674058 -1.5387197 -3.2293293 8.8702663 -8.1868282 0 269000 -8.1868883 -8.1868883 -0.099512592 -0.032967347 -0.091262421 -0.17430801 -8.1868883 0 269100 -8.1868887 -8.1868887 -0.028297163 0.084224078 -0.11864284 -0.050472728 -8.1868887 0 269200 -8.1868887 -8.1868887 0.018747267 0.027965774 0.061290905 -0.033014877 -8.1868887 0 269300 -8.1868888 -8.1868888 -0.0060824042 -0.002149875 -0.0057376398 -0.010359698 -8.1868888 0 269400 -8.1868888 -8.1868888 -4.200287e-05 -0.00075798737 -0.0007762213 0.0014082001 -8.1868888 0 269485 -8.1868888 -8.1868888 2.3843253e-06 -7.6127584e-05 -8.1379722e-06 9.1418532e-05 -8.1868888 0 Loop time of 9.48702 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 = -8.18659175689 -8.18688876915 -8.18688876915 Force two-norm initial, final = 0.0653085 4.60734e-07 Force max component initial, final = 0.0611485 2.45553e-07 Final line search alpha, max atom move = 1 2.45553e-07 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8661 | 8.8661 | 8.8661 | 0.0 | 93.46 Neigh | 0.086548 | 0.086548 | 0.086548 | 0.0 | 0.91 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 1.40 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.017622 | 0.017622 | 0.017622 | 0.0 | 0.19 Other | | 0.384 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 269485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269485 -8.1825533 -8.1825533 8.1211023 -4.1144572 4.7875145 23.690249 -8.1825533 0 269500 -8.1828089 -8.1828089 -2.6988543 -4.0872026 -3.7507829 -0.2585774 -8.1828089 0 269600 -8.1828594 -8.1828594 -0.21879205 -0.25804507 0.58385401 -0.9821851 -8.1828594 0 269700 -8.1828664 -8.1828664 -0.074035301 0.1352573 -0.30161718 -0.055746019 -8.1828664 0 269800 -8.1828683 -8.1828683 0.026128381 -0.11429353 0.32164754 -0.12896887 -8.1828683 0 269900 -8.1828692 -8.1828692 0.011764312 0.011156965 0.013102392 0.011033578 -8.1828692 0 270000 -8.1828693 -8.1828693 -0.0017028245 -0.0058389155 -0.0030658451 0.0037962872 -8.1828693 0 270100 -8.1828693 -8.1828693 -0.0021201625 -0.00022776699 -0.0020296727 -0.0041030478 -8.1828693 0 270108 -8.1828693 -8.1828693 0.00020019143 -0.00032243351 0.0010370462 -0.00011403837 -8.1828693 0 Loop time of 9.96097 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1825532912 -8.18286925356 -8.18286925356 Force two-norm initial, final = 0.0673422 3.34583e-06 Force max component initial, final = 0.0636572 2.78735e-06 Final line search alpha, max atom move = 1 2.78735e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.482 | 9.482 | 9.482 | 0.0 | 95.19 Neigh | 0.048877 | 0.048877 | 0.048877 | 0.0 | 0.49 Comm | 0.18688 | 0.18688 | 0.18688 | 0.0 | 1.88 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.2415 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14831 ave 14831 max 14831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14831 Ave neighs/atom = 127.853 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 : 270108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270108 -8.178892 -8.178892 7.5349637 -3.5732555 4.1186559 22.059491 -8.178892 0 270200 -8.1791634 -8.1791634 -0.16545231 -0.16749222 -0.15522459 -0.17364012 -8.1791634 0 270300 -8.1791643 -8.1791643 0.03632682 0.060459205 0.05578063 -0.0072593734 -8.1791643 0 270400 -8.1791645 -8.1791645 0.08047973 0.0770226 0.067493591 0.096922999 -8.1791645 0 270500 -8.1791648 -8.1791648 0.015453433 0.01308492 0.034805336 -0.0015299577 -8.1791648 0 270600 -8.1791648 -8.1791648 0.0017122603 0.006702523 0.0063554048 -0.007921147 -8.1791648 0 270700 -8.1791648 -8.1791648 0.0026185213 0.0050687479 0.0041814681 -0.0013946522 -8.1791648 0 270800 -8.1791648 -8.1791648 0.0015937775 -0.0068105227 0.017008113 -0.0054162574 -8.1791648 0 270900 -8.1791648 -8.1791648 0.00079950293 0.0015316748 -2.8607921e-05 0.00089544191 -8.1791648 0 271000 -8.1791648 -8.1791648 -0.00011995558 -0.00069562182 0.00011486707 0.000220888 -8.1791648 0 271047 -8.1791648 -8.1791648 -7.8538814e-05 2.1937296e-05 7.7102956e-05 -0.00033465669 -8.1791648 0 Loop time of 14.8948 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 = -8.17889199052 -8.17916479945 -8.17916479945 Force two-norm initial, final = 0.0624287 9.32082e-07 Force max component initial, final = 0.0592955 8.99517e-07 Final line search alpha, max atom move = 1 8.99517e-07 Iterations, force evaluations = 939 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 93.65 Neigh | 0.06806 | 0.06806 | 0.06806 | 0.0 | 0.46 Comm | 0.24697 | 0.24697 | 0.24697 | 0.0 | 1.66 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.15 Other | | 0.6074 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 271047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271047 -8.1757966 -8.1757966 6.4246859 -2.9786413 3.3407631 18.911936 -8.1757966 0 271100 -8.1759932 -8.1759932 -0.016660091 -0.51498083 0.3488519 0.11614866 -8.1759932 0 271200 -8.1759984 -8.1759984 -0.020839984 -0.026237789 0.00097478856 -0.037256952 -8.1759984 0 271300 -8.1759984 -8.1759984 0.0014920698 0.0018391964 0.00178221 0.00085480306 -8.1759984 0 271369 -8.1759984 -8.1759984 9.6471011e-05 0.00049501943 2.1709574e-05 -0.00022731597 -8.1759984 0 Loop time of 5.16225 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17579660425 -8.17599837833 -8.17599837833 Force two-norm initial, final = 0.0534036 1.52606e-06 Force max component initial, final = 0.0508515 1.3315e-06 Final line search alpha, max atom move = 1 1.3315e-06 Iterations, force evaluations = 322 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9654 | 4.9654 | 4.9654 | 0.0 | 96.19 Neigh | 0.028647 | 0.028647 | 0.028647 | 0.0 | 0.55 Comm | 0.012666 | 0.012666 | 0.012666 | 0.0 | 0.25 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.01 Other | | 0.1548 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 271369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271369 -8.1733508 -8.1733508 5.0907716 -2.3344546 2.5206609 15.086108 -8.1733508 0 271400 -8.1734726 -8.1734726 -0.33483379 -0.51122888 -0.28950212 -0.20377036 -8.1734726 0 271500 -8.1734799 -8.1734799 0.01681539 0.1718539 -0.029156164 -0.092251569 -8.1734799 0 271600 -8.1734801 -8.1734801 0.033527642 -0.016228683 0.0080131172 0.10879849 -8.1734801 0 271700 -8.1734802 -8.1734802 -0.00037550904 0.018752447 -0.039567218 0.019688243 -8.1734802 0 271800 -8.1734802 -8.1734802 0.013860474 -0.0054253622 -0.0066474802 0.053654263 -8.1734802 0 271900 -8.1734802 -8.1734802 0.00088299978 0.0014394215 0.0017771792 -0.00056760133 -8.1734802 0 272000 -8.1734802 -8.1734802 -0.00010552531 -0.00020540777 -9.9880454e-05 -1.1287696e-05 -8.1734802 0 272095 -8.1734802 -8.1734802 -3.4961783e-07 3.1972404e-06 4.1747443e-06 -8.4208382e-06 -8.1734802 0 Loop time of 11.5638 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17335083011 -8.17348023217 -8.17348023217 Force two-norm initial, final = 0.0425184 1.29814e-07 Force max component initial, final = 0.040576 3.41999e-08 Final line search alpha, max atom move = 0.5 1.71e-08 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 95.01 Neigh | 0.099229 | 0.099229 | 0.099229 | 0.0 | 0.86 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 1.09 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.01 Other | | 0.3507 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 272095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272095 -8.1715895 -8.1715895 3.6510826 -1.6949018 1.7429842 10.905165 -8.1715895 0 272100 -8.1716313 -8.1716313 -9.5985643 -9.6559654 -6.7375959 -12.402132 -8.1716313 0 272200 -8.1716579 -8.1716579 0.14428865 0.25145519 -0.015951941 0.19736269 -8.1716579 0 272300 -8.171658 -8.171658 -0.00052839909 -0.028962582 0.10122112 -0.073843731 -8.171658 0 272400 -8.171658 -8.171658 -0.0089747486 -0.0089550305 -0.018010708 4.1492789e-05 -8.171658 0 272500 -8.171658 -8.171658 -0.00076158929 -0.0023650935 0.00300115 -0.0029208244 -8.171658 0 272510 -8.171658 -8.171658 -0.00011127574 0.0013035113 -0.0009581094 -0.00067922911 -8.171658 0 Loop time of 6.59405 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17158951013 -8.17165797247 -8.17165797247 Force two-norm initial, final = 0.0307047 4.78934e-06 Force max component initial, final = 0.0293377 3.50748e-06 Final line search alpha, max atom move = 1 3.50748e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.298 | 6.298 | 6.298 | 0.0 | 95.51 Neigh | 0.0053859 | 0.0053859 | 0.0053859 | 0.0 | 0.08 Comm | 0.076623 | 0.076623 | 0.076623 | 0.0 | 1.16 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.01 Other | | 0.213 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 272510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272510 -8.1705239 -8.1705239 2.2143389 -1.0183079 1.0387612 6.6225634 -8.1705239 0 272600 -8.1705495 -8.1705495 -0.015768874 -0.031568914 0.01056331 -0.026301017 -8.1705495 0 272700 -8.1705495 -8.1705495 -0.0035118918 0.0019009092 -0.0073536672 -0.0050829174 -8.1705495 0 272800 -8.1705495 -8.1705495 -0.0021841978 -0.0021544097 0.0022061957 -0.0066043794 -8.1705495 0 272875 -8.1705495 -8.1705495 1.4583548e-07 1.3931198e-06 6.7768842e-07 -1.6333018e-06 -8.1705495 0 Loop time of 5.78069 on 1 procs for 365 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 = -8.17052385418 -8.17054954364 -8.17054954364 Force two-norm initial, final = 0.0186355 8.33383e-08 Force max component initial, final = 0.0178195 2.0042e-08 Final line search alpha, max atom move = 0.5 1.0021e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5225 | 5.5225 | 5.5225 | 0.0 | 95.53 Neigh | 0.024378 | 0.024378 | 0.024378 | 0.0 | 0.42 Comm | 0.054309 | 0.054309 | 0.054309 | 0.0 | 0.94 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1786 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 272875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272875 -8.1701568 -8.1701568 0.78692491 -0.36058916 0.36820151 2.3531624 -8.1701568 0 272900 -8.1701599 -8.1701599 -0.35708559 -0.60034068 -0.52311529 0.052199202 -8.1701599 0 273000 -8.1701601 -8.1701601 -0.0057235682 -0.012397643 -0.011523707 0.0067506453 -8.1701601 0 273100 -8.1701601 -8.1701601 -0.00012995146 -0.00025370731 2.5151138e-05 -0.00016129823 -8.1701601 0 273200 -8.1701601 -8.1701601 -1.0474643e-05 1.1322973e-05 -2.3022423e-05 -1.972448e-05 -8.1701601 0 273300 -8.1701601 -8.1701601 -2.0420339e-06 -2.3170355e-06 -5.1507101e-07 -3.2939952e-06 -8.1701601 0 273343 -8.1701601 -8.1701601 1.0752567e-06 8.8933764e-07 1.8065967e-06 5.2983584e-07 -8.1701601 0 Loop time of 7.40283 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17015675233 -8.1701600879 -8.1701600879 Force two-norm initial, final = 0.00662341 6.21299e-09 Force max component initial, final = 0.00633238 4.86174e-09 Final line search alpha, max atom move = 1 4.86174e-09 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0095 | 7.0095 | 7.0095 | 0.0 | 94.69 Neigh | 0.017628 | 0.017628 | 0.017628 | 0.0 | 0.24 Comm | 0.090559 | 0.090559 | 0.090559 | 0.0 | 1.22 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.2839 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 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 : 273343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273343 -8.1704886 -8.1704886 -0.61128842 0.27909037 -0.27827042 -1.8346852 -8.1704886 0 273400 -8.1704905 -8.1704905 0.0008009481 0.010213553 0.0098664929 -0.017677202 -8.1704905 0 273500 -8.1704906 -8.1704906 -0.0042215228 -0.00202242 0.0046480299 -0.015290178 -8.1704906 0 273600 -8.1704906 -8.1704906 -7.8446671e-05 -0.0001144141 2.4765669e-05 -0.00014569159 -8.1704906 0 273602 -8.1704906 -8.1704906 0.00084590877 0.0011939035 0.00046009156 0.00088373129 -8.1704906 0 Loop time of 4.12566 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17048858009 -8.17049055327 -8.17049055327 Force two-norm initial, final = 0.00515235 4.21526e-06 Force max component initial, final = 0.00493735 3.21282e-06 Final line search alpha, max atom move = 1 3.21282e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9482 | 3.9482 | 3.9482 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086986 | 0.086986 | 0.086986 | 0.0 | 2.11 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.01 Other | | 0.08977 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 273602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273602 -8.1715172 -8.1715172 -2.0360098 0.80955376 -0.9089168 -6.0086663 -8.1715172 0 273700 -8.171538 -8.171538 0.1174327 0.12570406 0.048304048 0.17828998 -8.171538 0 273800 -8.1715386 -8.1715386 -0.041107371 -0.039699968 -0.0081964316 -0.075425713 -8.1715386 0 273900 -8.1715387 -8.1715387 0.0089993902 -0.0029690927 0.0008336832 0.02913358 -8.1715387 0 274000 -8.1715387 -8.1715387 0.0028780284 0.002211743 0.0030597856 0.0033625567 -8.1715387 0 274100 -8.1715387 -8.1715387 -0.0011633603 -0.0033077564 -0.00049975065 0.00031742622 -8.1715387 0 274200 -8.1715387 -8.1715387 -0.00064099739 -0.00018524235 -0.0010059725 -0.00073177731 -8.1715387 0 274257 -8.1715387 -8.1715387 -0.00015412668 -6.6022874e-05 -0.00030134279 -9.501437e-05 -8.1715387 0 Loop time of 10.358 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 = -8.17151716693 -8.17153869094 -8.17153869094 Force two-norm initial, final = 0.0168343 8.73845e-07 Force max component initial, final = 0.0161695 8.10847e-07 Final line search alpha, max atom move = 1 8.10847e-07 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4596 | 9.4596 | 9.4596 | 0.0 | 91.33 Neigh | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.01 Comm | 0.080875 | 0.080875 | 0.080875 | 0.0 | 0.78 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.01 Other | | 0.8146 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 274257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274257 -8.1732377 -8.1732377 -3.3655966 1.3870585 -1.5516764 -9.9321718 -8.1732377 0 274300 -8.1732956 -8.1732956 0.01554285 0.10790709 -0.10644393 0.04516539 -8.1732956 0 274400 -8.1732978 -8.1732978 0.021934352 -0.042211423 0.12000129 -0.011986807 -8.1732978 0 274500 -8.1732979 -8.1732979 -0.015568891 -0.062833394 0.019317942 -0.0031912206 -8.1732979 0 274600 -8.173298 -8.173298 -0.00042527622 0.01251988 -0.0074940598 -0.0063016493 -8.173298 0 274700 -8.173298 -8.173298 0.0031643849 0.004974308 0.0046526837 -0.00013383686 -8.173298 0 274800 -8.173298 -8.173298 0.0020767681 0.0050106177 0.0041326554 -0.0029129687 -8.173298 0 274900 -8.173298 -8.173298 0.00023328533 0.0012598515 0.0014993667 -0.0020593622 -8.173298 0 274968 -8.173298 -8.173298 -1.2840448e-07 -1.3081817e-05 -6.7127345e-06 1.9409338e-05 -8.173298 0 Loop time of 11.2823 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17323771638 -8.17329795298 -8.17329795298 Force two-norm initial, final = 0.0278692 9.88789e-08 Force max component initial, final = 0.0267251 5.22264e-08 Final line search alpha, max atom move = 0.5 2.61132e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.523 | 10.523 | 10.523 | 0.0 | 93.27 Neigh | 0.027309 | 0.027309 | 0.027309 | 0.0 | 0.24 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 1.14 Output | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.15 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.19 Other | | 0.5647 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 274968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274968 -8.1756384 -8.1756384 -4.6244928 1.9296549 -2.219954 -13.583179 -8.1756384 0 275000 -8.1757451 -8.1757451 -0.24357406 -0.50089734 0.70139102 -0.93121587 -8.1757451 0 275100 -8.1757518 -8.1757518 -0.17362518 -0.56403164 0.30289171 -0.25973562 -8.1757518 0 275200 -8.1757535 -8.1757535 0.020480822 -0.14995974 0.097938004 0.1134642 -8.1757535 0 275300 -8.1757537 -8.1757537 0.019440219 -0.00057756441 -0.038322502 0.097220722 -8.1757537 0 275400 -8.1757537 -8.1757537 0.001211254 0.0043720368 -0.0019432328 0.001204958 -8.1757537 0 275500 -8.1757538 -8.1757538 0.0018307332 0.0025606714 0.0022878225 0.00064370584 -8.1757538 0 275575 -8.1757538 -8.1757538 -0.00016701947 -0.00015663042 -0.00030892567 -3.5502314e-05 -8.1757538 0 Loop time of 9.69409 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 = -8.17563842529 -8.1757537501 -8.1757537501 Force two-norm initial, final = 0.0381714 1.04165e-06 Force max component initial, final = 0.0365429 8.30933e-07 Final line search alpha, max atom move = 1 8.30933e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0758 | 9.0758 | 9.0758 | 0.0 | 93.62 Neigh | 0.092636 | 0.092636 | 0.092636 | 0.0 | 0.96 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 1.46 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.01 Other | | 0.3823 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275575 -8.178685 -8.178685 -5.759243 2.4318852 -2.9064045 -16.80321 -8.178685 0 275600 -8.1788488 -8.1788488 -0.45984077 -0.40524947 -0.47375787 -0.50051497 -8.1788488 0 275700 -8.1788656 -8.1788656 -0.01087668 -0.029767187 -0.013485627 0.010622775 -8.1788656 0 275800 -8.1788656 -8.1788656 -0.0043029821 -0.0023123426 -0.0044046521 -0.0061919516 -8.1788656 0 275887 -8.1788656 -8.1788656 0.00021047674 0.00028475534 0.00039760174 -5.0926854e-05 -8.1788656 0 Loop time of 5.01604 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17868495531 -8.17886560717 -8.17886560717 Force two-norm initial, final = 0.047313 1.35613e-06 Force max component initial, final = 0.0451954 1.06916e-06 Final line search alpha, max atom move = 1 1.06916e-06 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7446 | 4.7446 | 4.7446 | 0.0 | 94.59 Neigh | 0.07214 | 0.07214 | 0.07214 | 0.0 | 1.44 Comm | 0.069576 | 0.069576 | 0.069576 | 0.0 | 1.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.01 Other | | 0.129 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275887 -8.1822882 -8.1822882 -6.6200182 2.9639008 -3.50477 -19.319185 -8.1822882 0 275900 -8.1824877 -8.1824877 -0.35597022 -1.9082576 1.3602996 -0.51995265 -8.1824877 0 276000 -8.1825318 -8.1825318 -0.35093977 -0.55335893 -0.64187516 0.14241479 -8.1825318 0 276100 -8.1825321 -8.1825321 0.023941419 0.084491551 0.031131539 -0.043798833 -8.1825321 0 276200 -8.1825322 -8.1825322 -0.0082610316 -0.029646125 -0.063819461 0.068682491 -8.1825322 0 276300 -8.1825322 -8.1825322 -0.003781512 -0.010729723 -0.0037480364 0.0031332235 -8.1825322 0 276400 -8.1825322 -8.1825322 0.0029873655 0.0029731564 0.0066347215 -0.00064578146 -8.1825322 0 276500 -8.1825322 -8.1825322 -0.0017942579 -0.0019725253 -0.0024722427 -0.00093800569 -8.1825322 0 276567 -8.1825322 -8.1825322 1.2006157e-05 -0.00012783979 1.8335013e-06 0.00016202476 -8.1825322 0 Loop time of 10.8476 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 = -8.18228820441 -8.18253218247 -8.18253218247 Force two-norm initial, final = 0.0545422 5.85602e-07 Force max component initial, final = 0.0519478 4.35688e-07 Final line search alpha, max atom move = 1 4.35688e-07 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 94.38 Neigh | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.99 Comm | 0.099109 | 0.099109 | 0.099109 | 0.0 | 0.91 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.01 Other | | 0.4016 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 276567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276567 -8.1862602 -8.1862602 -7.0941767 3.4650793 -4.0480398 -20.69957 -8.1862602 0 276600 -8.1865273 -8.1865273 1.5980016 0.73295548 1.9906355 2.0704139 -8.1865273 0 276700 -8.186545 -8.186545 0.45457855 0.81503886 0.18382417 0.36487264 -8.186545 0 276800 -8.1865456 -8.1865456 -0.14215662 -0.11418018 -0.16814479 -0.14414489 -8.1865456 0 276900 -8.1865457 -8.1865457 0.039477018 -0.020276181 0.087180783 0.051526451 -8.1865457 0 277000 -8.1865457 -8.1865457 -0.0018678401 -0.0020461104 -0.00055455999 -0.0030028498 -8.1865457 0 277100 -8.1865457 -8.1865457 -0.00097928726 -0.0010656507 0.00034387114 -0.0022160822 -8.1865457 0 277200 -8.1865457 -8.1865457 -0.00049384235 7.2727705e-05 -0.0010735068 -0.00048074792 -8.1865457 0 277278 -8.1865457 -8.1865457 2.1559993e-07 4.8425821e-06 -1.7485871e-05 1.3290088e-05 -8.1865457 0 Loop time of 11.3544 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18626018415 -8.18654573395 -8.18654573395 Force two-norm initial, final = 0.0587061 3.82425e-07 Force max component initial, final = 0.0556415 9.97228e-08 Final line search alpha, max atom move = 0.5 4.98614e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 95.39 Neigh | 0.089767 | 0.089767 | 0.089767 | 0.0 | 0.79 Comm | 0.063239 | 0.063239 | 0.063239 | 0.0 | 0.56 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 0.3683 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 277278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277278 -8.1902521 -8.1902521 -6.957142 3.8582253 -4.4693995 -20.260252 -8.1902521 0 277300 -8.1904979 -8.1904979 0.10676442 -0.061552422 -0.19876589 0.58061158 -8.1904979 0 277400 -8.1905205 -8.1905205 0.44425189 0.0031908531 0.846662 0.48290281 -8.1905205 0 277500 -8.1905262 -8.1905262 -0.28446025 -0.3052041 -0.097980474 -0.45019617 -8.1905262 0 277600 -8.1905279 -8.1905279 -0.11507096 0.19827613 -0.31416523 -0.22932378 -8.1905279 0 277700 -8.1905297 -8.1905297 -0.0072257034 -0.0084776879 -0.009361714 -0.0038377084 -8.1905297 0 277800 -8.1905297 -8.1905297 0.0012003326 -0.003023627 0.0008385825 0.0057860422 -8.1905297 0 277900 -8.1905297 -8.1905297 0.00039610422 0.00045756316 0.00034482598 0.00038592352 -8.1905297 0 277970 -8.1905297 -8.1905297 -1.1305383e-06 3.3966184e-08 -2.8072953e-07 -3.1448515e-06 -8.1905297 0 Loop time of 11.059 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.190252113 -8.19052973277 -8.19052973277 Force two-norm initial, final = 0.0579475 1.53811e-08 Force max component initial, final = 0.0544421 8.4512e-09 Final line search alpha, max atom move = 1 8.4512e-09 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 92.97 Neigh | 0.074505 | 0.074505 | 0.074505 | 0.0 | 0.67 Comm | 0.14855 | 0.14855 | 0.14855 | 0.0 | 1.34 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.01 Other | | 0.5527 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 277970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277970 -8.1936888 -8.1936888 -5.8424767 4.1710403 -4.6436163 -17.054854 -8.1936888 0 278000 -8.1938735 -8.1938735 1.8828137 -0.51650841 3.4502546 2.7146949 -8.1938735 0 278100 -8.1938854 -8.1938854 0.00019831412 -0.08908552 -0.025017496 0.11469796 -8.1938854 0 278200 -8.1938861 -8.1938861 -0.0045045671 -0.074936532 -0.0069257567 0.068348587 -8.1938861 0 278300 -8.1938866 -8.1938866 -0.13417022 -0.040947289 -0.19362446 -0.16793891 -8.1938866 0 278400 -8.1938871 -8.1938871 -0.0024341357 -0.0052601564 0.0064710565 -0.0085133071 -8.1938871 0 278500 -8.1938871 -8.1938871 -0.00014365907 -9.1552016e-06 0.00014633925 -0.00056816125 -8.1938871 0 278600 -8.1938871 -8.1938871 -3.4685274e-06 -9.9819665e-07 5.9548369e-06 -1.5362222e-05 -8.1938871 0 278676 -8.1938871 -8.1938871 3.2803138e-10 -3.0812271e-08 2.0848973e-08 1.0947392e-08 -8.1938871 0 Loop time of 11.2692 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.193688812 -8.19388708882 -8.19388708882 Force two-norm initial, final = 0.0498308 3.6731e-09 Force max component initial, final = 0.045814 7.41886e-10 Final line search alpha, max atom move = 0.5 3.70943e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 92.77 Neigh | 0.071867 | 0.071867 | 0.071867 | 0.0 | 0.64 Comm | 0.16534 | 0.16534 | 0.16534 | 0.0 | 1.47 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.19 Other | | 0.5556 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 278676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278676 -8.1957798 -8.1957798 -3.4013783 4.3790577 -4.4144918 -10.168701 -8.1957798 0 278700 -8.195845 -8.195845 -0.20170293 -0.16233205 0.55686693 -0.99964367 -8.195845 0 278800 -8.1958508 -8.1958508 -0.14996256 -0.06204333 -0.2363646 -0.15147974 -8.1958508 0 278900 -8.1958509 -8.1958509 -0.003071926 -0.00072233054 0.018765676 -0.027259124 -8.1958509 0 279000 -8.1958509 -8.1958509 0.00053852289 0.00021829974 0.0008293732 0.00056789572 -8.1958509 0 279031 -8.1958509 -8.1958509 -1.9680151e-08 -1.5656737e-07 -6.0706969e-07 7.0459661e-07 -8.1958509 0 Loop time of 5.64322 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19577980684 -8.19585087131 -8.19585087131 Force two-norm initial, final = 0.0325897 5.49486e-08 Force max component initial, final = 0.0273088 1.20253e-08 Final line search alpha, max atom move = 0.5 6.01267e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3699 | 5.3699 | 5.3699 | 0.0 | 95.16 Neigh | 0.0039833 | 0.0039833 | 0.0039833 | 0.0 | 0.07 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 0.52 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.01 Other | | 0.239 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 279031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279031 -8.1957206 -8.1957206 0.30454828 4.1639375 -3.71309 0.46279735 -8.1957206 0 279100 -8.195722 -8.195722 -0.00058571744 0.0010906339 -0.0019526783 -0.00089510797 -8.195722 0 279200 -8.195722 -8.195722 -0.00015139336 -2.8216641e-05 -0.00022315755 -0.0002028059 -8.195722 0 279300 -8.195722 -8.195722 -7.6412223e-05 -1.4945944e-06 -9.06421e-05 -0.00013709997 -8.195722 0 279391 -8.195722 -8.195722 1.7932618e-07 3.9071607e-07 -9.5660374e-07 1.1038662e-06 -8.195722 0 Loop time of 5.70873 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19572064333 -8.19572197281 -8.19572197281 Force two-norm initial, final = 0.0150343 9.57863e-09 Force max component initial, final = 0.0111809 2.9641e-09 Final line search alpha, max atom move = 0.5 1.48205e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3026 | 5.3026 | 5.3026 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 1.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.01 Other | | 0.2977 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 279391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279391 -8.1931469 -8.1931469 4.8104152 3.6526387 -2.5741607 13.352768 -8.1931469 0 279400 -8.1932205 -8.1932205 1.3370377 -0.53681238 3.0382174 1.509708 -8.1932205 0 279500 -8.1932547 -8.1932547 -0.1039577 -0.19701925 -0.082202815 -0.032651045 -8.1932547 0 279600 -8.1932549 -8.1932549 -0.013602248 -0.014899952 -0.024984491 -0.00092230041 -8.1932549 0 279700 -8.1932549 -8.1932549 -0.0074776874 0.017634236 -0.0391949 -0.00087239796 -8.1932549 0 279800 -8.1932549 -8.1932549 -0.0017615624 0.0011331822 -0.0027863073 -0.0036315619 -8.1932549 0 279900 -8.1932549 -8.1932549 -4.9953684e-05 -0.00042050755 0.00061406144 -0.00034341495 -8.1932549 0 279980 -8.1932549 -8.1932549 7.5464926e-05 -0.00026053676 0.00017802493 0.00030890661 -8.1932549 0 Loop time of 9.40833 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 = -8.19314692254 -8.19325488633 -8.19325488633 Force two-norm initial, final = 0.0386512 1.34626e-06 Force max component initial, final = 0.035855 8.29443e-07 Final line search alpha, max atom move = 1 8.29443e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7139 | 8.7139 | 8.7139 | 0.0 | 92.62 Neigh | 0.044929 | 0.044929 | 0.044929 | 0.0 | 0.48 Comm | 0.18163 | 0.18163 | 0.18163 | 0.0 | 1.93 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.01 Other | | 0.4663 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 279980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279980 -8.1884711 -8.1884711 8.8980234 2.6677247 -1.3205302 25.346876 -8.1884711 0 280000 -8.1887873 -8.1887873 4.5264734 2.0496143 7.0391251 4.490681 -8.1887873 0 280100 -8.1888377 -8.1888377 0.0051151894 0.055159717 0.082057526 -0.12187168 -8.1888377 0 280200 -8.188838 -8.188838 -0.022617314 0.0011086264 0.015748084 -0.084708654 -8.188838 0 280300 -8.188838 -8.188838 -0.021739265 -0.01550398 -0.011394754 -0.038319061 -8.188838 0 280400 -8.188838 -8.188838 0.001162325 0.011486333 0.0026336312 -0.01063299 -8.188838 0 280500 -8.188838 -8.188838 0.0052880109 0.022911795 0.0066761818 -0.013723944 -8.188838 0 280600 -8.188838 -8.188838 0.0099278958 0.006253824 0.015546564 0.0079832993 -8.188838 0 280700 -8.188838 -8.188838 5.3676039e-08 -3.9361373e-06 6.2678088e-06 -2.1706434e-06 -8.188838 0 280701 -8.188838 -8.188838 5.3676039e-08 -3.9361373e-06 6.2678088e-06 -2.1706434e-06 -8.188838 0 Loop time of 11.5057 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18847114747 -8.18883803258 -8.18883803258 Force two-norm initial, final = 0.0701959 6.13502e-08 Force max component initial, final = 0.0680747 1.68398e-08 Final line search alpha, max atom move = 0.5 8.41988e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 92.61 Neigh | 0.04632 | 0.04632 | 0.04632 | 0.0 | 0.40 Comm | 0.297 | 0.297 | 0.297 | 0.0 | 2.58 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.01 Other | | 0.5055 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 280701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280701 -8.1826346 -8.1826346 11.603722 1.4357266 -0.26543301 33.640872 -8.1826346 0 280800 -8.1832463 -8.1832463 -0.67029782 -0.49083297 -0.24916282 -1.2708977 -8.1832463 0 280900 -8.1832503 -8.1832503 0.21962275 0.22969529 0.2291906 0.19998236 -8.1832503 0 281000 -8.1832505 -8.1832505 -0.040085334 -0.056502128 -0.087898652 0.024144778 -8.1832505 0 281100 -8.1832507 -8.1832507 -0.01032337 -0.0074534974 -0.027458087 0.0039414737 -8.1832507 0 281200 -8.1832507 -8.1832507 -0.0044293644 -0.0013409313 -0.012945541 0.00099837913 -8.1832507 0 281300 -8.1832507 -8.1832507 -0.011397239 -0.0090658281 -0.02351665 -0.001609237 -8.1832507 0 281400 -8.1832507 -8.1832507 -0.0027759862 -0.0044412274 -0.0052830279 0.0013962966 -8.1832507 0 281500 -8.1832507 -8.1832507 -0.00043964263 0.00023425309 -0.0012563442 -0.0002968368 -8.1832507 0 281541 -8.1832507 -8.1832507 6.4731929e-05 2.5702169e-06 0.00010352368 8.810189e-05 -8.1832507 0 Loop time of 13.547 on 1 procs for 840 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 = -8.18263464919 -8.1832507156 -8.1832507156 Force two-norm initial, final = 0.0926268 7.76819e-07 Force max component initial, final = 0.0903818 2.78255e-07 Final line search alpha, max atom move = 1 2.78255e-07 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.979 | 12.979 | 12.979 | 0.0 | 95.81 Neigh | 0.1357 | 0.1357 | 0.1357 | 0.0 | 1.00 Comm | 0.15845 | 0.15845 | 0.15845 | 0.0 | 1.17 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.01 Other | | 0.2717 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 281541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281541 -8.1765342 -8.1765342 12.62915 0.11786211 0.44932444 37.320265 -8.1765342 0 281600 -8.1772493 -8.1772493 0.11090489 0.13866434 -0.38326353 0.57731386 -8.1772493 0 281700 -8.1772666 -8.1772666 -0.12993622 0.043495203 0.1408837 -0.57418755 -8.1772666 0 281800 -8.1772679 -8.1772679 0.016392777 -0.21951921 0.1073979 0.16129965 -8.1772679 0 281900 -8.1772695 -8.1772695 -0.0097366444 -0.020963496 0.023191763 -0.0314382 -8.1772695 0 282000 -8.1772701 -8.1772701 0.0054130188 0.0092826424 0.019193736 -0.012237322 -8.1772701 0 282100 -8.1772701 -8.1772701 -5.9747249e-05 -0.00011735644 -4.4419859e-05 -1.7465446e-05 -8.1772701 0 282200 -8.1772701 -8.1772701 1.4560304e-05 6.5611071e-06 1.1536695e-05 2.558311e-05 -8.1772701 0 282247 -8.1772701 -8.1772701 1.33767e-09 4.8425113e-09 -5.3175039e-09 4.4880026e-09 -8.1772701 0 Loop time of 11.2484 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17653422222 -8.17727012327 -8.17727012327 Force two-norm initial, final = 0.102661 7.18571e-10 Force max component initial, final = 0.100314 1.57883e-10 Final line search alpha, max atom move = 0.5 7.89417e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 93.73 Neigh | 0.051542 | 0.051542 | 0.051542 | 0.0 | 0.46 Comm | 0.20624 | 0.20624 | 0.20624 | 0.0 | 1.83 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.01 Other | | 0.4451 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 282247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282247 -8.1707384 -8.1707384 12.413466 -0.87979514 0.82651623 37.293677 -8.1707384 0 282300 -8.1714383 -8.1714383 0.13127079 -0.1763179 1.031526 -0.46139578 -8.1714383 0 282400 -8.1714611 -8.1714611 -0.088845197 -0.10496923 -0.076772705 -0.084793654 -8.1714611 0 282500 -8.1714613 -8.1714613 -0.013104416 0.0096412354 0.11416792 -0.1631224 -8.1714613 0 282600 -8.1714613 -8.1714613 -0.0016454162 -0.032025541 0.017458933 0.0096303595 -8.1714613 0 282700 -8.1714614 -8.1714614 0.013027726 0.0038957513 0.019349977 0.015837451 -8.1714614 0 282800 -8.1714614 -8.1714614 -8.4301893e-06 -9.4636812e-06 -1.2222113e-05 -3.6047735e-06 -8.1714614 0 282828 -8.1714614 -8.1714614 9.793973e-05 0.00013770048 2.5703533e-05 0.00013041518 -8.1714614 0 Loop time of 9.2881 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1707383538 -8.17146135737 -8.17146135737 Force two-norm initial, final = 0.10262 5.15655e-07 Force max component initial, final = 0.100295 3.70563e-07 Final line search alpha, max atom move = 1 3.70563e-07 Iterations, force evaluations = 581 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7513 | 8.7513 | 8.7513 | 0.0 | 94.22 Neigh | 0.074574 | 0.074574 | 0.074574 | 0.0 | 0.80 Comm | 0.26259 | 0.26259 | 0.26259 | 0.0 | 2.83 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.01 Other | | 0.1982 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 282828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282828 -8.1655229 -8.1655229 11.475217 -1.4381883 0.96624394 34.897595 -8.1655229 0 282900 -8.1661473 -8.1661473 -1.7848044 0.43619144 -5.1476196 -0.64298488 -8.1661473 0 283000 -8.1661522 -8.1661522 0.025961907 0.032695815 0.052688706 -0.0074988005 -8.1661522 0 283100 -8.1661523 -8.1661523 0.019392161 0.0063040112 0.037164867 0.014707607 -8.1661523 0 283200 -8.1661523 -8.1661523 0.026750738 0.024595015 0.024578568 0.031078629 -8.1661523 0 283300 -8.1661523 -8.1661523 -0.0014560715 0.00051944891 -0.001564288 -0.0033233754 -8.1661523 0 283376 -8.1661523 -8.1661523 0.00042589611 -8.5846013e-06 0.00045439808 0.00083187485 -8.1661523 0 Loop time of 8.74759 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 = -8.16552291767 -8.16615233148 -8.16615233148 Force two-norm initial, final = 0.09608 2.62387e-06 Force max component initial, final = 0.0939018 2.23833e-06 Final line search alpha, max atom move = 1 2.23833e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3842 | 8.3842 | 8.3842 | 0.0 | 95.85 Neigh | 0.12609 | 0.12609 | 0.12609 | 0.0 | 1.44 Comm | 0.037129 | 0.037129 | 0.037129 | 0.0 | 0.42 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.25 Other | | 0.1785 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 283376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283376 -8.1609979 -8.1609979 10.136878 -1.6904483 0.96229906 31.138785 -8.1609979 0 283400 -8.1614395 -8.1614395 -0.55988142 -2.0778975 0.41985125 -0.021598055 -8.1614395 0 283500 -8.1615003 -8.1615003 -0.00064602104 0.033834104 -0.012063041 -0.023709125 -8.1615003 0 283600 -8.1615004 -8.1615004 -0.0019043411 -0.062647094 0.015093341 0.04184073 -8.1615004 0 283700 -8.1615004 -8.1615004 0.00057507911 -0.010460222 0.0067125135 0.0054729457 -8.1615004 0 283800 -8.1615004 -8.1615004 0.0011366201 0.0051140518 -0.0038645883 0.002160397 -8.1615004 0 283900 -8.1615004 -8.1615004 -0.0043509079 -0.0023699663 -0.0021666 -0.0085161573 -8.1615004 0 284000 -8.1615004 -8.1615004 -0.0011500344 -0.0018768867 -3.3378399e-06 -0.0015698788 -8.1615004 0 284097 -8.1615004 -8.1615004 -0.00015668045 -0.00061281333 0.00024441157 -0.00010163959 -8.1615004 0 Loop time of 11.4243 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16099791198 -8.16150044648 -8.16150044648 Force two-norm initial, final = 0.0857829 1.84771e-06 Force max component initial, final = 0.0838313 1.65071e-06 Final line search alpha, max atom move = 1 1.65071e-06 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 95.37 Neigh | 0.026937 | 0.026937 | 0.026937 | 0.0 | 0.24 Comm | 0.14496 | 0.14496 | 0.14496 | 0.0 | 1.27 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.01 Other | | 0.3557 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 284097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284097 -8.1571874 -8.1571874 8.6383488 -1.7028211 0.88017631 26.737691 -8.1571874 0 284100 -8.1572162 -8.1572162 6.2176564 3.4872991 2.7408168 12.424853 -8.1572162 0 284200 -8.157547 -8.157547 -0.48103909 -0.85242043 -0.56365677 -0.02704007 -8.157547 0 284300 -8.157555 -8.157555 -0.22773609 -0.45460921 0.16481085 -0.3934099 -8.157555 0 284400 -8.1575586 -8.1575586 -0.22739385 -0.07739725 0.083765564 -0.68854985 -8.1575586 0 284500 -8.1575611 -8.1575611 0.030560669 0.022921597 0.025323307 0.043437103 -8.1575611 0 284600 -8.1575611 -8.1575611 -4.6457256e-06 -0.0041455366 -0.0039306325 0.0080622319 -8.1575611 0 284700 -8.1575611 -8.1575611 0.00027288477 -0.00030974516 -0.00029548263 0.0014238821 -8.1575611 0 284735 -8.1575611 -8.1575611 -0.0001626785 -7.6481156e-05 -7.370934e-05 -0.00033784502 -8.1575611 0 Loop time of 10.0911 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15718738981 -8.15756108886 -8.15756108886 Force two-norm initial, final = 0.0736983 1.14664e-06 Force max component initial, final = 0.0720172 9.09974e-07 Final line search alpha, max atom move = 1 9.09974e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5683 | 9.5683 | 9.5683 | 0.0 | 94.82 Neigh | 0.042183 | 0.042183 | 0.042183 | 0.0 | 0.42 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 1.01 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.017617 | 0.017617 | 0.017617 | 0.0 | 0.17 Other | | 0.3611 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 284735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284735 -8.154077 -8.154077 7.1083782 -1.5526189 0.75889438 22.118859 -8.154077 0 284800 -8.1543287 -8.1543287 -0.13447582 -0.21045008 -0.10402046 -0.088956935 -8.1543287 0 284900 -8.1543358 -8.1543358 -0.00079045123 0.008430269 0.003640162 -0.014441785 -8.1543358 0 285000 -8.1543359 -8.1543359 -0.0043972569 -0.0067912986 -0.0054618888 -0.00093858343 -8.1543359 0 285100 -8.1543359 -8.1543359 1.3599791e-05 -6.7032495e-06 2.1230525e-05 2.6272096e-05 -8.1543359 0 285102 -8.1543359 -8.1543359 -6.7916431e-05 0.00010738196 6.8351163e-07 -0.00031181477 -8.1543359 0 Loop time of 5.81773 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 = -8.15407702556 -8.15433587144 -8.15433587144 Force two-norm initial, final = 0.060993 8.9063e-07 Force max component initial, final = 0.0596019 8.40225e-07 Final line search alpha, max atom move = 1 8.40225e-07 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4482 | 5.4482 | 5.4482 | 0.0 | 93.65 Neigh | 0.024512 | 0.024512 | 0.024512 | 0.0 | 0.42 Comm | 0.054957 | 0.054957 | 0.054957 | 0.0 | 0.94 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.01 Other | | 0.2892 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 285102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285102 -8.1516376 -8.1516376 5.505545 -1.4407737 0.58911317 17.368296 -8.1516376 0 285200 -8.1518002 -8.1518002 -0.019993739 -0.014735787 -0.038072668 -0.007172764 -8.1518002 0 285300 -8.1518003 -8.1518003 -0.0032535855 -0.0052604994 -0.0047806049 0.00028034773 -8.1518003 0 285400 -8.1518003 -8.1518003 -0.00059290648 -0.0013454943 -0.00052482125 9.1596067e-05 -8.1518003 0 285410 -8.1518003 -8.1518003 -8.9652334e-05 -9.9245479e-05 -9.6143427e-05 -7.3568097e-05 -8.1518003 0 Loop time of 4.92434 on 1 procs for 308 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 = -8.15163758923 -8.15180027132 -8.15180027132 Force two-norm initial, final = 0.0479447 4.80251e-07 Force max component initial, final = 0.0468179 2.6761e-07 Final line search alpha, max atom move = 1 2.6761e-07 Iterations, force evaluations = 308 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4714 | 4.4714 | 4.4714 | 0.0 | 90.80 Neigh | 0.066359 | 0.066359 | 0.066359 | 0.0 | 1.35 Comm | 0.053061 | 0.053061 | 0.053061 | 0.0 | 1.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.01 Other | | 0.3327 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 285410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285410 -8.1498335 -8.1498335 4.0838103 -1.0980946 0.45325741 12.896268 -8.1498335 0 285500 -8.1499218 -8.1499218 0.033423757 -0.12274977 0.092461086 0.13055996 -8.1499218 0 285600 -8.149924 -8.149924 0.024552595 0.067251676 0.059196376 -0.052790269 -8.149924 0 285700 -8.1499244 -8.1499244 0.023361779 0.056521106 0.023564828 -0.010000596 -8.1499244 0 285800 -8.1499245 -8.1499245 -0.010993618 -0.010579636 -0.0078221155 -0.014579102 -8.1499245 0 285900 -8.1499245 -8.1499245 -0.0081603757 -0.0089922675 -0.01229559 -0.0031932701 -8.1499245 0 286000 -8.1499245 -8.1499245 -0.0013029187 -0.0025458416 0.0015844097 -0.0029473243 -8.1499245 0 286100 -8.1499245 -8.1499245 -0.0019855613 -0.0019330883 -0.0012249936 -0.0027986018 -8.1499245 0 286179 -8.1499245 -8.1499245 8.6046461e-05 0.00088489961 -0.00050087663 -0.0001258836 -8.1499245 0 Loop time of 12.1464 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14983349018 -8.14992453275 -8.14992453275 Force two-norm initial, final = 0.0356063 3.02229e-06 Force max component initial, final = 0.0347732 2.38659e-06 Final line search alpha, max atom move = 1 2.38659e-06 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.606 | 11.606 | 11.606 | 0.0 | 95.55 Neigh | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.20 Comm | 0.1877 | 0.1877 | 0.1877 | 0.0 | 1.55 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.01 Other | | 0.3268 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 286179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286179 -8.1486416 -8.1486416 2.7251408 -0.7137257 0.3197839 8.5693641 -8.1486416 0 286200 -8.1486774 -8.1486774 0.43164604 -0.42915736 1.8668936 -0.14279806 -8.1486774 0 286300 -8.1486817 -8.1486817 0.021272707 -0.014612715 -0.24848813 0.32691896 -8.1486817 0 286400 -8.1486823 -8.1486823 -0.0024532807 0.045964963 0.017096047 -0.070420852 -8.1486823 0 286500 -8.1486823 -8.1486823 -0.0028542136 -0.023637599 0.0050179374 0.010057021 -8.1486823 0 286600 -8.1486824 -8.1486824 0.00039361912 0.0048664699 0.0029029884 -0.0065886009 -8.1486824 0 286700 -8.1486824 -8.1486824 9.5667074e-06 -4.9072693e-05 9.7211767e-05 -1.9438952e-05 -8.1486824 0 286800 -8.1486824 -8.1486824 -2.0029492e-05 -3.6584408e-05 -6.6756374e-06 -1.6828431e-05 -8.1486824 0 286818 -8.1486824 -8.1486824 1.1844211e-05 1.118163e-05 1.9858081e-05 4.4929213e-06 -8.1486824 0 Loop time of 10.1233 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 = -8.14864160881 -8.14868236299 -8.14868236299 Force two-norm initial, final = 0.0236564 6.87167e-08 Force max component initial, final = 0.0231113 5.3564e-08 Final line search alpha, max atom move = 1 5.3564e-08 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2961 | 9.2961 | 9.2961 | 0.0 | 91.83 Neigh | 0.025712 | 0.025712 | 0.025712 | 0.0 | 0.25 Comm | 0.1744 | 0.1744 | 0.1744 | 0.0 | 1.72 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.6254 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 286818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286818 -8.1480392 -8.1480392 1.3450955 -0.4114558 0.17886165 4.2678806 -8.1480392 0 286900 -8.1480491 -8.1480491 0.061990456 0.23451823 0.12133354 -0.1698804 -8.1480491 0 287000 -8.1480495 -8.1480495 0.006363923 -3.4649784e-05 -0.0064961493 0.025622568 -8.1480495 0 287100 -8.1480496 -8.1480496 0.020491808 0.023934417 0.064590609 -0.027049602 -8.1480496 0 287200 -8.1480496 -8.1480496 0.0017998827 0.0016903815 -0.006959093 0.01066836 -8.1480496 0 287300 -8.1480496 -8.1480496 -0.0013337779 -0.0021861025 -0.00085764218 -0.00095758916 -8.1480496 0 287400 -8.1480496 -8.1480496 -4.3361562e-06 7.110501e-05 -3.3860302e-05 -5.0253177e-05 -8.1480496 0 287436 -8.1480496 -8.1480496 -9.1394183e-07 1.8516487e-06 -1.0233129e-05 5.639655e-06 -8.1480496 0 Loop time of 9.80508 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14803915173 -8.14804962981 -8.14804962981 Force two-norm initial, final = 0.0118036 3.25769e-08 Force max component initial, final = 0.0115121 2.76045e-08 Final line search alpha, max atom move = 1 2.76045e-08 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.143 | 9.143 | 9.143 | 0.0 | 93.25 Neigh | 0.019023 | 0.019023 | 0.019023 | 0.0 | 0.19 Comm | 0.16132 | 0.16132 | 0.16132 | 0.0 | 1.65 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.01 Other | | 0.4802 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 287436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287436 -8.1480106 -8.1480106 0.048734725 -0.078925139 0.024080776 0.20104854 -8.1480106 0 287500 -8.1480106 -8.1480106 0.010254787 -0.0034095693 0.023885529 0.010288402 -8.1480106 0 287587 -8.1480106 -8.1480106 -0.00037161393 -0.00067614823 -0.00026177396 -0.0001769196 -8.1480106 0 Loop time of 2.38269 on 1 procs for 151 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14801059249 -8.1480106229 -8.1480106229 Force two-norm initial, final = 0.00060061 2.0758e-06 Force max component initial, final = 0.000542345 1.82397e-06 Final line search alpha, max atom move = 1 1.82397e-06 Iterations, force evaluations = 151 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3602 | 2.3602 | 2.3602 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005424 | 0.005424 | 0.005424 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Other | | 0.01668 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 287587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287587 -8.1485594 -8.1485594 -1.2383267 0.2311085 -0.13443007 -3.8116585 -8.1485594 0 287600 -8.1485662 -8.1485662 1.1924828 1.0062678 0.15478485 2.4163957 -8.1485662 0 287700 -8.1485677 -8.1485677 0.069543249 0.02154176 0.1953886 -0.008300612 -8.1485677 0 287800 -8.1485677 -8.1485677 0.0037222927 9.1926492e-05 0.0026487106 0.008426241 -8.1485677 0 287900 -8.1485677 -8.1485677 0.0039060838 0.010746207 -0.0015139473 0.0024859913 -8.1485677 0 287953 -8.1485677 -8.1485677 0.00055656102 0.0003885181 0.00046271896 0.00081844599 -8.1485677 0 Loop time of 5.7788 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14855941445 -8.14856774375 -8.14856774375 Force two-norm initial, final = 0.0104982 3.59126e-06 Force max component initial, final = 0.0102823 2.20783e-06 Final line search alpha, max atom move = 1 2.20783e-06 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7232 | 5.7232 | 5.7232 | 0.0 | 99.04 Neigh | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.02 Comm | 0.013271 | 0.013271 | 0.013271 | 0.0 | 0.23 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.01 Other | | 0.04017 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 287953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287953 -8.1497011 -8.1497011 -2.4488179 0.56945756 -0.26550149 -7.6504097 -8.1497011 0 288000 -8.1497331 -8.1497331 -0.42502371 -0.63339251 -0.35036264 -0.29131596 -8.1497331 0 288100 -8.1497345 -8.1497345 -0.031056977 0.08458223 0.031242013 -0.20899517 -8.1497345 0 288200 -8.149735 -8.149735 -0.018459281 -0.046848085 -0.1161185 0.10758874 -8.149735 0 288300 -8.1497354 -8.1497354 -0.019083683 0.055480538 0.0061773774 -0.11890896 -8.1497354 0 288400 -8.1497358 -8.1497358 -0.0039687049 0.023754688 -0.0098961266 -0.025764676 -8.1497358 0 288500 -8.1497358 -8.1497358 1.7711167e-06 -0.00013750313 -0.00016255757 0.00030537406 -8.1497358 0 288562 -8.1497358 -8.1497358 -0.00027331725 -0.00080140386 -6.3279962e-05 4.4732067e-05 -8.1497358 0 Loop time of 9.64612 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 = -8.14970105927 -8.14973584501 -8.14973584501 Force two-norm initial, final = 0.0211001 2.78646e-06 Force max component initial, final = 0.0206362 2.16138e-06 Final line search alpha, max atom move = 1 2.16138e-06 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1541 | 9.1541 | 9.1541 | 0.0 | 94.90 Neigh | 0.044817 | 0.044817 | 0.044817 | 0.0 | 0.46 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 1.21 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.22 Other | | 0.3089 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 288562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288562 -8.1514553 -8.1514553 -3.6319736 0.89757704 -0.38090292 -11.412595 -8.1514553 0 288600 -8.1515316 -8.1515316 0.69458246 0.57374701 0.47363485 1.0363655 -8.1515316 0 288700 -8.1515345 -8.1515345 0.020847153 0.022343003 0.029697333 0.010501124 -8.1515345 0 288800 -8.1515346 -8.1515346 -0.007403295 0.0053811182 -0.030678596 0.003087593 -8.1515346 0 288900 -8.1515346 -8.1515346 -0.0055020159 -0.011403728 0.0082370913 -0.013339411 -8.1515346 0 289000 -8.1515346 -8.1515346 0.00095615892 0.00026226586 0.00060209234 0.0020041185 -8.1515346 0 289100 -8.1515346 -8.1515346 1.8487175e-05 2.6351403e-05 4.570678e-06 2.4539443e-05 -8.1515346 0 289200 -8.1515346 -8.1515346 1.2200441e-07 4.3991804e-07 -1.1376432e-07 3.9859516e-08 -8.1515346 0 289226 -8.1515346 -8.1515346 -1.5611845e-08 1.8134475e-08 -1.0030096e-07 3.5330948e-08 -8.1515346 0 Loop time of 10.5105 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15145529853 -8.15153460151 -8.15153460151 Force two-norm initial, final = 0.0314892 3.30479e-10 Force max component initial, final = 0.03078 2.70461e-10 Final line search alpha, max atom move = 0.5 1.3523e-10 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7603 | 9.7603 | 9.7603 | 0.0 | 92.86 Neigh | 0.025744 | 0.025744 | 0.025744 | 0.0 | 0.24 Comm | 0.23265 | 0.23265 | 0.23265 | 0.0 | 2.21 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.01 Other | | 0.4901 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 289226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289226 -8.1538481 -8.1538481 -4.8087364 1.1734618 -0.4916506 -15.10802 -8.1538481 0 289300 -8.1539877 -8.1539877 -1.1596717 -2.0407294 -1.8880683 0.44978255 -8.1539877 0 289400 -8.15399 -8.15399 -0.021539114 -0.02852247 -0.023441087 -0.012653785 -8.15399 0 289500 -8.15399 -8.15399 0.0058239121 0.017214027 -0.042240121 0.04249783 -8.15399 0 289600 -8.15399 -8.15399 -0.00011042411 -0.00082988261 -0.00058832836 0.0010869386 -8.15399 0 289700 -8.15399 -8.15399 0.00025390065 0.00070590498 0.00054383414 -0.00048803717 -8.15399 0 289740 -8.15399 -8.15399 0.000112527 -0.00045225037 -0.00018975007 0.00097958143 -8.15399 0 Loop time of 8.12945 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 = -8.15384805338 -8.15399003455 -8.15399003455 Force two-norm initial, final = 0.0416842 2.96111e-06 Force max component initial, final = 0.0407379 2.64137e-06 Final line search alpha, max atom move = 1 2.64137e-06 Iterations, force evaluations = 514 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5334 | 7.5334 | 7.5334 | 0.0 | 92.67 Neigh | 0.106 | 0.106 | 0.106 | 0.0 | 1.30 Comm | 0.17868 | 0.17868 | 0.17868 | 0.0 | 2.20 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.01 Other | | 0.3101 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 289740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289740 -8.1569059 -8.1569059 -6.0233721 1.2805671 -0.61258735 -18.738096 -8.1569059 0 289800 -8.1571148 -8.1571148 -1.9194513 -3.6329276 -0.72881734 -1.396609 -8.1571148 0 289900 -8.1571245 -8.1571245 0.14381144 0.024600838 -0.022730048 0.42956353 -8.1571245 0 290000 -8.1571254 -8.1571254 0.17294294 0.24270111 0.093166861 0.18296086 -8.1571254 0 290100 -8.1571276 -8.1571276 -0.35694566 -0.40954384 -0.26044052 -0.40085263 -8.1571276 0 290200 -8.1571288 -8.1571288 0.038005717 0.047124861 0.062415715 0.0044765758 -8.1571288 0 290300 -8.1571289 -8.1571289 0.047649875 0.060074745 0.032657336 0.050217543 -8.1571289 0 290400 -8.1571289 -8.1571289 0.0024140818 0.0014881775 -0.0018500581 0.0076041259 -8.1571289 0 290500 -8.1571289 -8.1571289 0.00085828995 -0.0011623906 -0.0020385862 0.0057758467 -8.1571289 0 290600 -8.1571289 -8.1571289 0.001764118 0.0016291904 0.00183359 0.0018295736 -8.1571289 0 290700 -8.1571289 -8.1571289 -5.9400699e-07 2.588969e-05 2.6941766e-05 -5.4613477e-05 -8.1571289 0 290800 -8.1571289 -8.1571289 4.0814174e-07 6.4157522e-06 3.0125725e-06 -8.2038995e-06 -8.1571289 0 290807 -8.1571289 -8.1571289 2.079041e-06 3.2148557e-06 3.0616438e-06 -3.9376636e-08 -8.1571289 0 Loop time of 16.872 on 1 procs for 1067 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 = -8.1569059414 -8.15712893502 -8.15712893502 Force two-norm initial, final = 0.0516683 1.36465e-08 Force max component initial, final = 0.0505119 8.66291e-09 Final line search alpha, max atom move = 0.5 4.33146e-09 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.033 | 16.033 | 16.033 | 0.0 | 95.03 Neigh | 0.065625 | 0.065625 | 0.065625 | 0.0 | 0.39 Comm | 0.28065 | 0.28065 | 0.28065 | 0.0 | 1.66 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.01 Other | | 0.4903 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 13 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 : 290807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290807 -8.1606519 -8.1606519 -7.1755609 1.3772397 -0.69978246 -22.20414 -8.1606519 0 290900 -8.1609667 -8.1609667 -0.30530658 -0.3975438 -0.14512594 -0.37325001 -8.1609667 0 291000 -8.1609694 -8.1609694 0.1173216 0.21002569 0.11423293 0.027706193 -8.1609694 0 291100 -8.1609705 -8.1609705 0.010178469 -0.17851099 -0.049894143 0.25894053 -8.1609705 0 291200 -8.1609712 -8.1609712 -0.022362803 -0.036156365 -0.10205624 0.071124198 -8.1609712 0 291300 -8.1609715 -8.1609715 0.058560732 0.09846466 0.035783081 0.041434454 -8.1609715 0 291400 -8.1609715 -8.1609715 -0.0065579498 0.0054291666 -0.0079830668 -0.017119949 -8.1609715 0 291500 -8.1609715 -8.1609715 -0.0013169471 -0.0054029966 0.00035463982 0.0010975154 -8.1609715 0 291600 -8.1609715 -8.1609715 0.0024163981 0.0029559093 -0.0034372227 0.0077305078 -8.1609715 0 291700 -8.1609715 -8.1609715 -0.00029816382 -0.00083934162 -7.5137916e-05 1.9988083e-05 -8.1609715 0 291745 -8.1609715 -8.1609715 -0.00033819746 -0.00045732329 -5.5862571e-05 -0.00050140652 -8.1609715 0 Loop time of 14.8371 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16065189623 -8.16097150572 -8.16097150572 Force two-norm initial, final = 0.0612007 1.92372e-06 Force max component initial, final = 0.0598343 1.35116e-06 Final line search alpha, max atom move = 1 1.35116e-06 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.693 | 13.693 | 13.693 | 0.0 | 92.29 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 0.20 Comm | 0.29157 | 0.29157 | 0.29157 | 0.0 | 1.97 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.038722 | 0.038722 | 0.038722 | 0.0 | 0.26 Other | | 0.7836 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 291745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291745 -8.1650924 -8.1650924 -8.2644122 1.3564329 -0.75393355 -25.395736 -8.1650924 0 291800 -8.1654991 -8.1654991 -0.14911029 -0.12793091 -0.45195743 0.13255746 -8.1654991 0 291900 -8.1655191 -8.1655191 0.069893253 0.38909206 -0.061582602 -0.1178297 -8.1655191 0 292000 -8.1655193 -8.1655193 0.0065776435 0.0061531918 -0.010195326 0.023775065 -8.1655193 0 292100 -8.1655194 -8.1655194 0.0080379764 0.0091544744 0.0069527899 0.0080066649 -8.1655194 0 292200 -8.1655194 -8.1655194 -0.00033601632 3.5602657e-05 0.00031967607 -0.0013633277 -8.1655194 0 292280 -8.1655194 -8.1655194 -4.5675463e-06 -1.3301707e-05 5.8995996e-06 -6.300532e-06 -8.1655194 0 Loop time of 8.56593 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 = -8.1650923733 -8.16551935488 -8.16551935488 Force two-norm initial, final = 0.0699628 6.90297e-08 Force max component initial, final = 0.0684065 3.58106e-08 Final line search alpha, max atom move = 1 3.58106e-08 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1779 | 8.1779 | 8.1779 | 0.0 | 95.47 Neigh | 0.13581 | 0.13581 | 0.13581 | 0.0 | 1.59 Comm | 0.040976 | 0.040976 | 0.040976 | 0.0 | 0.48 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.01745 | 0.01745 | 0.01745 | 0.0 | 0.20 Other | | 0.1936 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 292280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292280 -8.1701949 -8.1701949 -9.2714753 1.1494873 -0.79006581 -28.173847 -8.1701949 0 292300 -8.170661 -8.170661 4.9898372 1.1059833 10.841114 3.022414 -8.170661 0 292400 -8.1707291 -8.1707291 0.088964768 0.018907505 -0.069272695 0.31725949 -8.1707291 0 292500 -8.1707294 -8.1707294 0.064792357 0.10020924 -0.010817973 0.10498581 -8.1707294 0 292600 -8.1707296 -8.1707296 0.011817945 0.026938758 0.016023599 -0.0075085214 -8.1707296 0 292700 -8.1707296 -8.1707296 -0.0061677676 -1.2197874e-05 -0.010448891 -0.0080422138 -8.1707296 0 292800 -8.1707296 -8.1707296 -0.0076182142 -0.0030449854 -0.010636019 -0.0091736379 -8.1707296 0 292900 -8.1707296 -8.1707296 -0.004980006 -0.0025696715 -0.0070624855 -0.005307861 -8.1707296 0 293000 -8.1707296 -8.1707296 -8.7918023e-05 -0.0017457339 0.0020253986 -0.00054341872 -8.1707296 0 293100 -8.1707296 -8.1707296 -8.6311434e-05 -0.0011672149 0.00070184857 0.00020643204 -8.1707296 0 293200 -8.1707296 -8.1707296 0.00043186243 0.00042868075 0.00014841491 0.00071849161 -8.1707296 0 293300 -8.1707296 -8.1707296 -8.4885066e-05 -6.7682595e-05 -0.00010876416 -7.8208441e-05 -8.1707296 0 Loop time of 16.1465 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17019485735 -8.17072963348 -8.17072963348 Force two-norm initial, final = 0.0775655 4.09548e-07 Force max component initial, final = 0.075854 2.92698e-07 Final line search alpha, max atom move = 1 2.92698e-07 Iterations, force evaluations = 1020 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.411 | 15.411 | 15.411 | 0.0 | 95.45 Neigh | 0.052274 | 0.052274 | 0.052274 | 0.0 | 0.32 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 1.09 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.02258 | 0.02258 | 0.02258 | 0.0 | 0.14 Other | | 0.4833 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 24 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 : 293300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293300 -8.1758459 -8.1758459 -9.9692505 0.75743161 -0.68692829 -29.978255 -8.1758459 0 293400 -8.1764616 -8.1764616 -0.10661544 -0.33141203 -0.086122265 0.097687985 -8.1764616 0 293500 -8.1764625 -8.1764625 0.03675475 0.070967205 -0.030354739 0.069651784 -8.1764625 0 293600 -8.1764626 -8.1764626 0.0080352923 0.0030146274 0.016726406 0.0043648438 -8.1764626 0 293700 -8.1764626 -8.1764626 6.3715478e-05 8.6425666e-05 9.0861813e-05 1.3858954e-05 -8.1764626 0 293737 -8.1764626 -8.1764626 5.3951327e-05 5.1570754e-05 4.9899329e-05 6.0383897e-05 -8.1764626 0 Loop time of 6.97426 on 1 procs for 437 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17584592728 -8.17646256678 -8.17646256678 Force two-norm initial, final = 0.0824896 2.87797e-07 Force max component initial, final = 0.0806705 1.62498e-07 Final line search alpha, max atom move = 1 1.62498e-07 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6941 | 6.6941 | 6.6941 | 0.0 | 95.98 Neigh | 0.055098 | 0.055098 | 0.055098 | 0.0 | 0.79 Comm | 0.03754 | 0.03754 | 0.03754 | 0.0 | 0.54 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.1864 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 293737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293737 -8.1817788 -8.1817788 -10.206191 0.059337702 -0.41308037 -30.264831 -8.1817788 0 293800 -8.1824027 -8.1824027 0.27073553 1.3069701 -0.59986769 0.10510421 -8.1824027 0 293900 -8.1824156 -8.1824156 -0.070248722 0.071936419 -0.33699267 0.05431009 -8.1824156 0 294000 -8.1824164 -8.1824164 -0.00050430823 0.087213509 -0.17921448 0.090488047 -8.1824164 0 294100 -8.1824165 -8.1824165 0.0084865997 0.012560549 0.0038468579 0.0090523921 -8.1824165 0 294200 -8.1824165 -8.1824165 0.0050185715 0.0010295282 0.011238798 0.0027873879 -8.1824165 0 294220 -8.1824165 -8.1824165 0.00029039139 0.00070383758 8.2211287e-05 8.5125311e-05 -8.1824165 0 Loop time of 7.77308 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 = -8.18177884597 -8.18241646825 -8.18241646825 Force two-norm initial, final = 0.0832505 2.61776e-06 Force max component initial, final = 0.0813979 1.89176e-06 Final line search alpha, max atom move = 1 1.89176e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1148 | 7.1148 | 7.1148 | 0.0 | 91.53 Neigh | 0.077378 | 0.077378 | 0.077378 | 0.0 | 1.00 Comm | 0.056056 | 0.056056 | 0.056056 | 0.0 | 0.72 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021368 | 0.021368 | 0.021368 | 0.0 | 0.27 Other | | 0.5033 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 24 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 : 294220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294220 -8.1875044 -8.1875044 -9.6495961 -0.91017333 0.11959375 -28.158209 -8.1875044 0 294300 -8.1880529 -8.1880529 0.4443436 1.4798052 -0.015791585 -0.13098282 -8.1880529 0 294400 -8.1880582 -8.1880582 0.0082572239 -0.019797972 -0.1085345 0.15310415 -8.1880582 0 294500 -8.1880591 -8.1880591 0.067481723 0.074579144 -0.077180298 0.20504632 -8.1880591 0 294600 -8.1880598 -8.1880598 -0.1162606 -0.34383929 -0.084922463 0.079979952 -8.1880598 0 294700 -8.1880599 -8.1880599 0.0025073332 0.0013443935 0.0064123607 -0.00023475468 -8.1880599 0 294800 -8.1880599 -8.1880599 0.0027031565 0.00066595083 0.012868559 -0.005425041 -8.1880599 0 294900 -8.1880599 -8.1880599 -3.9113509e-07 2.2537692e-05 9.2688307e-05 -0.0001163994 -8.1880599 0 294962 -8.1880599 -8.1880599 -1.5935567e-06 -3.0099511e-07 -1.1118544e-06 -3.3678206e-06 -8.1880599 0 Loop time of 11.8574 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18750437918 -8.18805988139 -8.18805988139 Force two-norm initial, final = 0.0775022 1.11804e-08 Force max component initial, final = 0.0756922 9.05378e-09 Final line search alpha, max atom move = 0.5 4.52689e-09 Iterations, force evaluations = 742 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 91.45 Neigh | 0.18183 | 0.18183 | 0.18183 | 0.0 | 1.53 Comm | 0.18425 | 0.18425 | 0.18425 | 0.0 | 1.55 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.062665 | 0.062665 | 0.062665 | 0.0 | 0.53 Other | | 0.5848 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294962 -8.1922787 -8.1922787 -7.9307211 -2.0070264 0.95748469 -22.742622 -8.1922787 0 295000 -8.1926123 -8.1926123 0.075872835 -0.36705026 0.1500385 0.44463026 -8.1926123 0 295100 -8.1926378 -8.1926378 0.0085521101 0.01294048 0.038865759 -0.026149909 -8.1926378 0 295200 -8.192638 -8.192638 -0.10881785 -0.085510277 -0.17728649 -0.063656768 -8.192638 0 295300 -8.192638 -8.192638 0.00013319585 0.00011784268 8.0106306e-05 0.00020163858 -8.192638 0 295351 -8.192638 -8.192638 -1.5906267e-05 3.1569034e-05 -0.00016205899 8.2771155e-05 -8.192638 0 Loop time of 6.26707 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 = -8.19227867549 -8.19263796071 -8.19263796071 Force two-norm initial, final = 0.0628617 6.73783e-07 Force max component initial, final = 0.0611056 4.35263e-07 Final line search alpha, max atom move = 1 4.35263e-07 Iterations, force evaluations = 389 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7308 | 5.7308 | 5.7308 | 0.0 | 91.44 Neigh | 0.080178 | 0.080178 | 0.080178 | 0.0 | 1.28 Comm | 0.068773 | 0.068773 | 0.068773 | 0.0 | 1.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.021251 | 0.021251 | 0.021251 | 0.0 | 0.34 Other | | 0.3659 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 295351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295351 -8.1952284 -8.1952284 -4.8740494 -3.1203825 2.1324388 -13.634205 -8.1952284 0 295400 -8.1953503 -8.1953503 0.016949158 0.042048789 0.0047031784 0.0040955051 -8.1953503 0 295500 -8.1953539 -8.1953539 0.077417746 0.14521719 0.069888828 0.01714722 -8.1953539 0 295600 -8.1953543 -8.1953543 0.04218234 0.058688883 0.012807841 0.055050296 -8.1953543 0 295700 -8.1953544 -8.1953544 0.037259247 -0.0020106573 0.062296875 0.051491524 -8.1953544 0 295800 -8.1953545 -8.1953545 -0.00065192264 -0.0023062848 0.0036585513 -0.0033080344 -8.1953545 0 295900 -8.1953545 -8.1953545 0.00061898643 0.00065294537 0.00029432896 0.00090968495 -8.1953545 0 296000 -8.1953545 -8.1953545 1.6091755e-05 1.666426e-05 7.9547412e-05 -4.7936406e-05 -8.1953545 0 296033 -8.1953545 -8.1953545 4.6071406e-06 1.6952613e-05 4.4364569e-07 -3.5748374e-06 -8.1953545 0 Loop time of 10.8737 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1952284474 -8.19535452199 -8.19535452199 Force two-norm initial, final = 0.0388721 5.97364e-08 Force max component initial, final = 0.0366194 4.5523e-08 Final line search alpha, max atom move = 1 4.5523e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9164 | 9.9164 | 9.9164 | 0.0 | 91.20 Neigh | 0.065344 | 0.065344 | 0.065344 | 0.0 | 0.60 Comm | 0.22183 | 0.22183 | 0.22183 | 0.0 | 2.04 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.01 Other | | 0.6684 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 296033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296033 -8.1957499 -8.1957499 -0.78955719 -3.9800672 3.5015806 -1.8901849 -8.1957499 0 296100 -8.1957532 -8.1957532 0.018931066 -0.031909711 0.028800315 0.059902593 -8.1957532 0 296200 -8.1957533 -8.1957533 0.0081468822 0.007381416 -0.016232244 0.033291474 -8.1957533 0 296300 -8.1957533 -8.1957533 0.0014766655 0.0073351483 -0.0088219606 0.0059168088 -8.1957533 0 296400 -8.1957534 -8.1957534 0.011910118 0.011914635 0.0097516589 0.014064059 -8.1957534 0 296500 -8.1957534 -8.1957534 -3.4848814e-05 0.0011751444 0.00032251616 -0.001602207 -8.1957534 0 296600 -8.1957534 -8.1957534 -1.7953913e-06 -1.6081456e-06 -2.4618733e-06 -1.3161551e-06 -8.1957534 0 296700 -8.1957534 -8.1957534 8.7965839e-08 1.6896647e-07 -2.0793579e-07 3.0286683e-07 -8.1957534 0 296743 -8.1957534 -8.1957534 1.7812095e-10 7.5343969e-10 4.2624701e-10 -6.4532386e-10 -8.1957534 0 Loop time of 11.2419 on 1 procs for 710 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 = -8.19574992064 -8.19575335862 -8.19575335862 Force two-norm initial, final = 0.0151587 5.07592e-11 Force max component initial, final = 0.0106876 1.17497e-11 Final line search alpha, max atom move = 0.5 5.87484e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.756 | 10.756 | 10.756 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 1.10 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.36 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 296743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296743 -8.1939484 -8.1939484 3.184284 -4.6516271 4.6276703 9.5768087 -8.1939484 0 296800 -8.1940053 -8.1940053 0.13115608 0.3020218 -0.22139173 0.31283817 -8.1940053 0 296900 -8.1940068 -8.1940068 -0.026937845 0.055772183 -0.0077853745 -0.12880034 -8.1940068 0 297000 -8.1940069 -8.1940069 -0.0012537602 0.017590418 0.0080870865 -0.029438785 -8.1940069 0 297100 -8.1940069 -8.1940069 -0.0022236624 -0.0057017066 -0.0069974677 0.0060281871 -8.1940069 0 297200 -8.1940069 -8.1940069 0.0051919797 0.015404393 -0.011664386 0.011835932 -8.1940069 0 297300 -8.1940069 -8.1940069 0.00021740788 -0.0010184007 0.0015092497 0.00016137466 -8.1940069 0 297400 -8.1940069 -8.1940069 -0.00059436101 -0.00025732822 -0.00079028125 -0.00073547357 -8.1940069 0 297450 -8.1940069 -8.1940069 4.3327441e-07 5.1871257e-06 -2.2866256e-06 -1.6006769e-06 -8.1940069 0 Loop time of 11.2174 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19394835679 -8.19400689819 -8.19400689819 Force two-norm initial, final = 0.0317027 2.05584e-07 Force max component initial, final = 0.0257156 4.83924e-08 Final line search alpha, max atom move = 0.5 2.41962e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 94.36 Neigh | 0.044834 | 0.044834 | 0.044834 | 0.0 | 0.40 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.96 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.4783 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 297450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297450 -8.1905822 -8.1905822 6.2476073 -4.7139002 5.2191815 18.237541 -8.1905822 0 297500 -8.1907767 -8.1907767 -0.15216684 0.010469365 -0.31678364 -0.15018625 -8.1907767 0 297600 -8.1907798 -8.1907798 -0.0061416514 -0.021566897 0.20242461 -0.19928267 -8.1907798 0 297700 -8.19078 -8.19078 0.01611795 0.082526864 0.0042925898 -0.038465605 -8.19078 0 297800 -8.19078 -8.19078 -0.029883795 -0.023327248 -0.059934861 -0.0063892759 -8.19078 0 297900 -8.19078 -8.19078 0.0070206282 0.0049973436 0.0052979471 0.010766594 -8.19078 0 298000 -8.19078 -8.19078 0.0024158064 0.001951534 0.0019906984 0.0033051866 -8.19078 0 298100 -8.19078 -8.19078 0.00014309766 0.00012702722 0.00011901891 0.00018324684 -8.19078 0 298156 -8.19078 -8.19078 -7.1026246e-09 2.7337015e-06 -2.636087e-06 -1.1892239e-07 -8.19078 0 Loop time of 11.2398 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19058217098 -8.19077999039 -8.19077999039 Force two-norm initial, final = 0.0536206 5.95375e-08 Force max component initial, final = 0.0489776 1.07383e-08 Final line search alpha, max atom move = 0.5 5.36915e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.443 | 10.443 | 10.443 | 0.0 | 92.91 Neigh | 0.029737 | 0.029737 | 0.029737 | 0.0 | 0.26 Comm | 0.17314 | 0.17314 | 0.17314 | 0.0 | 1.54 Output | 0.016483 | 0.016483 | 0.016483 | 0.0 | 0.15 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.01 Other | | 0.5757 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 298156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298156 -8.1874239 -8.1874239 6.2857652 1.3045155 -0.32362922 17.876409 -8.1874239 0 298200 -8.1876034 -8.1876034 -1.8686571 -3.0755105 -0.47648583 -2.0539749 -8.1876034 0 298300 -8.1876111 -8.1876111 0.0010116948 0.049125951 -0.071497954 0.025407087 -8.1876111 0 298400 -8.1876111 -8.1876111 0.0055267637 0.0081572718 -0.0039347633 0.012357783 -8.1876111 0 298489 -8.1876111 -8.1876111 -0.00027563313 -0.00064974828 -0.00011477276 -6.237836e-05 -8.1876111 0 Loop time of 5.31606 on 1 procs for 333 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18742393369 -8.18761107196 -8.18761107196 Force two-norm initial, final = 0.0493266 1.79037e-06 Force max component initial, final = 0.0480199 1.74582e-06 Final line search alpha, max atom move = 1 1.74582e-06 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0564 | 5.0564 | 5.0564 | 0.0 | 95.12 Neigh | 0.025511 | 0.025511 | 0.025511 | 0.0 | 0.48 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 0.24 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.01 Other | | 0.2206 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 298489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298489 -8.1830418 -8.1830418 8.5271796 -3.8974556 4.5189456 24.960049 -8.1830418 0 298500 -8.1833209 -8.1833209 2.4753842 1.9199337 -3.6218826 9.1281015 -8.1833209 0 298600 -8.183381 -8.183381 0.23601307 0.17758787 0.16339346 0.36705789 -8.183381 0 298700 -8.1833845 -8.1833845 0.13086347 0.048614261 0.2700792 0.07389694 -8.1833845 0 298800 -8.183388 -8.183388 0.2366372 -0.02642642 0.2832042 0.45313382 -8.183388 0 298900 -8.1833915 -8.1833915 -0.13787192 -0.072472933 -0.1630332 -0.17810963 -8.1833915 0 299000 -8.1833916 -8.1833916 -0.0092820267 -0.0043558404 0.021738194 -0.045228433 -8.1833916 0 299100 -8.1833916 -8.1833916 0.00064846542 0.003813497 -2.2909095e-05 -0.0018451916 -8.1833916 0 299200 -8.1833916 -8.1833916 3.076018e-05 -0.00037983613 -0.0010037182 0.0014758349 -8.1833916 0 299300 -8.1833916 -8.1833916 3.3267454e-05 -6.2031827e-05 -2.8326934e-05 0.00019016112 -8.1833916 0 299400 -8.1833916 -8.1833916 0.00012106056 -5.9546298e-05 0.00016633789 0.00025639008 -8.1833916 0 299500 -8.1833916 -8.1833916 1.4245548e-05 -1.3778616e-05 6.4322601e-06 5.0083e-05 -8.1833916 0 299556 -8.1833916 -8.1833916 -1.5091701e-09 -1.6991087e-08 -2.444181e-08 3.6905387e-08 -8.1833916 0 Loop time of 16.9424 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18304181497 -8.18339156714 -8.18339156714 Force two-norm initial, final = 0.0705115 1.01457e-09 Force max component initial, final = 0.0670654 1.66836e-10 Final line search alpha, max atom move = 0.5 8.34178e-11 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 94.28 Neigh | 0.070363 | 0.070363 | 0.070363 | 0.0 | 0.42 Comm | 0.23533 | 0.23533 | 0.23533 | 0.0 | 1.39 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0023339 | 0.0023339 | 0.0023339 | 0.0 | 0.01 Other | | 0.6608 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 299556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299556 -8.1789044 -8.1789044 8.4764927 -3.628578 4.1068553 24.951201 -8.1789044 0 299600 -8.1792373 -8.1792373 0.21683148 0.19778333 0.15481566 0.29789544 -8.1792373 0 299700 -8.1792475 -8.1792475 0.037914617 0.11854821 -0.020028604 0.015224242 -8.1792475 0 299800 -8.1792478 -8.1792478 0.036970968 -0.037106218 0.070749889 0.077269234 -8.1792478 0 299900 -8.179248 -8.179248 0.039669702 0.064467018 -0.048740185 0.10328227 -8.179248 0 300000 -8.1792484 -8.1792484 -0.011154489 -0.035853392 0.10922199 -0.10683207 -8.1792484 0 300100 -8.1792485 -8.1792485 -0.0009232242 0.027633074 0.060856961 -0.091259707 -8.1792485 0 300200 -8.1792485 -8.1792485 0.00034681393 0.027568305 0.011639727 -0.038167591 -8.1792485 0 300300 -8.1792485 -8.1792485 -0.012341914 0.014044909 -0.022104697 -0.028965954 -8.1792485 0 300400 -8.1792485 -8.1792485 3.2107732e-05 -2.9926516e-05 -0.00018010187 0.00030635158 -8.1792485 0 300471 -8.1792485 -8.1792485 0.00020318346 0.00016225888 0.00027211868 0.00017517284 -8.1792485 0 Loop time of 14.5993 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17890439944 -8.17924854259 -8.17924854259 Force two-norm initial, final = 0.0701921 9.74952e-07 Force max component initial, final = 0.0670653 7.31635e-07 Final line search alpha, max atom move = 1 7.31635e-07 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.044 | 14.044 | 14.044 | 0.0 | 96.19 Neigh | 0.031291 | 0.031291 | 0.031291 | 0.0 | 0.21 Comm | 0.096345 | 0.096345 | 0.096345 | 0.0 | 0.66 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.03466 | 0.03466 | 0.03466 | 0.0 | 0.24 Other | | 0.393 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 300471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300471 -8.1752308 -8.1752308 7.6949153 -3.1694881 3.5180401 22.736194 -8.1752308 0 300500 -8.1754879 -8.1754879 -0.64415775 -0.7655375 -0.1110767 -1.055859 -8.1754879 0 300600 -8.1755109 -8.1755109 0.47602634 0.15699138 0.5536376 0.71745005 -8.1755109 0 300700 -8.1755129 -8.1755129 0.012288026 -0.17317706 0.1402083 0.069832846 -8.1755129 0 300800 -8.1755141 -8.1755141 0.0032413246 -0.22058657 0.18562369 0.044686851 -8.1755141 0 300900 -8.1755161 -8.1755161 -0.0013506109 0.10060988 0.033998837 -0.13866055 -8.1755161 0 301000 -8.1755161 -8.1755161 -0.0071328102 -0.0093768413 -0.012204793 0.00018320424 -8.1755161 0 301100 -8.1755161 -8.1755161 0.0023894467 0.0030125103 0.00037862061 0.0037772092 -8.1755161 0 301200 -8.1755161 -8.1755161 -0.00028512492 -0.00019972365 0.00059720061 -0.0012528517 -8.1755161 0 301264 -8.1755161 -8.1755161 -0.00018107709 -0.00086291048 -0.00087736363 0.0011970428 -8.1755161 0 Loop time of 12.6267 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 = -8.17523076238 -8.17551609317 -8.17551609317 Force two-norm initial, final = 0.0638158 5.10074e-06 Force max component initial, final = 0.0611339 3.21855e-06 Final line search alpha, max atom move = 1 3.21855e-06 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.031 | 12.031 | 12.031 | 0.0 | 95.28 Neigh | 0.046204 | 0.046204 | 0.046204 | 0.0 | 0.37 Comm | 0.087305 | 0.087305 | 0.087305 | 0.0 | 0.69 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.01 Other | | 0.4605 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 14 Dangerous builds = 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 : 301264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301264 -8.1721642 -8.1721642 6.4050315 -2.7224172 2.7892734 19.148238 -8.1721642 0 301300 -8.1723565 -8.1723565 -0.035880528 0.54940304 -0.31149805 -0.34554657 -8.1723565 0 301400 -8.1723652 -8.1723652 -0.12135904 0.24988735 -0.8140086 0.20004412 -8.1723652 0 301500 -8.1723677 -8.1723677 -0.075670847 -0.09313393 0.20839594 -0.34227455 -8.1723677 0 301600 -8.1723685 -8.1723685 -0.020154341 -0.030069354 0.059880719 -0.090274388 -8.1723685 0 301700 -8.1723689 -8.1723689 0.0022888072 0.0056460205 0.001313345 -9.2943844e-05 -8.1723689 0 301797 -8.1723689 -8.1723689 -5.7406934e-05 -4.1242607e-05 -0.00013548485 4.5066605e-06 -8.1723689 0 Loop time of 8.51008 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 = -8.1721642158 -8.17236890763 -8.17236890763 Force two-norm initial, final = 0.053708 6.9672e-07 Force max component initial, final = 0.051504 3.64515e-07 Final line search alpha, max atom move = 1 3.64515e-07 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9767 | 7.9767 | 7.9767 | 0.0 | 93.73 Neigh | 0.047684 | 0.047684 | 0.047684 | 0.0 | 0.56 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 0.24 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.01 Other | | 0.4639 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 301797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301797 -8.169759 -8.169759 5.0532762 -2.1203121 2.1291777 15.150963 -8.169759 0 301800 -8.1697687 -8.1697687 3.6553979 2.178605 1.466382 7.3212068 -8.1697687 0 301900 -8.1698878 -8.1698878 -0.0013215449 -0.24882272 -0.018917944 0.26377603 -8.1698878 0 302000 -8.1698883 -8.1698883 -0.0098981692 -0.004486474 -0.023801887 -0.0014061462 -8.1698883 0 302100 -8.1698884 -8.1698884 -0.042292474 -0.032980326 -0.047277883 -0.046619212 -8.1698884 0 302194 -8.1698884 -8.1698884 0.00018662231 -0.00032634202 -0.00023778672 0.0011239957 -8.1698884 0 Loop time of 6.34402 on 1 procs for 397 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16975901243 -8.16988837243 -8.16988837243 Force two-norm initial, final = 0.042454 4.31779e-06 Force max component initial, final = 0.0407643 3.02412e-06 Final line search alpha, max atom move = 1 3.02412e-06 Iterations, force evaluations = 397 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9052 | 5.9052 | 5.9052 | 0.0 | 93.08 Neigh | 0.025951 | 0.025951 | 0.025951 | 0.0 | 0.41 Comm | 0.097231 | 0.097231 | 0.097231 | 0.0 | 1.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.01 Other | | 0.3146 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 302194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302194 -8.1680369 -8.1680369 3.5941532 -1.5629203 1.4621957 10.883184 -8.1680369 0 302200 -8.168082 -8.168082 -1.7268465 -1.4461459 0.33011954 -4.0645132 -8.168082 0 302300 -8.1681044 -8.1681044 -0.081812696 0.11566557 0.043304941 -0.40440859 -8.1681044 0 302400 -8.1681045 -8.1681045 -0.014184066 -0.040710216 -0.02813068 0.026288699 -8.1681045 0 302500 -8.1681045 -8.1681045 0.011627645 0.01488841 0.013008201 0.0069863253 -8.1681045 0 302600 -8.1681045 -8.1681045 0.002539694 0.015146304 0.0044979816 -0.012025203 -8.1681045 0 302700 -8.1681045 -8.1681045 0.002013444 0.00093230527 0.002444607 0.0026634196 -8.1681045 0 302800 -8.1681045 -8.1681045 -0.00026557374 -0.0012195019 -0.00068667412 0.0011094548 -8.1681045 0 302900 -8.1681045 -8.1681045 7.8735391e-05 0.00015645339 -3.7402318e-06 8.3493013e-05 -8.1681045 0 302903 -8.1681045 -8.1681045 1.290436e-05 -2.6216985e-05 5.487935e-05 1.0050713e-05 -8.1681045 0 Loop time of 11.6928 on 1 procs for 709 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16803690946 -8.168104535 -8.168104535 Force two-norm initial, final = 0.0304861 2.3391e-07 Force max component initial, final = 0.0292887 1.47714e-07 Final line search alpha, max atom move = 0.5 7.3857e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 94.19 Neigh | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.19 Comm | 0.14991 | 0.14991 | 0.14991 | 0.0 | 1.28 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.022833 | 0.022833 | 0.022833 | 0.0 | 0.20 Other | | 0.4848 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 302903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302903 -8.1669997 -8.1669997 2.167878 -0.94091976 0.86980223 6.5747515 -8.1669997 0 303000 -8.1670246 -8.1670246 -0.061538915 0.063439863 -0.28506719 0.037010585 -8.1670246 0 303100 -8.1670248 -8.1670248 -0.0034893244 0.0099717429 -0.0091501274 -0.011289589 -8.1670248 0 303200 -8.1670248 -8.1670248 -0.0010748404 -0.0018020009 -0.00013084666 -0.0012916735 -8.1670248 0 303300 -8.1670248 -8.1670248 -0.00071672301 0.0022425588 0.0007317468 -0.0051244747 -8.1670248 0 303400 -8.1670248 -8.1670248 0.00044908004 0.00013057222 0.00059132952 0.00062533837 -8.1670248 0 303412 -8.1670248 -8.1670248 -0.00020258977 0.00013709473 -0.00020003945 -0.00054482459 -8.1670248 0 Loop time of 8.63405 on 1 procs for 509 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 = -8.16699967714 -8.16702480066 -8.16702480066 Force two-norm initial, final = 0.0184127 1.66588e-06 Force max component initial, final = 0.017697 1.46647e-06 Final line search alpha, max atom move = 1 1.46647e-06 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9374 | 7.9374 | 7.9374 | 0.0 | 91.93 Neigh | 0.0043733 | 0.0043733 | 0.0043733 | 0.0 | 0.05 Comm | 0.16239 | 0.16239 | 0.16239 | 0.0 | 1.88 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.01 Other | | 0.5286 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 303412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303412 -8.1666465 -8.1666465 0.76061744 -0.32964751 0.30423186 2.307268 -8.1666465 0 303500 -8.1666497 -8.1666497 0.031675985 0.006986939 0.065707329 0.022333687 -8.1666497 0 303600 -8.1666497 -8.1666497 -0.0024682686 -0.010798987 0.0045979715 -0.0012037907 -8.1666497 0 303676 -8.1666497 -8.1666497 -7.8507479e-06 9.0188354e-05 0.00017258248 -0.00028632308 -8.1666497 0 Loop time of 4.43169 on 1 procs for 264 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 = -8.16664653055 -8.16664971564 -8.16664971564 Force two-norm initial, final = 0.00646348 1.14232e-06 Force max component initial, final = 0.00621103 7.70764e-07 Final line search alpha, max atom move = 1 7.70764e-07 Iterations, force evaluations = 264 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1401 | 4.1401 | 4.1401 | 0.0 | 93.42 Neigh | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Comm | 0.047458 | 0.047458 | 0.047458 | 0.0 | 1.07 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.01 Other | | 0.2421 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 303676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303676 -8.1669765 -8.1669765 -0.63391927 0.23966023 -0.23976431 -1.9016537 -8.1669765 0 303700 -8.1669784 -8.1669784 0.00031881231 -0.091177213 -0.08078734 0.17292099 -8.1669784 0 303800 -8.1669786 -8.1669786 0.0011334395 0.0013178907 0.0018487817 0.00023364609 -8.1669786 0 303900 -8.1669786 -8.1669786 -1.301567e-05 -0.00022923686 -0.00047288339 0.00066307324 -8.1669786 0 304000 -8.1669786 -8.1669786 -3.2297799e-05 -3.3395686e-05 -1.6232718e-05 -4.7264994e-05 -8.1669786 0 304001 -8.1669786 -8.1669786 -1.2300338e-07 -1.6122574e-05 6.3998716e-06 9.3536927e-06 -8.1669786 0 Loop time of 5.47533 on 1 procs for 325 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 = -8.16697652291 -8.16697859872 -8.16697859872 Force two-norm initial, final = 0.00530265 5.39699e-08 Force max component initial, final = 0.00511934 4.34012e-08 Final line search alpha, max atom move = 1 4.34012e-08 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.12 | 5.12 | 5.12 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045721 | 0.045721 | 0.045721 | 0.0 | 0.84 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.02 Other | | 0.3087 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 304001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304001 -8.1679869 -8.1679869 -2.0279507 0.73670273 -0.77117055 -6.0493844 -8.1679869 0 304100 -8.1680081 -8.1680081 -0.079439026 -0.096350169 -0.14187757 -8.9343598e-05 -8.1680081 0 304200 -8.1680086 -8.1680086 -0.026881758 0.016353184 -0.020539168 -0.07645929 -8.1680086 0 304300 -8.1680086 -8.1680086 0.03727324 0.023144514 0.045803269 0.042871937 -8.1680086 0 304400 -8.1680086 -8.1680086 -0.0008908697 -5.3791156e-05 -0.0004092185 -0.0022095995 -8.1680086 0 304487 -8.1680086 -8.1680086 0.00072665499 0.0010668882 0.0006017831 0.00051129371 -8.1680086 0 Loop time of 8.1559 on 1 procs for 486 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 = -8.16798693684 -8.16800858477 -8.16800858477 Force two-norm initial, final = 0.0168692 3.81358e-06 Force max component initial, final = 0.0162847 2.87169e-06 Final line search alpha, max atom move = 1 2.87169e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5889 | 7.5889 | 7.5889 | 0.0 | 93.05 Neigh | 0.0026708 | 0.0026708 | 0.0026708 | 0.0 | 0.03 Comm | 0.09697 | 0.09697 | 0.09697 | 0.0 | 1.19 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.4662 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 304487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304487 -8.169679 -8.169679 -3.3133544 1.2867964 -1.293999 -9.9328605 -8.169679 0 304500 -8.1697277 -8.1697277 0.084392659 0.36684603 0.014470427 -0.12813848 -8.1697277 0 304600 -8.169737 -8.169737 0.19833166 -0.05630263 0.20908614 0.44221148 -8.169737 0 304700 -8.1697382 -8.1697382 0.12203525 0.10273012 0.022539025 0.24083661 -8.1697382 0 304800 -8.1697386 -8.1697386 0.10458329 0.072943704 0.19831447 0.042491692 -8.1697386 0 304900 -8.1697392 -8.1697392 0.0068953281 0.0052601792 0.0042639098 0.011161895 -8.1697392 0 305000 -8.1697392 -8.1697392 2.5940101e-05 -0.00012220881 -0.00041131796 0.00061134707 -8.1697392 0 305100 -8.1697392 -8.1697392 -7.9006727e-05 -8.4084547e-05 -0.00012357829 -2.9357349e-05 -8.1697392 0 305198 -8.1697392 -8.1697392 3.925275e-09 -1.874554e-07 -3.9111775e-07 5.9034898e-07 -8.1697392 0 Loop time of 12.0227 on 1 procs for 711 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16967902344 -8.16973920231 -8.16973920231 Force two-norm initial, final = 0.0277433 3.03477e-09 Force max component initial, final = 0.0267361 1.58904e-09 Final line search alpha, max atom move = 0.5 7.94521e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 93.66 Neigh | 0.026349 | 0.026349 | 0.026349 | 0.0 | 0.22 Comm | 0.23416 | 0.23416 | 0.23416 | 0.0 | 1.95 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.01 Other | | 0.5004 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 305198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305198 -8.1720494 -8.1720494 -4.5935572 1.7503332 -1.876357 -13.654648 -8.1720494 0 305200 -8.1720554 -8.1720554 -1.4300144 -1.9874138 -1.8934056 -0.40922381 -8.1720554 0 305300 -8.1721654 -8.1721654 0.14052672 -0.04201712 0.1250532 0.33854409 -8.1721654 0 305400 -8.1721655 -8.1721655 0.011636555 -0.0028616276 0.023589068 0.014182224 -8.1721655 0 305473 -8.1721655 -8.1721655 -4.8353901e-05 -5.0321712e-05 -7.4068898e-05 -2.0671094e-05 -8.1721655 0 Loop time of 4.67067 on 1 procs for 275 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 = -8.17204940996 -8.17216546944 -8.17216546944 Force two-norm initial, final = 0.0381689 3.96553e-07 Force max component initial, final = 0.0367477 1.99293e-07 Final line search alpha, max atom move = 1 1.99293e-07 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2704 | 4.2704 | 4.2704 | 0.0 | 91.43 Neigh | 0.084329 | 0.084329 | 0.084329 | 0.0 | 1.81 Comm | 0.081869 | 0.081869 | 0.081869 | 0.0 | 1.75 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.2333 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 305473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305473 -8.1750786 -8.1750786 -5.7400438 2.2151019 -2.4360753 -16.999158 -8.1750786 0 305500 -8.1752475 -8.1752475 0.52599198 0.18947619 0.65419462 0.73430514 -8.1752475 0 305600 -8.175262 -8.175262 0.05084808 0.0086418815 0.13516464 0.0087377166 -8.175262 0 305700 -8.1752622 -8.1752622 0.063168935 0.085201616 0.12271633 -0.018411142 -8.1752622 0 305800 -8.1752623 -8.1752623 0.050520661 0.04174336 0.075019905 0.034798718 -8.1752623 0 305900 -8.1752624 -8.1752624 -0.00054842013 0.013105063 0.013939689 -0.028690013 -8.1752624 0 306000 -8.1752624 -8.1752624 -0.0019688244 -0.0078718936 -0.020294876 0.022260297 -8.1752624 0 306100 -8.1752624 -8.1752624 0.0014837032 0.0040692244 0.0079100466 -0.0075281614 -8.1752624 0 306200 -8.1752624 -8.1752624 0.0039068058 0.0070347087 0.0060117925 -0.0013260839 -8.1752624 0 306300 -8.1752624 -8.1752624 8.9966664e-05 -0.0002084824 0.00042635437 5.2028027e-05 -8.1752624 0 306400 -8.1752624 -8.1752624 8.9543891e-06 2.1958079e-05 1.034768e-05 -5.4425917e-06 -8.1752624 0 306500 -8.1752624 -8.1752624 -3.8545891e-06 -7.7838251e-06 -8.5780199e-06 4.7980778e-06 -8.1752624 0 306540 -8.1752624 -8.1752624 -2.4306909e-08 -5.57684e-08 -1.8309171e-08 1.156845e-09 -8.1752624 0 Loop time of 17.9583 on 1 procs for 1067 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17507860205 -8.17526242365 -8.17526242365 Force two-norm initial, final = 0.0475707 1.8869e-09 Force max component initial, final = 0.0457378 3.74578e-10 Final line search alpha, max atom move = 0.5 1.87289e-10 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.138 | 17.138 | 17.138 | 0.0 | 95.43 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.60 Comm | 0.24268 | 0.24268 | 0.24268 | 0.0 | 1.35 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.022869 | 0.022869 | 0.022869 | 0.0 | 0.13 Other | | 0.4473 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306540 -8.178701 -8.178701 -6.6938785 2.6538028 -2.9823245 -19.753114 -8.178701 0 306600 -8.1789483 -8.1789483 0.21663808 -0.010548034 0.19666274 0.46379954 -8.1789483 0 306700 -8.1789526 -8.1789526 -0.43426535 -0.42865895 -0.4016096 -0.47252751 -8.1789526 0 306800 -8.1789533 -8.1789533 0.11364112 0.21470724 0.1765931 -0.050376981 -8.1789533 0 306900 -8.1789543 -8.1789543 -0.078356579 0.16218982 0.0533696 -0.45062916 -8.1789543 0 307000 -8.1789546 -8.1789546 -0.058053074 -0.025380061 -0.033560654 -0.11521851 -8.1789546 0 307100 -8.1789547 -8.1789547 -0.029749518 -0.037028437 -0.039006591 -0.013213528 -8.1789547 0 307200 -8.1789547 -8.1789547 -0.0016929615 -0.0087828838 -0.0066664735 0.010370473 -8.1789547 0 307300 -8.1789547 -8.1789547 -0.0066429911 -0.0095487093 -0.0059197572 -0.004460507 -8.1789547 0 307400 -8.1789547 -8.1789547 3.8071982e-05 3.5463398e-05 1.398895e-05 6.4763598e-05 -8.1789547 0 307500 -8.1789547 -8.1789547 -1.3719192e-07 -2.3108566e-07 2.4640064e-07 -4.2689073e-07 -8.1789547 0 307520 -8.1789547 -8.1789547 -2.1521136e-07 -4.0431042e-07 3.1459232e-07 -5.5591598e-07 -8.1789547 0 Loop time of 16.588 on 1 procs for 980 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17870100792 -8.17895466349 -8.17895466349 Force two-norm initial, final = 0.0553686 2.67151e-09 Force max component initial, final = 0.053132 1.49535e-09 Final line search alpha, max atom move = 0.5 7.47676e-10 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 91.26 Neigh | 0.092883 | 0.092883 | 0.092883 | 0.0 | 0.56 Comm | 0.31622 | 0.31622 | 0.31622 | 0.0 | 1.91 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 0.01 Other | | 1.037 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 20 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 : 307520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307520 -8.1827703 -8.1827703 -7.3093721 3.0565805 -3.4447132 -21.539984 -8.1827703 0 307600 -8.1830744 -8.1830744 0.053711744 0.049060069 0.2162487 -0.10417354 -8.1830744 0 307700 -8.1830778 -8.1830778 -0.034704011 0.028353454 -0.072023588 -0.060441898 -8.1830778 0 307800 -8.1830779 -8.1830779 0.12134307 0.1911953 0.058349666 0.11448424 -8.1830779 0 307900 -8.183078 -8.183078 0.00052424076 0.0063191534 0.0029600601 -0.0077064913 -8.183078 0 308000 -8.183078 -8.183078 -0.0016865161 -0.001789163 -0.0017237573 -0.0015466281 -8.183078 0 308100 -8.183078 -8.183078 -1.9137572e-06 -6.3496531e-06 -5.5154353e-06 6.1238167e-06 -8.183078 0 308200 -8.183078 -8.183078 1.2169941e-07 6.1915063e-08 4.1082013e-08 2.6210114e-07 -8.183078 0 308224 -8.183078 -8.183078 -2.4036644e-09 -1.3059394e-09 -1.3876585e-09 -4.5173952e-09 -8.183078 0 Loop time of 11.1946 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18277032718 -8.18307796263 -8.18307796263 Force two-norm initial, final = 0.0605193 3.80691e-11 Force max component initial, final = 0.0579189 1.21474e-11 Final line search alpha, max atom move = 0.5 6.07369e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 93.91 Neigh | 0.14696 | 0.14696 | 0.14696 | 0.0 | 1.31 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 1.33 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.01 Other | | 0.3838 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 308224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308224 -8.1869997 -8.1869997 -7.4306083 3.2964675 -3.8156731 -21.772619 -8.1869997 0 308300 -8.1873174 -8.1873174 0.10661308 0.13474978 0.27208573 -0.086996255 -8.1873174 0 308400 -8.1873188 -8.1873188 0.067537829 0.1708718 0.030470248 0.0012714377 -8.1873188 0 308500 -8.1873189 -8.1873189 0.01796301 0.03902706 0.011470769 0.0033912 -8.1873189 0 308600 -8.187319 -8.187319 -0.01046495 -0.023015533 0.03531141 -0.043690729 -8.187319 0 308700 -8.187319 -8.187319 0.0091422373 0.0069886095 0.0060967336 0.014341369 -8.187319 0 308800 -8.1873191 -8.1873191 0.00043955452 -0.00050834518 0.00055027311 0.0012767356 -8.1873191 0 308900 -8.1873191 -8.1873191 -1.786328e-06 9.5966469e-06 -3.4087969e-05 1.9132339e-05 -8.1873191 0 308930 -8.1873191 -8.1873191 -1.5735776e-08 -1.1155892e-06 1.1572312e-06 -8.8849388e-08 -8.1873191 0 Loop time of 11.2669 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18699971205 -8.18731905023 -8.18731905023 Force two-norm initial, final = 0.0614025 2.40802e-08 Force max component initial, final = 0.0585234 5.96159e-09 Final line search alpha, max atom move = 0.5 2.98079e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 96.13 Neigh | 0.015885 | 0.015885 | 0.015885 | 0.0 | 0.14 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.93 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.01 Other | | 0.3144 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 24 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 : 308930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308930 -8.1908956 -8.1908956 -6.6693811 3.518181 -3.9762712 -19.550053 -8.1908956 0 309000 -8.1911503 -8.1911503 -0.4435904 -0.7067524 0.20443517 -0.82845399 -8.1911503 0 309100 -8.1911554 -8.1911554 0.0067084485 -0.029862975 0.035468707 0.014519614 -8.1911554 0 309200 -8.1911554 -8.1911554 -0.0080595613 -0.0165366 -0.0092125477 0.0015704643 -8.1911554 0 309300 -8.1911554 -8.1911554 -0.00036783983 -0.001669231 -0.00098187635 0.0015475879 -8.1911554 0 309400 -8.1911554 -8.1911554 -0.00020809678 -0.00010294898 -0.00023555627 -0.00028578509 -8.1911554 0 309448 -8.1911554 -8.1911554 -0.00014536101 0.00054330912 -0.00042286416 -0.00055652797 -8.1911554 0 Loop time of 8.2714 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19089559784 -8.19115544207 -8.19115544207 Force two-norm initial, final = 0.0556444 2.39143e-06 Force max component initial, final = 0.0525306 1.49548e-06 Final line search alpha, max atom move = 1 1.49548e-06 Iterations, force evaluations = 518 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6519 | 7.6519 | 7.6519 | 0.0 | 92.51 Neigh | 0.071964 | 0.071964 | 0.071964 | 0.0 | 0.87 Comm | 0.15847 | 0.15847 | 0.15847 | 0.0 | 1.92 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.3878 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 16 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 : 309448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309448 -8.1937311 -8.1937311 -4.7016759 3.6136563 -3.7995473 -13.919137 -8.1937311 0 309500 -8.1938587 -8.1938587 0.12962766 -0.0083268752 -0.0086663812 0.40587623 -8.1938587 0 309600 -8.1938626 -8.1938626 -0.080626736 -0.10327764 -0.069854589 -0.068747975 -8.1938626 0 309700 -8.1938628 -8.1938628 0.062826256 0.054230341 0.035370803 0.098877623 -8.1938628 0 309800 -8.1938629 -8.1938629 0.078540336 0.12605015 0.032216208 0.077354648 -8.1938629 0 309900 -8.1938629 -8.1938629 -0.0065390785 -0.0041602255 -0.0038711596 -0.01158585 -8.1938629 0 310000 -8.1938629 -8.1938629 0.0041238126 0.0054384833 0.001195103 0.0057378515 -8.1938629 0 310100 -8.1938629 -8.1938629 -0.0018429438 -0.0032035784 3.8229406e-05 -0.0023634822 -8.1938629 0 310200 -8.1938629 -8.1938629 -2.9303987e-05 -0.00015672472 8.4014122e-05 -1.520137e-05 -8.1938629 0 310206 -8.1938629 -8.1938629 0.00037168992 0.00057238054 0.00017961758 0.00036307165 -8.1938629 0 Loop time of 12.0572 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 = -8.19373107463 -8.19386292972 -8.19386292972 Force two-norm initial, final = 0.0408101 1.90435e-06 Force max component initial, final = 0.0373889 1.53692e-06 Final line search alpha, max atom move = 1 1.53692e-06 Iterations, force evaluations = 758 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.555 | 11.555 | 11.555 | 0.0 | 95.83 Neigh | 0.082867 | 0.082867 | 0.082867 | 0.0 | 0.69 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 1.05 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.2916 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 310206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310206 -8.1946705 -8.1946705 -1.4605832 3.3390595 -3.2207325 -4.5000766 -8.1946705 0 310300 -8.1946846 -8.1946846 0.017089076 -0.10061565 -0.06410761 0.21599049 -8.1946846 0 310400 -8.1946848 -8.1946848 -0.0036096408 -0.01959034 -0.020910623 0.029672042 -8.1946848 0 310500 -8.1946848 -8.1946848 0.0015704779 -0.0062500359 -0.014584883 0.025546353 -8.1946848 0 310600 -8.1946848 -8.1946848 0.0050031602 0.0056907963 0.0029659791 0.0063527054 -8.1946848 0 310700 -8.1946848 -8.1946848 0.00095088548 -4.4380939e-05 0.00084273485 0.0020543025 -8.1946848 0 310800 -8.1946848 -8.1946848 0.00057814931 0.00016356999 0.00095526917 0.00061560877 -8.1946848 0 310900 -8.1946848 -8.1946848 0.00014262126 0.00024899012 -1.9421144e-05 0.00019829481 -8.1946848 0 310917 -8.1946848 -8.1946848 1.1730492e-07 1.3996654e-05 -1.9370888e-05 5.7261486e-06 -8.1946848 0 Loop time of 11.3027 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19467047458 -8.19468478206 -8.19468478206 Force two-norm initial, final = 0.0175672 3.6752e-07 Force max component initial, final = 0.0120854 8.3297e-08 Final line search alpha, max atom move = 0.5 4.16485e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.816 | 10.816 | 10.816 | 0.0 | 95.70 Neigh | 0.0027788 | 0.0027788 | 0.0027788 | 0.0 | 0.02 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 1.32 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.01 Other | | 0.3329 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 310917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310917 -8.1931558 -8.1931558 2.873542 2.8871328 -2.1709933 7.9044866 -8.1931558 0 311000 -8.1931942 -8.1931942 -0.10196058 0.089435491 -0.22520185 -0.17011537 -8.1931942 0 311100 -8.1931944 -8.1931944 -0.034226313 -0.051169064 -0.140911 0.089401121 -8.1931944 0 311200 -8.1931944 -8.1931944 0.035099432 0.043693553 0.026241009 0.035363733 -8.1931944 0 311300 -8.1931944 -8.1931944 0.0015223916 0.0013332002 -0.0036083411 0.0068423155 -8.1931944 0 311400 -8.1931944 -8.1931944 -0.01267299 -0.023014929 -0.0059696266 -0.0090344145 -8.1931944 0 311500 -8.1931944 -8.1931944 -1.3735755e-06 0.00044519136 -0.00019438717 -0.00025492492 -8.1931944 0 311579 -8.1931944 -8.1931944 -1.9714409e-06 -9.8348774e-06 -1.4950673e-05 1.8871228e-05 -8.1931944 0 Loop time of 10.5599 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19315580619 -8.19319444391 -8.19319444391 Force two-norm initial, final = 0.0238129 7.49972e-08 Force max component initial, final = 0.0212269 5.0676e-08 Final line search alpha, max atom move = 1 5.0676e-08 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8672 | 9.8672 | 9.8672 | 0.0 | 93.44 Neigh | 0.0041075 | 0.0041075 | 0.0041075 | 0.0 | 0.04 Comm | 0.24122 | 0.24122 | 0.24122 | 0.0 | 2.28 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.01 Other | | 0.4457 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 311579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311579 -8.1893418 -8.1893418 7.1815318 2.0664693 -0.93956367 20.41769 -8.1893418 0 311600 -8.189549 -8.189549 -0.98558003 -1.3140515 0.47961451 -2.1223031 -8.189549 0 311700 -8.1895824 -8.1895824 0.18125671 0.40107493 -0.13030697 0.27300219 -8.1895824 0 311800 -8.1895835 -8.1895835 0.11713782 0.19938615 -0.044725604 0.19675292 -8.1895835 0 311900 -8.1895839 -8.1895839 0.079072393 0.14329629 -0.055255097 0.14917599 -8.1895839 0 312000 -8.1895845 -8.1895845 -0.087064595 -0.017128025 -0.10307746 -0.1409883 -8.1895845 0 312100 -8.1895846 -8.1895846 -0.00054786608 0.0021628519 0.00036180848 -0.0041682586 -8.1895846 0 312200 -8.1895846 -8.1895846 0.00090637936 0.00043531811 0.0097765793 -0.0074927593 -8.1895846 0 312291 -8.1895846 -8.1895846 -1.5276447e-06 -2.0815086e-06 -5.3963465e-07 -1.9617907e-06 -8.1895846 0 Loop time of 11.3618 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18934180178 -8.18958455312 -8.18958455312 Force two-norm initial, final = 0.0565058 1.69761e-07 Force max component initial, final = 0.0548366 3.10463e-08 Final line search alpha, max atom move = 0.5 1.55232e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.632 | 10.632 | 10.632 | 0.0 | 93.57 Neigh | 0.091139 | 0.091139 | 0.091139 | 0.0 | 0.80 Comm | 0.19425 | 0.19425 | 0.19425 | 0.0 | 1.71 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.017863 | 0.017863 | 0.017863 | 0.0 | 0.16 Other | | 0.4266 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 312291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312291 -8.18405 -8.18405 10.336463 0.98864884 0.096497602 29.924242 -8.18405 0 312300 -8.1843881 -8.1843881 5.0044335 7.9589408 8.1955122 -1.1411524 -8.1843881 0 312400 -8.1845328 -8.1845328 -0.52657873 -1.4116692 0.17849061 -0.34655762 -8.1845328 0 312500 -8.1845424 -8.1845424 0.13416097 -0.086999414 0.051487039 0.43799529 -8.1845424 0 312600 -8.1845446 -8.1845446 -0.041085167 0.067928124 -0.0076713314 -0.18351229 -8.1845446 0 312700 -8.1845459 -8.1845459 0.039929103 0.0054052807 0.10878844 0.0055935898 -8.1845459 0 312800 -8.1845459 -8.1845459 0.0053054351 -0.011539947 0.013995749 0.013460503 -8.1845459 0 312900 -8.1845459 -8.1845459 0.00055842135 -0.010125244 0.0042015132 0.0075989952 -8.1845459 0 313000 -8.1845459 -8.1845459 0.0026227793 0.0053015288 -0.00053820369 0.0031050126 -8.1845459 0 313046 -8.1845459 -8.1845459 0.00016717936 0.00036383884 0.00025897763 -0.00012127839 -8.1845459 0 Loop time of 12.0142 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 = -8.18404995164 -8.18454592596 -8.18454592596 Force two-norm initial, final = 0.0823644 1.29027e-06 Force max component initial, final = 0.0803917 9.77968e-07 Final line search alpha, max atom move = 1 9.77968e-07 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 91.67 Neigh | 0.083995 | 0.083995 | 0.083995 | 0.0 | 0.70 Comm | 0.21973 | 0.21973 | 0.21973 | 0.0 | 1.83 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.18 Other | | 0.6744 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 313046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313046 -8.1782293 -8.1782293 11.826336 -0.21344251 0.79845087 34.894001 -8.1782293 0 313100 -8.1788605 -8.1788605 -0.34664605 -0.47404276 -0.74691231 0.18101692 -8.1788605 0 313200 -8.178881 -8.178881 0.052823545 0.015469048 -0.10022723 0.24322882 -8.178881 0 313300 -8.1788813 -8.1788813 0.0063872015 -0.0036222252 -0.032417709 0.055201539 -8.1788813 0 313400 -8.1788814 -8.1788814 -0.046168147 -0.049182395 -0.021968669 -0.067353377 -8.1788814 0 313500 -8.1788814 -8.1788814 0.011096641 0.03761909 -0.019520067 0.0151909 -8.1788814 0 313600 -8.1788814 -8.1788814 0.017935151 0.0078406016 0.068822803 -0.022857951 -8.1788814 0 313700 -8.1788815 -8.1788815 -0.01431793 -0.035823095 -0.00099660021 -0.0061340958 -8.1788815 0 313800 -8.1788815 -8.1788815 -0.0017020048 0.00064414681 -0.00026925152 -0.0054809097 -8.1788815 0 313900 -8.1788815 -8.1788815 -0.00085916077 -0.00064883249 -0.00075516751 -0.0011734823 -8.1788815 0 314000 -8.1788815 -8.1788815 -0.00065641383 -0.00078135559 -0.00084469492 -0.00034319099 -8.1788815 0 314100 -8.1788815 -8.1788815 9.9619007e-05 -0.00028218376 -0.00028773315 0.00086877393 -8.1788815 0 314200 -8.1788815 -8.1788815 1.668237e-06 -3.3612565e-05 4.9966508e-05 -1.1349231e-05 -8.1788815 0 314217 -8.1788815 -8.1788815 0.00036692764 0.00022739787 0.00048840822 0.00038497685 -8.1788815 0 Loop time of 18.6448 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 = -8.17822925348 -8.17888146562 -8.17888146562 Force two-norm initial, final = 0.0960097 1.78408e-06 Force max component initial, final = 0.093782 1.31323e-06 Final line search alpha, max atom move = 1 1.31323e-06 Iterations, force evaluations = 1171 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.313 | 17.313 | 17.313 | 0.0 | 92.85 Neigh | 0.031156 | 0.031156 | 0.031156 | 0.0 | 0.17 Comm | 0.36543 | 0.36543 | 0.36543 | 0.0 | 1.96 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.023089 | 0.023089 | 0.023089 | 0.0 | 0.12 Other | | 0.9121 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 314217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314217 -8.1725498 -8.1725498 11.976648 -1.1213312 1.1652695 35.886005 -8.1725498 0 314300 -8.1732222 -8.1732222 -0.93072423 0.47969197 -0.40282093 -2.8690437 -8.1732222 0 314400 -8.1732258 -8.1732258 0.01873163 0.071632539 -0.0017695201 -0.013668128 -8.1732258 0 314500 -8.1732258 -8.1732258 -0.0061899289 0.038282014 -0.017079606 -0.039772195 -8.1732258 0 314600 -8.1732259 -8.1732259 -0.0033578049 -0.0052043674 -0.00033535306 -0.0045336944 -8.1732259 0 314700 -8.1732259 -8.1732259 0.0010010557 0.00050421013 0.0018449662 0.00065399071 -8.1732259 0 314800 -8.1732259 -8.1732259 0.00012954621 -2.3499136e-05 -2.5748665e-05 0.00043788643 -8.1732259 0 314900 -8.1732259 -8.1732259 -2.0347898e-06 -1.368767e-06 -2.8166581e-06 -1.9189445e-06 -8.1732259 0 314940 -8.1732259 -8.1732259 -1.1490006e-08 4.3414295e-08 -2.1519805e-08 -5.6364508e-08 -8.1732259 0 Loop time of 11.5593 on 1 procs for 723 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 = -8.17254982563 -8.17322587414 -8.17322587414 Force two-norm initial, final = 0.0987966 1.14081e-09 Force max component initial, final = 0.0964954 2.15194e-10 Final line search alpha, max atom move = 0.5 1.07597e-10 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 92.87 Neigh | 0.078818 | 0.078818 | 0.078818 | 0.0 | 0.68 Comm | 0.18245 | 0.18245 | 0.18245 | 0.0 | 1.58 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 0.5606 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 314940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314940 -8.1673647 -8.1673647 11.268943 -1.6221979 1.2758206 34.153208 -8.1673647 0 315000 -8.1679592 -8.1679592 1.3883825 -0.076062643 0.38701656 3.8541935 -8.1679592 0 315100 -8.1679716 -8.1679716 -0.0017050251 0.011040569 -0.0041343041 -0.01202134 -8.1679716 0 315200 -8.1679717 -8.1679717 0.0017343864 -0.0017358493 0.0072599795 -0.00032097116 -8.1679717 0 315300 -8.1679717 -8.1679717 -2.2036998e-05 -0.00012704371 -2.226474e-05 8.3197457e-05 -8.1679717 0 315400 -8.1679717 -8.1679717 -2.7175523e-05 -4.6963068e-05 -4.0334755e-05 5.7712529e-06 -8.1679717 0 315500 -8.1679717 -8.1679717 -4.6560369e-07 -4.5051817e-07 -6.4116422e-07 -3.0512867e-07 -8.1679717 0 315600 -8.1679717 -8.1679717 -6.8600406e-08 -5.3719934e-08 -8.6321568e-08 -6.5759715e-08 -8.1679717 0 315629 -8.1679717 -8.1679717 -4.2600558e-09 -1.4803032e-09 -1.6623061e-08 5.3231971e-09 -8.1679717 0 Loop time of 10.9542 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 = -8.1673646706 -8.16797170081 -8.16797170081 Force two-norm initial, final = 0.0940864 4.75851e-11 Force max component initial, final = 0.0918834 4.47415e-11 Final line search alpha, max atom move = 1 4.47415e-11 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 96.11 Neigh | 0.12757 | 0.12757 | 0.12757 | 0.0 | 1.16 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.98 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.01 Other | | 0.1898 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 315629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315629 -8.1628283 -8.1628283 10.061515 -1.832642 1.2315964 30.78559 -8.1628283 0 315700 -8.1633043 -8.1633043 -0.46515171 -0.86195187 0.48668043 -1.0201837 -8.1633043 0 315800 -8.1633161 -8.1633161 0.22473264 0.73962029 -0.26434155 0.19891919 -8.1633161 0 315900 -8.1633185 -8.1633185 -0.10213656 -0.24218591 0.061745881 -0.12596963 -8.1633185 0 316000 -8.1633215 -8.1633215 0.38928144 0.84019263 0.20779854 0.11985315 -8.1633215 0 316100 -8.1633219 -8.1633219 0.028018031 0.013192453 0.04794108 0.022920561 -8.1633219 0 316200 -8.1633219 -8.1633219 0.0015265713 -0.0018566812 0.006403417 3.2978256e-05 -8.1633219 0 316300 -8.1633219 -8.1633219 0.00071997249 2.2944355e-05 0.0014410761 0.00069589699 -8.1633219 0 316335 -8.1633219 -8.1633219 -4.1917206e-07 2.2498133e-07 -2.1186453e-06 6.3614773e-07 -8.1633219 0 Loop time of 11.2162 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1628283208 -8.1633219119 -8.1633219119 Force two-norm initial, final = 0.0848618 4.48447e-07 Force max component initial, final = 0.0828653 1.10564e-07 Final line search alpha, max atom move = 0.5 5.5282e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 93.18 Neigh | 0.071693 | 0.071693 | 0.071693 | 0.0 | 0.64 Comm | 0.21823 | 0.21823 | 0.21823 | 0.0 | 1.95 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 0.4729 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 316335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316335 -8.158989 -8.158989 8.630946 -1.8119126 1.1056619 26.599089 -8.158989 0 316400 -8.1593519 -8.1593519 -0.17973461 -0.15863702 -0.25262527 -0.12794152 -8.1593519 0 316500 -8.1593555 -8.1593555 -0.10289529 -0.077771101 -0.021375618 -0.20953916 -8.1593555 0 316600 -8.1593567 -8.1593567 -0.13456179 -0.16002258 -0.24120482 -0.0024579658 -8.1593567 0 316700 -8.159359 -8.159359 0.0096075825 -0.065227316 0.049017243 0.045032821 -8.159359 0 316800 -8.1593599 -8.1593599 0.090191708 0.10258472 0.026824597 0.14116581 -8.1593599 0 316900 -8.15936 -8.15936 0.010290195 0.043676981 -0.083765888 0.070959493 -8.15936 0 317000 -8.1593601 -8.1593601 -0.0072219479 -0.0068301665 -0.0061181947 -0.0087174824 -8.1593601 0 317100 -8.1593601 -8.1593601 -0.00069559497 -0.0017726349 0.00028452823 -0.00059867818 -8.1593601 0 317154 -8.1593601 -8.1593601 0.00010087544 6.6418582e-05 0.00013069744 0.0001055103 -8.1593601 0 Loop time of 13.0174 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15898897156 -8.15936008029 -8.15936008029 Force two-norm initial, final = 0.0733597 5.92939e-07 Force max component initial, final = 0.0716302 3.52095e-07 Final line search alpha, max atom move = 1 3.52095e-07 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.391 | 12.391 | 12.391 | 0.0 | 95.19 Neigh | 0.049019 | 0.049019 | 0.049019 | 0.0 | 0.38 Comm | 0.21033 | 0.21033 | 0.21033 | 0.0 | 1.62 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.30 Other | | 0.3286 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 317154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317154 -8.1558459 -8.1558459 7.1134228 -1.6717086 0.93433757 22.077639 -8.1558459 0 317200 -8.1560939 -8.1560939 -2.2144946 -3.0191848 -2.1903847 -1.4339142 -8.1560939 0 317300 -8.1561041 -8.1561041 -0.0087569212 0.019011481 0.016102567 -0.061384812 -8.1561041 0 317400 -8.1561042 -8.1561042 -0.024792148 -0.074527448 -0.12798405 0.12813505 -8.1561042 0 317500 -8.1561043 -8.1561043 0.0041983619 0.011318111 0.0081484824 -0.006871508 -8.1561043 0 317600 -8.1561043 -8.1561043 -0.0010388334 0.0006828485 0.0022914266 -0.0060907752 -8.1561043 0 317700 -8.1561043 -8.1561043 -0.00028517527 -0.0002858408 -0.00032109281 -0.00024859218 -8.1561043 0 317800 -8.1561043 -8.1561043 7.4157374e-05 -6.4607763e-05 -8.2077344e-05 0.00036915723 -8.1561043 0 317860 -8.1561043 -8.1561043 -3.4482159e-09 -3.3753608e-07 2.2469882e-07 1.0249261e-07 -8.1561043 0 Loop time of 11.2161 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15584585386 -8.15610430264 -8.15610430264 Force two-norm initial, final = 0.0609204 9.19849e-08 Force max component initial, final = 0.0594791 1.47611e-08 Final line search alpha, max atom move = 0.5 7.38057e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.756 | 10.756 | 10.756 | 0.0 | 95.90 Neigh | 0.066459 | 0.066459 | 0.066459 | 0.0 | 0.59 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.97 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.19 Other | | 0.2628 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 317860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317860 -8.1533764 -8.1533764 5.5348259 -1.5055663 0.72852946 17.381515 -8.1533764 0 317900 -8.1535326 -8.1535326 -0.035346666 0.058058973 0.00022930364 -0.16432827 -8.1535326 0 318000 -8.1535395 -8.1535395 -0.10402708 -0.15236081 -0.06498629 -0.094734125 -8.1535395 0 318100 -8.1535396 -8.1535396 0.0026747565 -0.019822157 0.025216004 0.0026304224 -8.1535396 0 318200 -8.1535396 -8.1535396 0.01120242 -0.013027498 0.039743799 0.0068909591 -8.1535396 0 318300 -8.1535396 -8.1535396 0.0017238768 0.00018584775 0.0031485545 0.0018372282 -8.1535396 0 318400 -8.1535396 -8.1535396 0.00034200572 -0.0029800116 0.0062115414 -0.0022055127 -8.1535396 0 318500 -8.1535396 -8.1535396 0.00025535187 -0.00012797467 0.0007195528 0.00017447748 -8.1535396 0 318545 -8.1535396 -8.1535396 -0.00059426962 -0.00028213773 -0.0012487096 -0.0002519615 -8.1535396 0 Loop time of 10.9395 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 = -8.1533764325 -8.15353963387 -8.15353963387 Force two-norm initial, final = 0.0480086 3.95505e-06 Force max component initial, final = 0.0468442 3.36622e-06 Final line search alpha, max atom move = 1 3.36622e-06 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 92.03 Neigh | 0.088612 | 0.088612 | 0.088612 | 0.0 | 0.81 Comm | 0.16115 | 0.16115 | 0.16115 | 0.0 | 1.47 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.20 Other | | 0.5996 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 318545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318545 -8.1515493 -8.1515493 4.1091576 -1.1423543 0.55315561 12.916671 -8.1515493 0 318600 -8.1516383 -8.1516383 0.23235735 0.098093347 0.13057601 0.46840269 -8.1516383 0 318700 -8.1516407 -8.1516407 0.030301389 -0.022642862 0.050261247 0.063285782 -8.1516407 0 318800 -8.1516408 -8.1516408 0.00072135017 0.00097598928 0.00025921204 0.00092884919 -8.1516408 0 318900 -8.1516408 -8.1516408 0.00020868154 0.00020000395 0.00021949113 0.00020654954 -8.1516408 0 318928 -8.1516408 -8.1516408 -6.8083582e-05 -0.00010307177 -9.7830783e-05 -3.3481914e-06 -8.1516408 0 Loop time of 6.12978 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15154930064 -8.15164076317 -8.15164076317 Force two-norm initial, final = 0.0356818 4.36158e-07 Force max component initial, final = 0.0348212 2.7793e-07 Final line search alpha, max atom move = 1 2.7793e-07 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7031 | 5.7031 | 5.7031 | 0.0 | 93.04 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 0.40 Comm | 0.067783 | 0.067783 | 0.067783 | 0.0 | 1.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.01 Other | | 0.3332 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 318928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318928 -8.1503431 -8.1503431 2.7431476 -0.73888936 0.38553176 8.5828003 -8.1503431 0 319000 -8.1503825 -8.1503825 0.25966961 0.37641867 0.28933399 0.11325616 -8.1503825 0 319100 -8.1503839 -8.1503839 -0.05870132 -0.091321602 -0.015949855 -0.068832503 -8.1503839 0 319200 -8.150384 -8.150384 0.027254949 0.0023865826 0.04298292 0.036395344 -8.150384 0 319300 -8.150384 -8.150384 0.021568435 0.0223835 0.032899703 0.0094221039 -8.150384 0 319400 -8.150384 -8.150384 0.003512062 -0.010260705 0.0016916892 0.019105202 -8.150384 0 319500 -8.150384 -8.150384 -0.0010492871 -0.0013709872 -0.0010758522 -0.00070102187 -8.150384 0 319594 -8.150384 -8.150384 -0.00014524863 -0.00016165749 -0.0003956076 0.0001215192 -8.150384 0 Loop time of 10.5753 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15034306502 -8.15038401208 -8.15038401208 Force two-norm initial, final = 0.023705 1.23011e-06 Force max component initial, final = 0.0231429 1.06687e-06 Final line search alpha, max atom move = 1 1.06687e-06 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8021 | 9.8021 | 9.8021 | 0.0 | 92.69 Neigh | 0.0040286 | 0.0040286 | 0.0040286 | 0.0 | 0.04 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 1.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.01 Other | | 0.6614 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 319594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319594 -8.149737 -8.149737 1.3417027 -0.43755012 0.19872221 4.263936 -8.149737 0 319600 -8.149744 -8.149744 0.0656673 0.67891024 1.085217 -1.5671253 -8.149744 0 319700 -8.1497471 -8.1497471 -0.01633527 -0.0677059 -0.013646074 0.032346165 -8.1497471 0 319800 -8.1497473 -8.1497473 -0.013432143 -0.033522891 0.027917107 -0.034690643 -8.1497473 0 319900 -8.1497474 -8.1497474 -0.049554893 -0.058945088 -0.083744471 -0.00597512 -8.1497474 0 320000 -8.1497475 -8.1497475 0.0051778699 0.007874998 -0.0001470627 0.0078056743 -8.1497475 0 320100 -8.1497475 -8.1497475 7.6790074e-05 9.3808964e-05 0.00010189709 3.4664165e-05 -8.1497475 0 320200 -8.1497475 -8.1497475 1.5579824e-05 -1.5015115e-05 2.0983737e-05 4.0770852e-05 -8.1497475 0 320300 -8.1497475 -8.1497475 -1.3007587e-07 1.3881222e-07 1.1455715e-06 -1.6746113e-06 -8.1497475 0 320337 -8.1497475 -8.1497475 -6.2693906e-08 -1.3480693e-07 -6.4409615e-08 1.1134831e-08 -8.1497475 0 Loop time of 11.7387 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14973704757 -8.14974747621 -8.14974747621 Force two-norm initial, final = 0.0118004 4.85663e-10 Force max component initial, final = 0.0114991 3.63581e-10 Final line search alpha, max atom move = 0.5 1.8179e-10 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 92.51 Neigh | 0.0027037 | 0.0027037 | 0.0027037 | 0.0 | 0.02 Comm | 0.14512 | 0.14512 | 0.14512 | 0.0 | 1.24 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.062834 | 0.062834 | 0.062834 | 0.0 | 0.54 Other | | 0.6685 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 320337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320337 -8.1497156 -8.1497156 -0.0035954679 -0.10653782 0.0087056034 0.087045813 -8.1497156 0 320400 -8.1497156 -8.1497156 0.0014230115 0.0019721699 0.00856264 -0.0062657752 -8.1497156 0 320495 -8.1497156 -8.1497156 -0.00028076407 -0.00039157137 -0.00018140306 -0.00026931778 -8.1497156 0 Loop time of 2.51509 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14971556978 -8.14971558407 -8.14971558407 Force two-norm initial, final = 0.000385289 1.69451e-06 Force max component initial, final = 0.000287336 1.05608e-06 Final line search alpha, max atom move = 1 1.05608e-06 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.369 | 2.369 | 2.369 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026188 | 0.026188 | 0.026188 | 0.0 | 1.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Other | | 0.1195 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 320495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320495 -8.1502824 -8.1502824 -1.2511444 0.2734218 -0.15319258 -3.8736624 -8.1502824 0 320500 -8.150288 -8.150288 0.10351247 -1.1140734 1.3746087 0.050002069 -8.150288 0 320600 -8.150291 -8.150291 -0.0030654717 -0.0046047374 0.0020844094 -0.0066760872 -8.150291 0 320700 -8.150291 -8.150291 0.00035837398 -3.6735222e-06 0.00010021082 0.00097858464 -8.150291 0 320800 -8.150291 -8.150291 -3.4612629e-06 -2.8187534e-06 -3.4757507e-06 -4.0892846e-06 -8.150291 0 320830 -8.150291 -8.150291 -7.0189366e-07 2.1170656e-07 5.0615806e-06 -7.3789681e-06 -8.150291 0 Loop time of 5.27195 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15028240765 -8.15029100836 -8.15029100836 Force two-norm initial, final = 0.0106767 2.77184e-08 Force max component initial, final = 0.0104474 1.99013e-08 Final line search alpha, max atom move = 1 1.99013e-08 Iterations, force evaluations = 335 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0414 | 5.0414 | 5.0414 | 0.0 | 95.63 Neigh | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.02 Comm | 0.032591 | 0.032591 | 0.032591 | 0.0 | 0.62 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.02118 | 0.02118 | 0.02118 | 0.0 | 0.40 Other | | 0.1753 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 320830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320830 -8.1514513 -8.1514513 -2.4891248 0.6015937 -0.32672756 -7.7422405 -8.1514513 0 320900 -8.1514855 -8.1514855 -0.12994981 -0.11891204 -0.088127469 -0.18280993 -8.1514855 0 321000 -8.1514866 -8.1514866 -0.062264999 -0.018283882 -0.061174245 -0.10733687 -8.1514866 0 321100 -8.1514868 -8.1514868 -0.032990887 -0.047175626 -0.053950695 0.0021536607 -8.1514868 0 321200 -8.1514869 -8.1514869 0.011817432 0.019193915 0.0030243416 0.01323404 -8.1514869 0 321300 -8.151487 -8.151487 -0.00017640171 0.00057875583 -0.00065643768 -0.00045152329 -8.151487 0 321400 -8.151487 -8.151487 -7.0408397e-05 -0.00020235125 -9.5990929e-05 8.7116989e-05 -8.151487 0 321500 -8.151487 -8.151487 4.8924927e-06 1.238813e-05 7.1488191e-06 -4.8594713e-06 -8.151487 0 321532 -8.151487 -8.151487 8.573075e-07 1.6910562e-06 -2.2279836e-07 1.1036647e-06 -8.151487 0 Loop time of 11.0844 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15145132981 -8.15148695115 -8.15148695115 Force two-norm initial, final = 0.0213634 5.88915e-09 Force max component initial, final = 0.0208796 4.55983e-09 Final line search alpha, max atom move = 1 4.55983e-09 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 94.60 Neigh | 0.023183 | 0.023183 | 0.023183 | 0.0 | 0.21 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.93 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.01 Other | | 0.4702 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 321532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321532 -8.153242 -8.153242 -3.6815431 0.94532865 -0.47191082 -11.518047 -8.153242 0 321600 -8.1533222 -8.1533222 0.031207159 -0.15290094 0.11559422 0.13092821 -8.1533222 0 321700 -8.1533228 -8.1533228 -0.00063322198 0.0015930515 -0.0051566919 0.0016639745 -8.1533228 0 321800 -8.1533228 -8.1533228 -0.00034463101 -0.0034955362 -0.0012584869 0.0037201301 -8.1533228 0 321892 -8.1533228 -8.1533228 -4.3846186e-08 1.7129089e-06 -1.8911215e-05 1.7066768e-05 -8.1533228 0 Loop time of 5.7154 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15324203033 -8.15332281741 -8.15332281741 Force two-norm initial, final = 0.0317962 1.16835e-07 Force max component initial, final = 0.0310579 5.09834e-08 Final line search alpha, max atom move = 0.5 2.54917e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4412 | 5.4412 | 5.4412 | 0.0 | 95.20 Neigh | 0.027234 | 0.027234 | 0.027234 | 0.0 | 0.48 Comm | 0.050709 | 0.050709 | 0.050709 | 0.0 | 0.89 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.1954 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 321892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321892 -8.1556783 -8.1556783 -4.8635764 1.2358906 -0.61340801 -15.213212 -8.1556783 0 321900 -8.1557737 -8.1557737 1.0267394 0.51671237 0.15774461 2.4057611 -8.1557737 0 322000 -8.1558213 -8.1558213 0.31366158 0.58126171 0.29908148 0.06064154 -8.1558213 0 322100 -8.1558219 -8.1558219 0.0096954812 -0.05603924 0.069433762 0.015691922 -8.1558219 0 322200 -8.1558222 -8.1558222 -0.033234517 -0.02162177 -0.014302851 -0.06377893 -8.1558222 0 322300 -8.1558224 -8.1558224 -0.0075332898 -0.0084360187 -0.0028744274 -0.011289423 -8.1558224 0 322400 -8.1558224 -8.1558224 0.00036465375 0.00053907709 0.00017917494 0.00037570922 -8.1558224 0 322478 -8.1558224 -8.1558224 0.00044139914 0.00053679413 0.00054307131 0.00024433198 -8.1558224 0 Loop time of 9.31067 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15567831991 -8.1558223767 -8.1558223767 Force two-norm initial, final = 0.0419961 2.18383e-06 Force max component initial, final = 0.041013 1.46368e-06 Final line search alpha, max atom move = 1 1.46368e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7223 | 8.7223 | 8.7223 | 0.0 | 93.68 Neigh | 0.091092 | 0.091092 | 0.091092 | 0.0 | 0.98 Comm | 0.2016 | 0.2016 | 0.2016 | 0.0 | 2.17 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.2942 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 322478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322478 -8.158784 -8.158784 -6.0591334 1.3924126 -0.75829457 -18.811518 -8.158784 0 322500 -8.1589815 -8.1589815 -4.2229292 -1.419093 -2.9095529 -8.3401418 -8.1589815 0 322600 -8.1590014 -8.1590014 -0.26042449 -0.22370708 -0.043215268 -0.51435111 -8.1590014 0 322700 -8.1590049 -8.1590049 -0.19604571 -0.30801552 -0.11483887 -0.16528275 -8.1590049 0 322800 -8.1590067 -8.1590067 -0.2550944 -0.36911841 -0.21809762 -0.17806717 -8.1590067 0 322900 -8.1590089 -8.1590089 0.0063535854 0.038732701 0.00038695725 -0.020058902 -8.1590089 0 323000 -8.1590089 -8.1590089 -0.00010104684 -7.9608822e-05 5.3582114e-05 -0.00027711382 -8.1590089 0 323015 -8.1590089 -8.1590089 0.00021554319 0.00026129796 0.00014758718 0.00023774442 -8.1590089 0 Loop time of 8.55377 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15878398527 -8.15900889908 -8.15900889908 Force two-norm initial, final = 0.0519037 1.05041e-06 Force max component initial, final = 0.0506993 7.0396e-07 Final line search alpha, max atom move = 1 7.0396e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1735 | 8.1735 | 8.1735 | 0.0 | 95.55 Neigh | 0.0116 | 0.0116 | 0.0116 | 0.0 | 0.14 Comm | 0.13917 | 0.13917 | 0.13917 | 0.0 | 1.63 Output | 0.016504 | 0.016504 | 0.016504 | 0.0 | 0.19 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.01 Other | | 0.2118 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323015 -8.1625729 -8.1625729 -7.2088362 1.4739339 -0.88376169 -22.216681 -8.1625729 0 323100 -8.1628862 -8.1628862 0.65988324 1.0200851 0.73189597 0.22766869 -8.1628862 0 323200 -8.1628894 -8.1628894 -0.061769378 -0.2127587 0.02201292 0.0054376433 -8.1628894 0 323300 -8.1628911 -8.1628911 -0.041187588 0.27944179 -0.039918866 -0.36308569 -8.1628911 0 323400 -8.162893 -8.162893 -0.11634621 -0.19264205 -0.078097107 -0.078299482 -8.162893 0 323500 -8.1628932 -8.1628932 -0.0019485822 -0.0020488953 -0.0014771947 -0.0023196565 -8.1628932 0 323600 -8.1628932 -8.1628932 -0.0040035461 -0.00034675432 -0.008523655 -0.0031402291 -8.1628932 0 323700 -8.1628932 -8.1628932 -0.00052805583 -7.4280544e-06 -0.0012700269 -0.00030671252 -8.1628932 0 323772 -8.1628932 -8.1628932 6.6028365e-05 3.8255319e-05 9.7248249e-05 6.2581527e-05 -8.1628932 0 Loop time of 12.043 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 = -8.16257291446 -8.16289317077 -8.16289317077 Force two-norm initial, final = 0.0612683 3.69034e-07 Force max component initial, final = 0.0598558 2.61908e-07 Final line search alpha, max atom move = 1 2.61908e-07 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.207 | 11.207 | 11.207 | 0.0 | 93.06 Neigh | 0.052744 | 0.052744 | 0.052744 | 0.0 | 0.44 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 1.05 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.18 Other | | 0.6337 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 24 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 : 323772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323772 -8.1670373 -8.1670373 -8.2538686 1.4769918 -0.96850484 -25.270093 -8.1670373 0 323800 -8.1674211 -8.1674211 0.28363957 0.16284921 0.37269033 0.31537916 -8.1674211 0 323900 -8.1674578 -8.1674578 -0.14623111 -0.52766583 0.32091255 -0.23194005 -8.1674578 0 324000 -8.1674589 -8.1674589 -0.12915775 -0.29527149 0.24990419 -0.34210595 -8.1674589 0 324100 -8.1674595 -8.1674595 -0.072385005 0.12356193 -0.20601183 -0.13470512 -8.1674595 0 324200 -8.1674602 -8.1674602 0.0022592201 0.0025667085 0.00080521433 0.0034057376 -8.1674602 0 324300 -8.1674602 -8.1674602 0.0032174291 0.0014832303 0.0050319346 0.0031371225 -8.1674602 0 324400 -8.1674602 -8.1674602 0.00022513855 0.00052678817 -7.5899344e-05 0.00022452684 -8.1674602 0 324500 -8.1674602 -8.1674602 -3.4859682e-06 -2.7622678e-06 -7.0621753e-06 -6.3346154e-07 -8.1674602 0 324600 -8.1674602 -8.1674602 -4.2045627e-07 -3.0555783e-07 -2.2294643e-07 -7.3286453e-07 -8.1674602 0 324700 -8.1674602 -8.1674602 -2.4709774e-08 -4.0313741e-08 -2.4321275e-08 -9.4943063e-09 -8.1674602 0 324800 -8.1674602 -8.1674602 -1.7106079e-10 -2.6503101e-11 -3.4931443e-10 -1.3736484e-10 -8.1674602 0 324806 -8.1674602 -8.1674602 -2.3633544e-10 7.7469063e-11 -4.6225672e-10 -3.2421864e-10 -8.1674602 0 Loop time of 16.4238 on 1 procs for 1034 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16703732348 -8.16746019638 -8.16746019638 Force two-norm initial, final = 0.0696553 1.55997e-12 Force max component initial, final = 0.0680543 1.24438e-12 Final line search alpha, max atom move = 1 1.24438e-12 Iterations, force evaluations = 1034 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.416 | 15.416 | 15.416 | 0.0 | 93.86 Neigh | 0.13179 | 0.13179 | 0.13179 | 0.0 | 0.80 Comm | 0.19381 | 0.19381 | 0.19381 | 0.0 | 1.18 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 0.01 Other | | 0.6799 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 324806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324806 -8.1721171 -8.1721171 -9.1722771 1.2991217 -1.0308452 -27.785108 -8.1721171 0 324900 -8.1726323 -8.1726323 -0.23182926 -0.42327085 1.3629551 -1.635172 -8.1726323 0 325000 -8.1726374 -8.1726374 0.024249248 -0.17645745 0.1353609 0.11384429 -8.1726374 0 325100 -8.1726376 -8.1726376 0.0024463225 0.002538713 -0.0024125147 0.0072127692 -8.1726376 0 325168 -8.1726376 -8.1726376 -0.00064884295 -0.00085101165 -0.00081359731 -0.0002819199 -8.1726376 0 Loop time of 5.84422 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17211706973 -8.17263755385 -8.17263755385 Force two-norm initial, final = 0.0765375 3.62975e-06 Force max component initial, final = 0.0747929 2.28942e-06 Final line search alpha, max atom move = 1 2.28942e-06 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3952 | 5.3952 | 5.3952 | 0.0 | 92.32 Neigh | 0.21795 | 0.21795 | 0.21795 | 0.0 | 3.73 Comm | 0.071909 | 0.071909 | 0.071909 | 0.0 | 1.23 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.01 Other | | 0.1583 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 34 Dangerous builds = 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 : 325168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325168 -8.1776582 -8.1776582 -9.7205568 0.94367747 -0.95008063 -29.155267 -8.1776582 0 325200 -8.1781902 -8.1781902 0.81154703 -2.2241793 -1.4854736 6.144294 -8.1781902 0 325300 -8.1782406 -8.1782406 -0.34889472 -0.67167353 -0.65385876 0.27884813 -8.1782406 0 325400 -8.1782411 -8.1782411 -0.0064971193 -0.039551156 -0.014041319 0.034101116 -8.1782411 0 325500 -8.1782411 -8.1782411 -0.0051887208 -0.017985527 0.0063277959 -0.0039084313 -8.1782411 0 325600 -8.1782411 -8.1782411 0.00037485408 0.00044850588 0.00044286899 0.00023318737 -8.1782411 0 325628 -8.1782411 -8.1782411 -1.8418732e-05 -3.2414105e-05 -3.0618873e-05 7.7767819e-06 -8.1782411 0 Loop time of 7.44739 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 = -8.17765817624 -8.17824109125 -8.17824109125 Force two-norm initial, final = 0.0802637 1.96881e-07 Force max component initial, final = 0.0784417 8.71547e-08 Final line search alpha, max atom move = 1 8.71547e-08 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7306 | 6.7306 | 6.7306 | 0.0 | 90.38 Neigh | 0.21332 | 0.21332 | 0.21332 | 0.0 | 2.86 Comm | 0.17431 | 0.17431 | 0.17431 | 0.0 | 2.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.328 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 52 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 : 325628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325628 -8.1833287 -8.1833287 -9.7211957 0.29138892 -0.69401813 -28.760958 -8.1833287 0 325700 -8.1838881 -8.1838881 -0.80647227 -0.72356822 -4.8327159 3.1368673 -8.1838881 0 325800 -8.1839019 -8.1839019 0.40716752 0.57312241 0.24921988 0.39916027 -8.1839019 0 325900 -8.1839021 -8.1839021 0.0070584264 0.05063368 -0.011221897 -0.018236504 -8.1839021 0 326000 -8.1839022 -8.1839022 -0.010310255 -0.023067815 0.0060030344 -0.013865984 -8.1839022 0 326100 -8.1839022 -8.1839022 0.0016418226 0.0063283117 0.0015817115 -0.0029845556 -8.1839022 0 326200 -8.1839022 -8.1839022 0.0032526418 0.0059928463 0.0022476749 0.0015174043 -8.1839022 0 326300 -8.1839022 -8.1839022 0.001813137 0.0019548652 0.001688349 0.0017961966 -8.1839022 0 326334 -8.1839022 -8.1839022 -4.0360186e-06 -8.9578343e-06 1.5793155e-06 -4.7295371e-06 -8.1839022 0 Loop time of 11.2758 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18332867383 -8.18390219965 -8.18390219965 Force two-norm initial, final = 0.079134 7.18302e-07 Force max component initial, final = 0.0773409 1.81987e-07 Final line search alpha, max atom move = 0.5 9.09933e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 93.58 Neigh | 0.076134 | 0.076134 | 0.076134 | 0.0 | 0.68 Comm | 0.13813 | 0.13813 | 0.13813 | 0.0 | 1.22 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.01 Other | | 0.5078 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326334 -8.188557 -8.188557 -8.82426 -0.62167292 -0.19022431 -25.660883 -8.188557 0 326400 -8.1889946 -8.1889946 -0.39486552 -0.72426639 -0.35949294 -0.10083724 -8.1889946 0 326500 -8.1890128 -8.1890128 -0.14780858 -0.23634115 -0.1535723 -0.053512288 -8.1890128 0 326600 -8.1890135 -8.1890135 0.014805262 0.019463737 0.047403311 -0.022451264 -8.1890135 0 326700 -8.189014 -8.189014 -0.011058554 -0.010467752 -0.010929717 -0.011778193 -8.189014 0 326800 -8.189014 -8.189014 0.011293782 0.014402599 0.0029862858 0.016492461 -8.189014 0 326868 -8.189014 -8.189014 -2.2463297e-05 0.00037377824 -0.0012639561 0.00082278798 -8.189014 0 Loop time of 8.61205 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1885570193 -8.18901400979 -8.18901400979 Force two-norm initial, final = 0.070614 4.31586e-06 Force max component initial, final = 0.0689705 3.3959e-06 Final line search alpha, max atom move = 1 3.3959e-06 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0751 | 8.0751 | 8.0751 | 0.0 | 93.77 Neigh | 0.1508 | 0.1508 | 0.1508 | 0.0 | 1.75 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 1.63 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.01 Other | | 0.2443 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 326868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326868 -8.1925375 -8.1925375 -6.6441444 -1.6094979 0.65746195 -18.980397 -8.1925375 0 326900 -8.1927717 -8.1927717 0.12600943 0.041601597 0.20583475 0.13059196 -8.1927717 0 327000 -8.1927782 -8.1927782 0.36256083 -0.027630198 0.58188781 0.53342489 -8.1927782 0 327100 -8.1927801 -8.1927801 0.089889139 0.038475722 0.12316067 0.10803102 -8.1927801 0 327200 -8.1927817 -8.1927817 0.12783893 0.096454082 0.043788125 0.24327459 -8.1927817 0 327300 -8.1927839 -8.1927839 0.014867503 0.018494701 0.027335363 -0.0012275535 -8.1927839 0 327400 -8.1927839 -8.1927839 0.0017445901 -0.0061640356 -0.00097119346 0.012368999 -8.1927839 0 327500 -8.1927839 -8.1927839 -0.0077266988 -0.0078927098 -0.0077374858 -0.0075499009 -8.1927839 0 327588 -8.1927839 -8.1927839 0.00067453308 0.00043469473 0.00077590364 0.00081300088 -8.1927839 0 Loop time of 11.4341 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19253745254 -8.19278393731 -8.19278393731 Force two-norm initial, final = 0.0524329 3.27302e-06 Force max component initial, final = 0.0509933 2.18438e-06 Final line search alpha, max atom move = 1 2.18438e-06 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 92.42 Neigh | 0.050468 | 0.050468 | 0.050468 | 0.0 | 0.44 Comm | 0.30468 | 0.30468 | 0.30468 | 0.0 | 2.66 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.022037 | 0.022037 | 0.022037 | 0.0 | 0.19 Other | | 0.4888 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 327588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327588 -8.1944418 -8.1944418 -3.1270928 -2.5563105 1.8706369 -8.6956047 -8.1944418 0 327600 -8.1944833 -8.1944833 0.5487155 0.43663647 -0.071654776 1.2811648 -8.1944833 0 327700 -8.1944904 -8.1944904 0.22399805 0.11449223 0.39978971 0.1577122 -8.1944904 0 327800 -8.1944915 -8.1944915 0.018077146 -0.052981081 0.13883954 -0.031627019 -8.1944915 0 327900 -8.1944918 -8.1944918 -0.1087584 -0.048292356 -0.031683514 -0.24629932 -8.1944918 0 328000 -8.1944923 -8.1944923 0.0022652222 0.0016770302 0.00081403361 0.0043046027 -8.1944923 0 328100 -8.1944923 -8.1944923 0.0070350785 0.0085261684 -0.0057525616 0.018331629 -8.1944923 0 328200 -8.1944923 -8.1944923 2.5773265e-05 2.0633894e-05 -3.5686798e-05 9.2372698e-05 -8.1944923 0 328294 -8.1944923 -8.1944923 -1.462969e-09 -5.0179906e-08 1.2991438e-08 3.2799561e-08 -8.1944923 0 Loop time of 11.1942 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19444178176 -8.19449227173 -8.19449227173 Force two-norm initial, final = 0.0254019 2.59927e-08 Force max component initial, final = 0.0233548 5.49591e-09 Final line search alpha, max atom move = 0.5 2.74796e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.436 | 10.436 | 10.436 | 0.0 | 93.22 Neigh | 0.0054493 | 0.0054493 | 0.0054493 | 0.0 | 0.05 Comm | 0.16554 | 0.16554 | 0.16554 | 0.0 | 1.48 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.20 Other | | 0.5653 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 8 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 : 328294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328294 -8.1938739 -8.1938739 1.0873617 -3.3134193 3.1490104 3.4264939 -8.1938739 0 328300 -8.1938798 -8.1938798 0.66435245 0.79063503 0.52807518 0.67434714 -8.1938798 0 328400 -8.193882 -8.193882 -0.070070189 -0.058507834 0.066145581 -0.21784831 -8.193882 0 328500 -8.1938821 -8.1938821 0.0099885642 0.0029989901 0.03760582 -0.010639117 -8.1938821 0 328600 -8.1938821 -8.1938821 0.016231104 0.019251187 0.019329633 0.010112491 -8.1938821 0 328700 -8.1938821 -8.1938821 -0.0015448583 -0.0012837573 0.0014586544 -0.0048094719 -8.1938821 0 328800 -8.1938821 -8.1938821 -9.8871462e-06 -2.8331559e-05 1.6727761e-05 -1.8057641e-05 -8.1938821 0 328841 -8.1938821 -8.1938821 -2.2113703e-05 2.5260216e-05 -5.7191976e-05 -3.4409349e-05 -8.1938821 0 Loop time of 8.65959 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19387389301 -8.19388209578 -8.19388209578 Force two-norm initial, final = 0.0154741 2.00838e-07 Force max component initial, final = 0.00920172 1.53579e-07 Final line search alpha, max atom move = 1 1.53579e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3311 | 8.3311 | 8.3311 | 0.0 | 96.21 Neigh | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.02 Comm | 0.061028 | 0.061028 | 0.061028 | 0.0 | 0.70 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.2647 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 328841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328841 -8.1912023 -8.1912023 4.8173302 -3.9482069 4.1239712 14.276226 -8.1912023 0 328900 -8.1913238 -8.1913238 0.22599052 0.8613064 0.41911664 -0.60245148 -8.1913238 0 329000 -8.1913262 -8.1913262 0.11335642 0.21641338 0.27028417 -0.14662829 -8.1913262 0 329100 -8.1913263 -8.1913263 0.059702748 0.074186323 0.069206583 0.035715338 -8.1913263 0 329200 -8.1913263 -8.1913263 0.0091492265 0.010619242 0.0039237563 0.012904681 -8.1913263 0 329300 -8.1913263 -8.1913263 0.00084509131 0.00050177887 0.0013568306 0.00067666451 -8.1913263 0 329400 -8.1913263 -8.1913263 1.235608e-05 1.3662495e-05 1.3310421e-05 1.0095322e-05 -8.1913263 0 329500 -8.1913263 -8.1913263 5.8000844e-06 1.3199458e-05 -1.2389789e-06 5.4397746e-06 -8.1913263 0 329552 -8.1913263 -8.1913263 1.9477094e-09 -5.5694956e-08 3.4980641e-07 -2.8826833e-07 -8.1913263 0 Loop time of 11.2566 on 1 procs for 711 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 = -8.19120233427 -8.19132631407 -8.19132631407 Force two-norm initial, final = 0.0421716 1.67735e-09 Force max component initial, final = 0.03834 9.39515e-10 Final line search alpha, max atom move = 0.5 4.69758e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.727 | 10.727 | 10.727 | 0.0 | 95.29 Neigh | 0.063638 | 0.063638 | 0.063638 | 0.0 | 0.57 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.96 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.18 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.01 Other | | 0.3359 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 329552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329552 -8.1872967 -8.1872967 7.4045809 -4.0493577 4.5763714 21.686729 -8.1872967 0 329600 -8.1875625 -8.1875625 -0.097685656 -0.30521816 0.5879093 -0.57574811 -8.1875625 0 329700 -8.1875683 -8.1875683 0.0038004443 -0.036902694 0.10103497 -0.052730941 -8.1875683 0 329800 -8.1875684 -8.1875684 -0.064249597 -0.057491077 0.043615228 -0.17887294 -8.1875684 0 329900 -8.1875687 -8.1875687 0.019702573 0.025548467 -0.021647775 0.055207027 -8.1875687 0 330000 -8.1875688 -8.1875688 -0.01694894 -0.0027789583 -0.046651067 -0.0014167955 -8.1875688 0 330100 -8.1875688 -8.1875688 0.0013946781 0.011981466 -0.0033989095 -0.0043985225 -8.1875688 0 330200 -8.1875688 -8.1875688 0.0067115165 -0.0066701537 0.020480185 0.0063245185 -8.1875688 0 330300 -8.1875688 -8.1875688 0.00036527136 0.0011189871 0.00091875943 -0.00094193245 -8.1875688 0 330400 -8.1875688 -8.1875688 -3.5991713e-05 -3.8448933e-05 -4.8428261e-05 -2.1097945e-05 -8.1875688 0 330404 -8.1875688 -8.1875688 -2.5089959e-05 -1.168241e-06 -3.2370135e-06 -7.0864621e-05 -8.1875688 0 Loop time of 13.5396 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 = -8.18729673341 -8.18756881582 -8.18756881582 Force two-norm initial, final = 0.0618856 1.91754e-07 Force max component initial, final = 0.0582529 1.90337e-07 Final line search alpha, max atom move = 1 1.90337e-07 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.057 | 13.057 | 13.057 | 0.0 | 96.43 Neigh | 0.0079083 | 0.0079083 | 0.0079083 | 0.0 | 0.06 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.84 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.01 Other | | 0.3594 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 330404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330404 -8.1842948 -8.1842948 6.1684507 1.307523 -0.5202241 17.718053 -8.1842948 0 330500 -8.184476 -8.184476 -0.030411532 0.035618897 -0.030176128 -0.096677363 -8.184476 0 330600 -8.1844766 -8.1844766 0.021882805 0.013823621 0.0071725315 0.044652262 -8.1844766 0 330700 -8.1844766 -8.1844766 -0.05306827 -0.074101177 -0.067445335 -0.017658299 -8.1844766 0 330800 -8.1844767 -8.1844767 0.0081825758 -0.010798407 0.0098653425 0.025480792 -8.1844767 0 330900 -8.1844767 -8.1844767 -0.0012302191 -0.0084047652 -0.0085230778 0.013237186 -8.1844767 0 331000 -8.1844767 -8.1844767 0.0017413004 0.010133581 -0.00069490128 -0.0042147782 -8.1844767 0 331100 -8.1844767 -8.1844767 -0.0018970992 0.00047115678 -0.0025937003 -0.0035687542 -8.1844767 0 331200 -8.1844767 -8.1844767 0.00038972055 0.0028244012 0.001323706 -0.0029789456 -8.1844767 0 331300 -8.1844767 -8.1844767 6.4897067e-06 1.8888072e-05 1.6234245e-05 -1.5653196e-05 -8.1844767 0 331311 -8.1844767 -8.1844767 -9.8338601e-06 -1.2445209e-06 6.6841523e-06 -3.4941212e-05 -8.1844767 0 Loop time of 14.4283 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 = -8.18429477069 -8.18447665974 -8.18447665974 Force two-norm initial, final = 0.0488986 9.61067e-08 Force max component initial, final = 0.0476069 9.38804e-08 Final line search alpha, max atom move = 1 9.38804e-08 Iterations, force evaluations = 907 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.611 | 13.611 | 13.611 | 0.0 | 94.34 Neigh | 0.023028 | 0.023028 | 0.023028 | 0.0 | 0.16 Comm | 0.16953 | 0.16953 | 0.16953 | 0.0 | 1.17 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.01 Other | | 0.6219 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 331311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331311 -8.179632 -8.179632 9.1089151 -3.3776717 3.8681815 26.836235 -8.179632 0 331400 -8.1800255 -8.1800255 -0.20201154 -0.31133086 -0.086986091 -0.20771767 -8.1800255 0 331500 -8.1800275 -8.1800275 -0.15277574 -0.10148941 -0.26238334 -0.09445447 -8.1800275 0 331600 -8.180028 -8.180028 -0.096446195 -0.069602417 -0.083643549 -0.13609262 -8.180028 0 331700 -8.1800291 -8.1800291 0.073919121 0.035428015 0.098199709 0.088129638 -8.1800291 0 331800 -8.1800291 -8.1800291 -0.0028997711 0.0031806009 -0.0040010577 -0.0078788566 -8.1800291 0 331900 -8.1800291 -8.1800291 2.5025093e-05 -0.00016215406 8.4503191e-05 0.00015272615 -8.1800291 0 332000 -8.1800291 -8.1800291 1.8342679e-05 0.00010674463 2.4716597e-05 -7.6433195e-05 -8.1800291 0 332021 -8.1800291 -8.1800291 -9.3747513e-08 2.7873861e-06 2.8031818e-06 -5.8718104e-06 -8.1800291 0 Loop time of 11.3534 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17963199154 -8.18002914135 -8.18002914135 Force two-norm initial, final = 0.0750978 3.85463e-08 Force max component initial, final = 0.0721255 1.57803e-08 Final line search alpha, max atom move = 0.5 7.89015e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 93.35 Neigh | 0.15467 | 0.15467 | 0.15467 | 0.0 | 1.36 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 1.29 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 0.4521 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 332021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332021 -8.1754334 -8.1754334 8.7443392 -3.2095332 3.4885151 25.954036 -8.1754334 0 332100 -8.1757977 -8.1757977 -0.025580719 -0.043049678 -0.010242512 -0.023449967 -8.1757977 0 332200 -8.1758007 -8.1758007 0.035948616 -0.089343198 0.074412115 0.12277693 -8.1758007 0 332300 -8.1758008 -8.1758008 0.00030403632 -0.00041687329 -0.010441058 0.01177004 -8.1758008 0 332400 -8.1758008 -8.1758008 -0.0030069067 -0.0036549063 -0.0011581605 -0.0042076534 -8.1758008 0 332444 -8.1758008 -8.1758008 0.00085220046 0.00085706064 0.00037096006 0.0013285807 -8.1758008 0 Loop time of 6.75659 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17543340061 -8.17580078118 -8.17580078118 Force two-norm initial, final = 0.0725104 4.43946e-06 Force max component initial, final = 0.0697813 3.57195e-06 Final line search alpha, max atom move = 1 3.57195e-06 Iterations, force evaluations = 423 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3275 | 6.3275 | 6.3275 | 0.0 | 93.65 Neigh | 0.031459 | 0.031459 | 0.031459 | 0.0 | 0.47 Comm | 0.016957 | 0.016957 | 0.016957 | 0.0 | 0.25 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.01 Other | | 0.3797 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 332444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332444 -8.1717688 -8.1717688 7.7792346 -2.843303 2.9397921 23.241215 -8.1717688 0 332500 -8.1720486 -8.1720486 -0.064221983 -0.2841994 -0.43349138 0.52502483 -8.1720486 0 332600 -8.1720627 -8.1720627 0.084711535 0.080903014 0.042478876 0.13075271 -8.1720627 0 332700 -8.1720628 -8.1720628 -0.076628464 -0.052895576 -0.046185713 -0.1308041 -8.1720628 0 332800 -8.1720629 -8.1720629 -0.0083811439 0.04969519 0.054282439 -0.12912106 -8.1720629 0 332900 -8.1720629 -8.1720629 0.0058861166 0.011965459 0.0020629057 0.0036299852 -8.1720629 0 333000 -8.1720629 -8.1720629 -2.6743871e-05 -0.00013491153 0.00021525004 -0.00016057013 -8.1720629 0 333100 -8.1720629 -8.1720629 -2.6789065e-05 -3.5408841e-06 -3.3946716e-05 -4.2879596e-05 -8.1720629 0 333165 -8.1720629 -8.1720629 7.350611e-08 -7.8627717e-06 6.2782278e-06 1.8050622e-06 -8.1720629 0 Loop time of 11.5089 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17176877549 -8.17206290089 -8.17206290089 Force two-norm initial, final = 0.0648519 3.28986e-08 Force max component initial, final = 0.0625114 2.11573e-08 Final line search alpha, max atom move = 0.5 1.05786e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 93.65 Neigh | 0.032932 | 0.032932 | 0.032932 | 0.0 | 0.29 Comm | 0.18796 | 0.18796 | 0.18796 | 0.0 | 1.63 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.01 Other | | 0.5082 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 333165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333165 -8.1687397 -8.1687397 6.4153983 -2.4594575 2.3430344 19.362618 -8.1687397 0 333200 -8.1689315 -8.1689315 0.32611566 1.6511005 -0.64908869 -0.023664796 -8.1689315 0 333300 -8.168944 -8.168944 -0.047137753 0.317941 -0.09821457 -0.36113969 -8.168944 0 333400 -8.1689465 -8.1689465 0.070517811 0.1319995 0.07335815 0.0061957797 -8.1689465 0 333500 -8.1689467 -8.1689467 -0.014320787 0.024849482 -0.052616545 -0.015195297 -8.1689467 0 333600 -8.1689467 -8.1689467 0.00029760651 0.0025791215 0.0017521746 -0.0034384766 -8.1689467 0 333700 -8.1689467 -8.1689467 -0.0017178919 -0.0016181349 -0.0014632438 -0.002072297 -8.1689467 0 333758 -8.1689467 -8.1689467 0.00011964911 9.3502525e-05 0.00013965158 0.00012579323 -8.1689467 0 Loop time of 9.50972 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16873972712 -8.168946712 -8.168946712 Force two-norm initial, final = 0.0540347 5.85493e-07 Force max component initial, final = 0.0520976 3.75851e-07 Final line search alpha, max atom move = 1 3.75851e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8574 | 8.8574 | 8.8574 | 0.0 | 93.14 Neigh | 0.088676 | 0.088676 | 0.088676 | 0.0 | 0.93 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 1.62 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.01 Other | | 0.408 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 333758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333758 -8.1663793 -8.1663793 5.0013175 -1.947798 1.7873955 15.164355 -8.1663793 0 333800 -8.1665035 -8.1665035 -0.86676374 -0.57644585 -0.74053752 -1.2833079 -8.1665035 0 333900 -8.166508 -8.166508 0.019824351 0.032895604 0.033321729 -0.0067442811 -8.166508 0 334000 -8.166508 -8.166508 -0.053251941 -0.052342693 -0.042599204 -0.064813927 -8.166508 0 334100 -8.166508 -8.166508 0.00030280327 -0.00014001461 0.00014191222 0.00090651221 -8.166508 0 334113 -8.166508 -8.166508 -3.9551054e-06 2.112284e-06 -8.0060396e-06 -5.9715607e-06 -8.166508 0 Loop time of 5.70427 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16637930743 -8.16650799679 -8.16650799679 Force two-norm initial, final = 0.0423139 5.35912e-07 Force max component initial, final = 0.0408139 9.86202e-08 Final line search alpha, max atom move = 0.5 4.93101e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3337 | 5.3337 | 5.3337 | 0.0 | 93.50 Neigh | 0.024589 | 0.024589 | 0.024589 | 0.0 | 0.43 Comm | 0.091669 | 0.091669 | 0.091669 | 0.0 | 1.61 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.01 Other | | 0.2534 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 12 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 : 334113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334113 -8.1646974 -8.1646974 3.5436071 -1.4342131 1.2277895 10.837245 -8.1646974 0 334200 -8.1647637 -8.1647637 0.021575226 -0.15225304 -0.10888707 0.32586579 -8.1647637 0 334300 -8.164764 -8.164764 0.053187772 0.10368926 -0.069505106 0.12537916 -8.164764 0 334400 -8.164764 -8.164764 0.0058802728 0.016518067 0.018404762 -0.017282011 -8.164764 0 334500 -8.164764 -8.164764 0.0048124514 -0.0057352249 0.030264313 -0.010091734 -8.164764 0 334600 -8.164764 -8.164764 -0.00048948176 -0.00044612985 -0.00023068123 -0.00079163422 -8.164764 0 334700 -8.164764 -8.164764 -2.6748241e-05 -9.1873702e-05 -2.183147e-05 3.3460449e-05 -8.164764 0 334800 -8.164764 -8.164764 1.0381026e-06 1.0483835e-06 5.5059534e-07 1.515329e-06 -8.164764 0 334846 -8.164764 -8.164764 -8.4318496e-08 -8.2706786e-08 6.0506537e-08 -2.3075524e-07 -8.164764 0 Loop time of 11.5892 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 = -8.16469737095 -8.16476404191 -8.16476404191 Force two-norm initial, final = 0.0302395 7.4935e-10 Force max component initial, final = 0.0291748 6.21209e-10 Final line search alpha, max atom move = 1 6.21209e-10 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 90.81 Neigh | 0.025836 | 0.025836 | 0.025836 | 0.0 | 0.22 Comm | 0.1464 | 0.1464 | 0.1464 | 0.0 | 1.26 Output | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.18 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.19 Other | | 0.8496 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 334846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334846 -8.1636887 -8.1636887 2.1213416 -0.87254749 0.72298852 6.5135836 -8.1636887 0 334900 -8.1637114 -8.1637114 0.015602159 -0.046696284 -0.026127839 0.1196306 -8.1637114 0 335000 -8.1637128 -8.1637128 -0.13000568 -0.07070518 -0.29179695 -0.027514909 -8.1637128 0 335100 -8.163713 -8.163713 0.04945984 0.12247243 0.071645353 -0.045738265 -8.163713 0 335200 -8.1637132 -8.1637132 0.0079188055 0.0052404739 0.010483598 0.0080323441 -8.1637132 0 335300 -8.1637132 -8.1637132 0.013248203 -0.0055590673 0.034639624 0.010664052 -8.1637132 0 335400 -8.1637132 -8.1637132 0.0034568782 -0.0032443611 0.0073026476 0.0063123483 -8.1637132 0 335500 -8.1637132 -8.1637132 -0.0021203605 -0.0082439155 0.003893343 -0.0020105089 -8.1637132 0 335600 -8.1637132 -8.1637132 0.00012900295 0.00010292611 0.00020695652 7.7126233e-05 -8.1637132 0 335660 -8.1637132 -8.1637132 0.00019040947 -0.00018583396 0.00024398944 0.00051307291 -8.1637132 0 Loop time of 12.8627 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 = -8.16368870298 -8.16371321886 -8.16371321886 Force two-norm initial, final = 0.0181755 1.61528e-06 Force max component initial, final = 0.0175382 1.38147e-06 Final line search alpha, max atom move = 1 1.38147e-06 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 91.77 Neigh | 0.040673 | 0.040673 | 0.040673 | 0.0 | 0.32 Comm | 0.31631 | 0.31631 | 0.31631 | 0.0 | 2.46 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.01 Other | | 0.7002 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 335660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335660 -8.1633492 -8.1633492 0.73553291 -0.30329309 0.25042878 2.259463 -8.1633492 0 335700 -8.1633521 -8.1633521 0.017357752 0.016007093 0.0058886396 0.030177523 -8.1633521 0 335800 -8.1633523 -8.1633523 0.020866594 -0.010485475 0.052189863 0.020895395 -8.1633523 0 335900 -8.1633523 -8.1633523 0.00053314322 0.0007532609 -2.1536077e-05 0.00086770484 -8.1633523 0 336000 -8.1633523 -8.1633523 0.0014531448 0.00098812664 0.0030367526 0.00033455507 -8.1633523 0 336049 -8.1633523 -8.1633523 -2.0696996e-06 2.783505e-05 -2.1854288e-05 -1.2189861e-05 -8.1633523 0 Loop time of 6.1369 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 = -8.16334923941 -8.16335227102 -8.16335227102 Force two-norm initial, final = 0.00630704 6.04756e-07 Force max component initial, final = 0.00608439 1.30728e-07 Final line search alpha, max atom move = 1 1.30728e-07 Iterations, force evaluations = 389 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8384 | 5.8384 | 5.8384 | 0.0 | 95.14 Neigh | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.35 Comm | 0.051913 | 0.051913 | 0.051913 | 0.0 | 0.85 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.2238 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 336049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336049 -8.1636762 -8.1636762 -0.66403953 0.19198352 -0.20582355 -1.9782786 -8.1636762 0 336100 -8.1636784 -8.1636784 0.013875631 0.0098523373 0.034466008 -0.0026914517 -8.1636784 0 336200 -8.1636784 -8.1636784 0.00075993803 0.00041436271 -0.00020887755 0.0020743289 -8.1636784 0 336300 -8.1636784 -8.1636784 1.6258769e-05 -2.407893e-06 1.8332355e-05 3.2851846e-05 -8.1636784 0 336313 -8.1636784 -8.1636784 2.8886652e-06 4.4369821e-06 -3.9301687e-06 8.1591821e-06 -8.1636784 0 Loop time of 4.18106 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16367624938 -8.16367844377 -8.16367844377 Force two-norm initial, final = 0.00548336 3.65417e-08 Force max component initial, final = 0.00532741 2.19723e-08 Final line search alpha, max atom move = 0.5 1.09861e-08 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7856 | 3.7856 | 3.7856 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071065 | 0.071065 | 0.071065 | 0.0 | 1.70 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Other | | 0.3237 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 336313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336313 -8.164668 -8.164668 -2.0077625 0.68626439 -0.64972629 -6.0598257 -8.164668 0 336400 -8.164689 -8.164689 -0.14890566 -0.079503114 -0.14338513 -0.22382875 -8.164689 0 336500 -8.1646896 -8.1646896 -0.023675628 -0.015514913 -0.0333197 -0.022192271 -8.1646896 0 336600 -8.1646896 -8.1646896 -0.011342114 0.0014255635 -0.0055689783 -0.029882928 -8.1646896 0 336700 -8.1646896 -8.1646896 -0.0047755402 -0.0066862189 -0.0045426035 -0.0030977981 -8.1646896 0 336800 -8.1646896 -8.1646896 -0.00041638228 -0.00093437133 0.00073232975 -0.0010471053 -8.1646896 0 336900 -8.1646896 -8.1646896 -0.00015746321 -0.00056104978 0.00086546388 -0.00077680373 -8.1646896 0 336993 -8.1646896 -8.1646896 -5.2756668e-05 2.7197166e-05 -3.2474766e-05 -0.00015299241 -8.1646896 0 Loop time of 10.7596 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16466799083 -8.16468963936 -8.16468963936 Force two-norm initial, final = 0.0168455 4.51068e-07 Force max component initial, final = 0.0163183 4.11988e-07 Final line search alpha, max atom move = 1 4.11988e-07 Iterations, force evaluations = 680 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8324 | 9.8324 | 9.8324 | 0.0 | 91.38 Neigh | 0.023125 | 0.023125 | 0.023125 | 0.0 | 0.21 Comm | 0.19706 | 0.19706 | 0.19706 | 0.0 | 1.83 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.7053 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 336993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336993 -8.1663299 -8.1663299 -3.281403 1.1910581 -1.0884939 -9.9467734 -8.1663299 0 337000 -8.1663702 -8.1663702 -0.33597646 -0.63129494 -0.85587797 0.47924354 -8.1663702 0 337100 -8.16639 -8.16639 -0.0055831278 -0.010351704 -0.035599303 0.029201624 -8.16639 0 337200 -8.16639 -8.16639 0.0014677018 0.0021079468 0.0022723746 2.2784031e-05 -8.16639 0 337300 -8.16639 -8.16639 2.5861351e-05 5.5484837e-05 -5.6828872e-05 7.8928087e-05 -8.16639 0 337338 -8.16639 -8.16639 5.4913514e-05 4.4591101e-05 2.8596467e-05 9.1552974e-05 -8.16639 0 Loop time of 5.52035 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 = -8.16632993456 -8.16639004272 -8.16639004272 Force two-norm initial, final = 0.0276862 3.29325e-07 Force max component initial, final = 0.0267825 2.46515e-07 Final line search alpha, max atom move = 1 2.46515e-07 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9035 | 4.9035 | 4.9035 | 0.0 | 88.83 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 0.50 Comm | 0.095362 | 0.095362 | 0.095362 | 0.0 | 1.73 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.01 Other | | 0.4931 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 337338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337338 -8.1686668 -8.1686668 -4.5515632 1.5971332 -1.5751562 -13.676667 -8.1686668 0 337400 -8.1687803 -8.1687803 -0.39442802 -0.37690994 -0.21359817 -0.59277595 -8.1687803 0 337500 -8.168783 -8.168783 -0.018252218 -0.010217983 -0.0051288906 -0.039409781 -8.168783 0 337600 -8.1687831 -8.1687831 -0.00016102885 0.058966991 -0.032575634 -0.026874444 -8.1687831 0 337700 -8.1687831 -8.1687831 -0.0098575505 -0.0095904735 -0.0077172501 -0.012264928 -8.1687831 0 337774 -8.1687831 -8.1687831 -0.00021114687 -0.0012021067 0.00025894804 0.00030971806 -8.1687831 0 Loop time of 6.96192 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16866684557 -8.1687830734 -8.1687830734 Force two-norm initial, final = 0.0380835 3.47781e-06 Force max component initial, final = 0.0368191 3.23534e-06 Final line search alpha, max atom move = 1 3.23534e-06 Iterations, force evaluations = 436 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4541 | 6.4541 | 6.4541 | 0.0 | 92.71 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 0.63 Comm | 0.15573 | 0.15573 | 0.15573 | 0.0 | 2.24 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.01 Other | | 0.3072 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 337774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337774 -8.1716699 -8.1716699 -5.7130034 2.0234636 -2.0349454 -17.127529 -8.1716699 0 337800 -8.1718391 -8.1718391 0.049140856 -0.054291691 -1.4235187 1.625233 -8.1718391 0 337900 -8.1718556 -8.1718556 -0.21763303 -0.073597066 -0.18794768 -0.39135434 -8.1718556 0 338000 -8.1718558 -8.1718558 0.082118583 0.12351375 0.095874588 0.026967407 -8.1718558 0 338100 -8.1718558 -8.1718558 0.0016566846 -0.013486243 -0.0060801057 0.024536403 -8.1718558 0 338200 -8.1718558 -8.1718558 0.0030850419 0.0040370228 0.0038586055 0.0013594975 -8.1718558 0 338300 -8.1718558 -8.1718558 0.0011849053 0.00061811046 0.00065309518 0.0022835102 -8.1718558 0 338330 -8.1718558 -8.1718558 -0.00028640249 -0.00069939355 -0.00067844202 0.0005186281 -8.1718558 0 Loop time of 8.86768 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1716699125 -8.17185584515 -8.17185584515 Force two-norm initial, final = 0.0477204 3.20585e-06 Force max component initial, final = 0.0460982 1.88175e-06 Final line search alpha, max atom move = 1 1.88175e-06 Iterations, force evaluations = 556 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0065 | 8.0065 | 8.0065 | 0.0 | 90.29 Neigh | 0.010511 | 0.010511 | 0.010511 | 0.0 | 0.12 Comm | 0.17318 | 0.17318 | 0.17318 | 0.0 | 1.95 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.24 Other | | 0.6557 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 15 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 : 338330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338330 -8.1752951 -8.1752951 -6.72191 2.4000522 -2.4849194 -20.080863 -8.1752951 0 338400 -8.175552 -8.175552 0.56740783 1.2117095 1.8370319 -1.3465179 -8.175552 0 338500 -8.1755556 -8.1755556 -0.20582893 -0.29576535 -0.26106208 -0.060659346 -8.1755556 0 338600 -8.1755558 -8.1755558 0.014141814 -0.057268588 0.0098536216 0.08984041 -8.1755558 0 338700 -8.175556 -8.175556 -0.040709652 0.054772371 -0.11328103 -0.063620293 -8.175556 0 338800 -8.1755561 -8.1755561 -0.017471276 -0.010947189 -0.022393926 -0.019072714 -8.1755561 0 338900 -8.1755561 -8.1755561 -0.0020688057 0.0016860922 -0.0030701293 -0.0048223798 -8.1755561 0 339000 -8.1755561 -8.1755561 -0.00043655209 -0.00021846373 -0.00071670254 -0.00037449001 -8.1755561 0 339039 -8.1755561 -8.1755561 1.3548122e-07 -1.0389306e-05 1.0218866e-05 5.7688391e-07 -8.1755561 0 Loop time of 11.3162 on 1 procs for 709 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 = -8.1752950857 -8.1755560764 -8.1755560764 Force two-norm initial, final = 0.0559931 1.29701e-07 Force max component initial, final = 0.0540309 2.79426e-08 Final line search alpha, max atom move = 0.5 1.39713e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 94.21 Neigh | 0.058621 | 0.058621 | 0.058621 | 0.0 | 0.52 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.93 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 0.489 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 26 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 : 339039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339039 -8.1794313 -8.1794313 -7.4879742 2.6805344 -2.914151 -22.230306 -8.1794313 0 339100 -8.1797439 -8.1797439 0.92591654 0.81391719 0.66637298 1.2974595 -8.1797439 0 339200 -8.1797538 -8.1797538 0.37994009 0.30924572 0.48069083 0.34988372 -8.1797538 0 339300 -8.1797562 -8.1797562 0.011829531 0.069760407 0.28744171 -0.32171352 -8.1797562 0 339400 -8.1797574 -8.1797574 0.0026229488 0.0042627794 0.0013378767 0.0022681902 -8.1797574 0 339500 -8.1797576 -8.1797576 0.0014976128 0.00045686024 0.0011894106 0.0028465676 -8.1797576 0 339600 -8.1797576 -8.1797576 0.0002919359 0.00092095219 0.00070174398 -0.00074688848 -8.1797576 0 339700 -8.1797576 -8.1797576 -0.00022721951 -0.00022981724 -0.00017076296 -0.00028107832 -8.1797576 0 339800 -8.1797576 -8.1797576 9.6828958e-06 1.6057615e-05 5.9485675e-05 -4.6494603e-05 -8.1797576 0 339900 -8.1797576 -8.1797576 1.0010011e-05 -2.0642803e-05 3.1956516e-05 1.8716318e-05 -8.1797576 0 340000 -8.1797576 -8.1797576 -9.6348734e-07 2.6023578e-07 -2.0651717e-06 -1.0855261e-06 -8.1797576 0 340086 -8.1797576 -8.1797576 9.2911883e-08 3.5040442e-07 -1.6329492e-08 -5.5339281e-08 -8.1797576 0 Loop time of 16.643 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 = -8.17943130807 -8.17975761525 -8.17975761525 Force two-norm initial, final = 0.0620543 9.58386e-10 Force max component initial, final = 0.0597936 9.42048e-10 Final line search alpha, max atom move = 1 9.42048e-10 Iterations, force evaluations = 1047 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 94.68 Neigh | 0.051673 | 0.051673 | 0.051673 | 0.0 | 0.31 Comm | 0.21557 | 0.21557 | 0.21557 | 0.0 | 1.30 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 0.01 Other | | 0.6158 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 340086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340086 -8.1838473 -8.1838473 -7.818038 2.8226821 -3.2295778 -23.047218 -8.1838473 0 340100 -8.1841432 -8.1841432 4.547288 5.713138 9.5435912 -1.6148653 -8.1841432 0 340200 -8.1842025 -8.1842025 0.46476043 0.89148689 0.55597556 -0.05318116 -8.1842025 0 340300 -8.184204 -8.184204 -0.012223923 -0.014552666 -0.022861536 0.00074243361 -8.184204 0 340400 -8.1842041 -8.1842041 -0.029426655 -0.034882743 -0.031541948 -0.021855274 -8.1842041 0 340500 -8.1842041 -8.1842041 0.0012358473 -0.0023335807 0.0049773167 0.0010638059 -8.1842041 0 340600 -8.1842041 -8.1842041 -0.00070162713 -0.0036168722 0.0027178063 -0.0012058154 -8.1842041 0 340700 -8.1842041 -8.1842041 -0.00082770877 0.00028251556 0.00013998062 -0.0029056225 -8.1842041 0 340800 -8.1842041 -8.1842041 0.0026553884 0.0022029261 0.0044061087 0.0013571305 -8.1842041 0 340819 -8.1842041 -8.1842041 -0.00032674451 0.00027121329 -0.0010765817 -0.00017486509 -8.1842041 0 Loop time of 11.6518 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 = -8.18384731289 -8.1842040745 -8.1842040745 Force two-norm initial, final = 0.0644294 3.09623e-06 Force max component initial, final = 0.0619675 2.89372e-06 Final line search alpha, max atom move = 1 2.89372e-06 Iterations, force evaluations = 733 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 94.05 Neigh | 0.03373 | 0.03373 | 0.03373 | 0.0 | 0.29 Comm | 0.26513 | 0.26513 | 0.26513 | 0.0 | 2.28 Output | 0.01661 | 0.01661 | 0.01661 | 0.0 | 0.14 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.01 Other | | 0.3765 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 340819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340819 -8.1881285 -8.1881285 -7.3781468 2.9532046 -3.3676109 -21.720034 -8.1881285 0 340900 -8.1884461 -8.1884461 0.22480703 0.26370079 0.20849401 0.20222627 -8.1884461 0 341000 -8.1884477 -8.1884477 0.0021048337 0.08122726 -0.045707567 -0.029205192 -8.1884477 0 341100 -8.1884483 -8.1884483 -0.1164022 -0.18599877 -0.015328766 -0.14787906 -8.1884483 0 341200 -8.1884488 -8.1884488 0.082364915 0.076673475 0.10122183 0.069199437 -8.1884488 0 341300 -8.1884489 -8.1884489 -0.0039057494 -0.0057879922 -0.0012533726 -0.0046758833 -8.1884489 0 341400 -8.1884489 -8.1884489 -0.00022905841 -0.00070422408 -0.00019948328 0.00021653214 -8.1884489 0 341500 -8.1884489 -8.1884489 -2.380385e-07 -1.4187222e-06 2.1470256e-07 4.8990413e-07 -8.1884489 0 341511 -8.1884489 -8.1884489 2.5778015e-06 1.6056839e-06 6.2141952e-07 5.5063011e-06 -8.1884489 0 Loop time of 11.071 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18812845694 -8.18844885972 -8.18844885972 Force two-norm initial, final = 0.0609495 1.5855e-08 Force max component initial, final = 0.0583766 1.48002e-08 Final line search alpha, max atom move = 1 1.48002e-08 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 93.84 Neigh | 0.11417 | 0.11417 | 0.11417 | 0.0 | 1.03 Comm | 0.18191 | 0.18191 | 0.18191 | 0.0 | 1.64 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.01 Other | | 0.3842 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 341511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341511 -8.191624 -8.191624 -5.8866943 2.9236075 -3.2444725 -17.339218 -8.191624 0 341600 -8.1918267 -8.1918267 -0.22113855 -0.65625365 0.27283874 -0.28000073 -8.1918267 0 341700 -8.1918278 -8.1918278 -0.0098224135 -0.14104999 0.11468204 -0.0030992933 -8.1918278 0 341800 -8.1918281 -8.1918281 0.0044337548 -0.053916943 0.072882496 -0.0056642884 -8.1918281 0 341900 -8.1918281 -8.1918281 -0.00031154491 0.0071894238 -0.012069626 0.0039455676 -8.1918281 0 341998 -8.1918281 -8.1918281 -0.00032321729 -0.00061852065 -3.7190093e-06 -0.00034741221 -8.1918281 0 Loop time of 7.80511 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1916239712 -8.19182810989 -8.19182810989 Force two-norm initial, final = 0.0491263 2.11799e-06 Force max component initial, final = 0.046586 1.66109e-06 Final line search alpha, max atom move = 1 1.66109e-06 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3885 | 7.3885 | 7.3885 | 0.0 | 94.66 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 1.60 Comm | 0.076397 | 0.076397 | 0.076397 | 0.0 | 0.98 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.01 Other | | 0.2144 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 16 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 : 341998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341998 -8.1935073 -8.1935073 -3.1002494 2.5822237 -2.7217038 -9.1612682 -8.1935073 0 342000 -8.1935106 -8.1935106 -0.99703501 -1.3917954 -1.2924042 -0.3069054 -8.1935106 0 342100 -8.1935636 -8.1935636 -0.0084619706 -0.02787572 0.060272327 -0.057782519 -8.1935636 0 342200 -8.1935637 -8.1935637 0.0036018121 0.02333746 -0.0048367012 -0.0076953222 -8.1935637 0 342300 -8.1935637 -8.1935637 0.00040312007 0.00051119734 0.0004624946 0.00023566826 -8.1935637 0 342353 -8.1935637 -8.1935637 -3.1395562e-08 -6.3131003e-06 4.0050882e-06 2.2138255e-06 -8.1935637 0 Loop time of 5.70069 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19350734513 -8.19356367675 -8.19356367675 Force two-norm initial, final = 0.0271483 1.02833e-07 Force max component initial, final = 0.0246074 2.92586e-08 Final line search alpha, max atom move = 0.5 1.46293e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.348 | 5.348 | 5.348 | 0.0 | 93.81 Neigh | 0.068123 | 0.068123 | 0.068123 | 0.0 | 1.19 Comm | 0.050711 | 0.050711 | 0.050711 | 0.0 | 0.89 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.01 Other | | 0.2329 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 342353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342353 -8.1930734 -8.1930734 0.94138015 2.1316923 -1.7622871 2.4547352 -8.1930734 0 342400 -8.1930773 -8.1930773 0.011661929 0.0059664976 0.017011761 0.012007529 -8.1930773 0 342500 -8.1930774 -8.1930774 0.0072246872 -0.0039495107 0.017896125 0.0077274476 -8.1930774 0 342600 -8.1930774 -8.1930774 0.00037351066 0.00066376706 0.00016685673 0.00028990818 -8.1930774 0 342647 -8.1930774 -8.1930774 -2.1737971e-05 -4.4393402e-05 1.0649986e-05 -3.1470497e-05 -8.1930774 0 Loop time of 4.69161 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19307343699 -8.1930773938 -8.1930773938 Force two-norm initial, final = 0.0100372 2.07656e-07 Force max component initial, final = 0.00659259 1.19225e-07 Final line search alpha, max atom move = 1 1.19225e-07 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3753 | 4.3753 | 4.3753 | 0.0 | 93.26 Neigh | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.03 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 2.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.45 Other | | 0.1726 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 342647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342647 -8.190215 -8.190215 5.3347523 1.4089995 -0.57798511 15.173242 -8.190215 0 342700 -8.1903481 -8.1903481 0.22313137 0.29136011 1.5346189 -1.156585 -8.1903481 0 342800 -8.1903518 -8.1903518 -0.023842557 -0.073052514 0.050439323 -0.048914479 -8.1903518 0 342900 -8.1903518 -8.1903518 -0.0020823847 -0.0041479523 -5.4295948e-05 -0.002044906 -8.1903518 0 343000 -8.1903518 -8.1903518 -0.00011030261 -0.00014932442 0.0020676338 -0.0022492173 -8.1903518 0 343017 -8.1903518 -8.1903518 3.1354102e-05 4.4107116e-05 1.8903597e-05 3.1051593e-05 -8.1903518 0 Loop time of 5.94172 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19021500724 -8.19035183969 -8.19035183969 Force two-norm initial, final = 0.0419449 4.33924e-07 Force max component initial, final = 0.0407518 1.18492e-07 Final line search alpha, max atom move = 0.5 5.9246e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4813 | 5.4813 | 5.4813 | 0.0 | 92.25 Neigh | 0.050591 | 0.050591 | 0.050591 | 0.0 | 0.85 Comm | 0.14959 | 0.14959 | 0.14959 | 0.0 | 2.52 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.017083 | 0.017083 | 0.017083 | 0.0 | 0.29 Other | | 0.243 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 343017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343017 -8.1855732 -8.1855732 8.9238149 0.49590204 0.50300287 25.77254 -8.1855732 0 343100 -8.1859439 -8.1859439 0.86206689 1.6927839 0.28170748 0.61170934 -8.1859439 0 343200 -8.1859481 -8.1859481 -0.13734102 -0.15389999 -0.15497647 -0.10314659 -8.1859481 0 343300 -8.1859482 -8.1859482 -0.0015865833 0.00081202723 -0.0045666393 -0.0010051379 -8.1859482 0 343400 -8.1859482 -8.1859482 0.00074840836 0.0012941021 0.00058666817 0.00036445477 -8.1859482 0 343500 -8.1859482 -8.1859482 0.00085280809 0.0012108569 -0.00014186685 0.0014894342 -8.1859482 0 343600 -8.1859482 -8.1859482 -8.2790612e-05 -0.00033745811 -5.3390679e-05 0.00014247696 -8.1859482 0 343660 -8.1859482 -8.1859482 -2.0418587e-06 6.0815642e-05 -0.00012304385 5.6102631e-05 -8.1859482 0 Loop time of 10.2773 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18557318614 -8.18594819189 -8.18594819189 Force two-norm initial, final = 0.0709262 4.20646e-07 Force max component initial, final = 0.0692339 3.30646e-07 Final line search alpha, max atom move = 1 3.30646e-07 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7461 | 9.7461 | 9.7461 | 0.0 | 94.83 Neigh | 0.0843 | 0.0843 | 0.0843 | 0.0 | 0.82 Comm | 0.07842 | 0.07842 | 0.07842 | 0.0 | 0.76 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.3669 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 343660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343660 -8.1801054 -8.1801054 10.894461 -0.59340118 1.1972701 32.079515 -8.1801054 0 343700 -8.1806347 -8.1806347 -0.48466745 -0.041806139 -0.76138375 -0.65081246 -8.1806347 0 343800 -8.1806652 -8.1806652 0.021916163 0.024393593 -0.029286761 0.070641657 -8.1806652 0 343900 -8.1806653 -8.1806653 0.0034097188 -0.0072212772 -0.020586525 0.038036959 -8.1806653 0 344000 -8.1806653 -8.1806653 0.0083204843 -0.021260738 0.024838484 0.021383707 -8.1806653 0 344100 -8.1806653 -8.1806653 0.007354172 0.013353297 -0.0014592885 0.010168508 -8.1806653 0 344200 -8.1806654 -8.1806654 -0.008171036 -0.0035619204 -0.014548037 -0.0064031502 -8.1806654 0 344300 -8.1806654 -8.1806654 -4.4951771e-05 -0.00024966073 0.0002126648 -9.7859387e-05 -8.1806654 0 344330 -8.1806654 -8.1806654 1.8061323e-05 6.128104e-06 3.1227662e-05 1.6828203e-05 -8.1806654 0 Loop time of 10.7857 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 = -8.18010536302 -8.18066535073 -8.18066535073 Force two-norm initial, final = 0.0883194 1.095e-07 Force max component initial, final = 0.0862076 8.39515e-08 Final line search alpha, max atom move = 1 8.39515e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9855 | 9.9855 | 9.9855 | 0.0 | 92.58 Neigh | 0.046261 | 0.046261 | 0.046261 | 0.0 | 0.43 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 1.53 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.01 Other | | 0.587 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 344330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344330 -8.1745818 -8.1745818 11.447275 -1.4099893 1.5488297 34.202986 -8.1745818 0 344400 -8.175191 -8.175191 -0.16775814 -0.35339353 0.031703866 -0.18158474 -8.175191 0 344500 -8.1752029 -8.1752029 0.020301802 0.057633036 0.013938891 -0.01066652 -8.1752029 0 344600 -8.1752031 -8.1752031 -0.055691599 -0.01124278 -0.068301486 -0.087530529 -8.1752031 0 344700 -8.1752031 -8.1752031 -0.0081582122 -0.0071048546 -0.0095572097 -0.0078125724 -8.1752031 0 344800 -8.1752031 -8.1752031 -0.00091534087 -0.00040957538 -0.0013945806 -0.00094186666 -8.1752031 0 344877 -8.1752031 -8.1752031 -0.00039222497 -0.00068096382 -5.674158e-05 -0.00043896952 -8.1752031 0 Loop time of 8.87034 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 = -8.1745818358 -8.17520311896 -8.17520311896 Force two-norm initial, final = 0.0942446 2.20825e-06 Force max component initial, final = 0.0919554 1.8319e-06 Final line search alpha, max atom move = 1 1.8319e-06 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2682 | 8.2682 | 8.2682 | 0.0 | 93.21 Neigh | 0.099414 | 0.099414 | 0.099414 | 0.0 | 1.12 Comm | 0.13657 | 0.13657 | 0.13657 | 0.0 | 1.54 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.01 Other | | 0.3648 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 344877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344877 -8.1694446 -8.1694446 11.01075 -1.843737 1.6334625 33.242525 -8.1694446 0 344900 -8.169956 -8.169956 0.34997499 1.0901753 0.29848944 -0.33873974 -8.169956 0 345000 -8.1700239 -8.1700239 -0.033850982 0.042197729 0.088334008 -0.23208468 -8.1700239 0 345100 -8.1700244 -8.1700244 0.031351362 0.014126423 0.017479626 0.062448037 -8.1700244 0 345200 -8.1700244 -8.1700244 -0.0027206603 -0.00044788189 -0.0018339498 -0.0058801494 -8.1700244 0 345293 -8.1700244 -8.1700244 -3.8987625e-05 0.00023210833 0.0002550566 -0.0006041278 -8.1700244 0 Loop time of 6.71949 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16944458248 -8.17002442618 -8.17002442618 Force two-norm initial, final = 0.0916612 1.92396e-06 Force max component initial, final = 0.0894169 1.62494e-06 Final line search alpha, max atom move = 1 1.62494e-06 Iterations, force evaluations = 416 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1603 | 6.1603 | 6.1603 | 0.0 | 91.68 Neigh | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.76 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 1.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.01 Other | | 0.321 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 345293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345293 -8.1649027 -8.1649027 9.9620468 -2.003309 1.546889 30.342561 -8.1649027 0 345300 -8.1652243 -8.1652243 0.38680485 -0.97379891 -0.10041118 2.2346247 -8.1652243 0 345400 -8.165381 -8.165381 0.21893614 0.15936499 0.034848793 0.46259464 -8.165381 0 345500 -8.1653825 -8.1653825 -0.32840773 -0.13895533 -0.36115002 -0.48511784 -8.1653825 0 345600 -8.1653835 -8.1653835 0.16969951 0.43978868 0.18511251 -0.11580266 -8.1653835 0 345700 -8.165385 -8.165385 0.0049673703 0.017766555 0.00068839193 -0.0035528365 -8.165385 0 345800 -8.165385 -8.165385 -0.00075947336 -0.00024554532 -0.0010530645 -0.00097981023 -8.165385 0 345900 -8.165385 -8.165385 8.8896123e-05 7.0273949e-05 0.0011293393 -0.00093292489 -8.165385 0 345999 -8.165385 -8.165385 -1.0364596e-07 2.4626961e-07 -1.9746094e-07 -3.5974657e-07 -8.165385 0 Loop time of 11.3231 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16490273505 -8.16538504586 -8.16538504586 Force two-norm initial, final = 0.0837148 1.03352e-07 Force max component initial, final = 0.0816563 1.8156e-08 Final line search alpha, max atom move = 0.5 9.07799e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 93.05 Neigh | 0.14557 | 0.14557 | 0.14557 | 0.0 | 1.29 Comm | 0.26074 | 0.26074 | 0.26074 | 0.0 | 2.30 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.19 Other | | 0.358 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 345999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345999 -8.1610347 -8.1610347 8.6145605 -1.943526 1.3709603 26.416247 -8.1610347 0 346000 -8.1610534 -8.1610534 -5.1673578 -6.7369945 -5.6834619 -3.081617 -8.1610534 0 346100 -8.1614012 -8.1614012 0.36911562 0.51202747 0.47554113 0.11977828 -8.1614012 0 346200 -8.1614022 -8.1614022 0.057967909 0.072115074 0.06467747 0.037111183 -8.1614022 0 346300 -8.1614023 -8.1614023 0.0036126716 0.002246025 0.0078941079 0.00069788192 -8.1614023 0 346400 -8.1614023 -8.1614023 0.0011922815 -0.00095309357 0.001541274 0.0029886642 -8.1614023 0 346461 -8.1614023 -8.1614023 -0.00041075265 -0.00011397687 -0.00066618089 -0.00045210019 -8.1614023 0 Loop time of 7.39655 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16103469936 -8.16140225918 -8.16140225918 Force two-norm initial, final = 0.0729167 2.21537e-06 Force max component initial, final = 0.0711228 1.79428e-06 Final line search alpha, max atom move = 1 1.79428e-06 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9971 | 6.9971 | 6.9971 | 0.0 | 94.60 Neigh | 0.0084133 | 0.0084133 | 0.0084133 | 0.0 | 0.11 Comm | 0.09576 | 0.09576 | 0.09576 | 0.0 | 1.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.2942 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 346461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346461 -8.157857 -8.157857 7.116478 -1.8091842 1.1417965 22.016822 -8.157857 0 346500 -8.1580988 -8.1580988 -2.5423374 -1.9738193 -2.519292 -3.1339007 -8.1580988 0 346600 -8.1581146 -8.1581146 -0.10313041 -0.13454361 -0.072098196 -0.10274942 -8.1581146 0 346700 -8.1581147 -8.1581147 -0.011475881 0.035641375 -0.036270411 -0.033798605 -8.1581147 0 346800 -8.1581147 -8.1581147 0.0059226964 0.0027537753 0.013251512 0.0017628021 -8.1581147 0 346900 -8.1581147 -8.1581147 0.0022083719 -0.0025801153 0.0015679594 0.0076372715 -8.1581147 0 347000 -8.1581147 -8.1581147 5.2817197e-05 0.00034218018 0.00012972433 -0.00031345292 -8.1581147 0 347100 -8.1581147 -8.1581147 -1.6477138e-05 -0.00013098151 2.4364804e-05 5.7185293e-05 -8.1581147 0 347156 -8.1581147 -8.1581147 -2.2555766e-06 -2.4259545e-05 4.1063737e-06 1.3386442e-05 -8.1581147 0 Loop time of 11.1035 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 = -8.15785701438 -8.15811471896 -8.15811471896 Force two-norm initial, final = 0.0608082 1.23832e-07 Force max component initial, final = 0.0593024 6.53688e-08 Final line search alpha, max atom move = 1 6.53688e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.333 | 10.333 | 10.333 | 0.0 | 93.06 Neigh | 0.049048 | 0.049048 | 0.049048 | 0.0 | 0.44 Comm | 0.16177 | 0.16177 | 0.16177 | 0.0 | 1.46 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.20 Other | | 0.5372 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 347156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347156 -8.1553545 -8.1553545 5.5672125 -1.5812706 0.89368556 17.389222 -8.1553545 0 347200 -8.1555126 -8.1555126 -0.1427501 -0.095399441 -0.26231451 -0.070536358 -8.1555126 0 347300 -8.1555182 -8.1555182 0.046902699 0.034248481 0.08182294 0.024636674 -8.1555182 0 347400 -8.1555182 -8.1555182 -0.0016987333 -0.0079163467 -0.0014639165 0.0042840633 -8.1555182 0 347500 -8.1555182 -8.1555182 -0.00013549347 -0.00020659156 -0.00010144616 -9.8442683e-05 -8.1555182 0 347570 -8.1555182 -8.1555182 -2.5885771e-05 -3.0799065e-05 -3.9086266e-05 -7.7719822e-06 -8.1555182 0 Loop time of 6.624 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 = -8.15535451791 -8.15551822935 -8.15551822935 Force two-norm initial, final = 0.0480673 1.49794e-07 Force max component initial, final = 0.0468545 1.05343e-07 Final line search alpha, max atom move = 1 1.05343e-07 Iterations, force evaluations = 414 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0898 | 6.0898 | 6.0898 | 0.0 | 91.93 Neigh | 0.065524 | 0.065524 | 0.065524 | 0.0 | 0.99 Comm | 0.20379 | 0.20379 | 0.20379 | 0.0 | 3.08 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.01 Other | | 0.264 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347570 -8.1535016 -8.1535016 4.1390046 -1.1945303 0.6739634 12.937581 -8.1535016 0 347600 -8.1535853 -8.1535853 0.41993204 0.29680211 0.37667719 0.58631683 -8.1535853 0 347700 -8.1535909 -8.1535909 0.21637612 0.38174313 -0.14459336 0.4119786 -8.1535909 0 347800 -8.1535929 -8.1535929 0.055814478 0.16377586 -0.115302 0.11896957 -8.1535929 0 347900 -8.1535933 -8.1535933 0.0077013152 0.11331272 -0.099509658 0.0093008794 -8.1535933 0 348000 -8.1535935 -8.1535935 0.0018051569 0.00037617868 0.0042686212 0.00077067078 -8.1535935 0 348100 -8.1535935 -8.1535935 0.0011877977 0.0013676599 -0.00016970872 0.0023654419 -8.1535935 0 348168 -8.1535935 -8.1535935 6.6288971e-05 -0.00011327903 -7.0821007e-05 0.00038296695 -8.1535935 0 Loop time of 9.56956 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 = -8.15350156864 -8.15359346982 -8.15359346982 Force two-norm initial, final = 0.0357659 1.11273e-06 Force max component initial, final = 0.0348697 1.03219e-06 Final line search alpha, max atom move = 1 1.03219e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0952 | 9.0952 | 9.0952 | 0.0 | 95.04 Neigh | 0.024549 | 0.024549 | 0.024549 | 0.0 | 0.26 Comm | 0.15774 | 0.15774 | 0.15774 | 0.0 | 1.65 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.2906 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 348168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348168 -8.1522788 -8.1522788 2.761924 -0.77095227 0.46268237 8.594042 -8.1522788 0 348200 -8.1523164 -8.1523164 0.062157279 0.99047993 -0.84905749 0.045049392 -8.1523164 0 348300 -8.1523199 -8.1523199 0.0011611966 -0.074966162 -0.0025188238 0.080968576 -8.1523199 0 348400 -8.1523199 -8.1523199 0.00079723579 -0.00078733934 -0.0048032514 0.0079822981 -8.1523199 0 348500 -8.1523199 -8.1523199 -0.0065371065 0.00051988429 -0.016892109 -0.0032390944 -8.1523199 0 348600 -8.1523199 -8.1523199 0.00047771934 0.0017863316 -0.0006917375 0.00033856392 -8.1523199 0 348700 -8.1523199 -8.1523199 0.00052543715 4.7654344e-06 0.0010290446 0.00054250143 -8.1523199 0 348759 -8.1523199 -8.1523199 -0.00025598321 -9.649505e-05 -0.00039882211 -0.00027263248 -8.1523199 0 Loop time of 9.39454 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 = -8.15227883165 -8.15231993986 -8.15231993986 Force two-norm initial, final = 0.0237526 1.37429e-06 Force max component initial, final = 0.023168 1.0753e-06 Final line search alpha, max atom move = 1 1.0753e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9632 | 8.9632 | 8.9632 | 0.0 | 95.41 Neigh | 0.005491 | 0.005491 | 0.005491 | 0.0 | 0.06 Comm | 0.14522 | 0.14522 | 0.14522 | 0.0 | 1.55 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.01 Other | | 0.2791 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 348759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348759 -8.1516679 -8.1516679 1.3157938 -0.48038908 0.21086687 4.2169035 -8.1516679 0 348800 -8.1516772 -8.1516772 -0.28105173 -0.56974959 0.050160699 -0.3235663 -8.1516772 0 348900 -8.1516779 -8.1516779 -0.13483597 -0.11317244 -0.13012281 -0.16121266 -8.1516779 0 349000 -8.1516781 -8.1516781 0.0078019661 -0.01050771 0.064671374 -0.030757766 -8.1516781 0 349100 -8.1516782 -8.1516782 0.014457257 0.012293323 0.025102006 0.0059764413 -8.1516782 0 349200 -8.1516782 -8.1516782 0.0026483761 0.00092664219 0.0012177513 0.0058007349 -8.1516782 0 349300 -8.1516782 -8.1516782 0.00093903521 0.0019231205 -0.00042656796 0.0013205531 -8.1516782 0 349351 -8.1516782 -8.1516782 -0.00036793623 -0.00027636708 -8.4882579e-05 -0.00074255902 -8.1516782 0 Loop time of 9.4039 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 = -8.15166786921 -8.15167815775 -8.15167815775 Force two-norm initial, final = 0.0116875 3.44025e-06 Force max component initial, final = 0.0113697 2.0021e-06 Final line search alpha, max atom move = 1 2.0021e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8199 | 8.8199 | 8.8199 | 0.0 | 93.79 Neigh | 0.023094 | 0.023094 | 0.023094 | 0.0 | 0.25 Comm | 0.14502 | 0.14502 | 0.14502 | 0.0 | 1.54 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.22 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.23 Other | | 0.3736 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 349351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349351 -8.1516547 -8.1516547 -0.025699679 -0.11011595 0.0055130821 0.027503826 -8.1516547 0 349400 -8.1516547 -8.1516547 0.00051992904 0.00080793868 -8.3853492e-05 0.00083570192 -8.1516547 0 349500 -8.1516547 -8.1516547 0.0010568209 0.00076903978 -7.7711176e-05 0.0024791342 -8.1516547 0 349600 -8.1516547 -8.1516547 3.0891463e-06 -5.3921621e-07 1.5172107e-06 8.2894444e-06 -8.1516547 0 349700 -8.1516547 -8.1516547 3.464321e-08 3.8125595e-08 -8.9925977e-09 7.4796633e-08 -8.1516547 0 349800 -8.1516547 -8.1516547 -3.8890908e-09 9.48512e-09 -2.0397644e-08 -7.5474821e-10 -8.1516547 0 349863 -8.1516547 -8.1516547 4.1801256e-10 -1.3533866e-09 2.0470397e-09 5.6038454e-10 -8.1516547 0 Loop time of 8.09487 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 = -8.15165468442 -8.15165469226 -8.15165469226 Force two-norm initial, final = 0.000316466 8.4095e-12 Force max component initial, final = 0.000296918 5.51966e-12 Final line search alpha, max atom move = 1 5.51966e-12 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7593 | 7.7593 | 7.7593 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060031 | 0.060031 | 0.060031 | 0.0 | 0.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.01 Other | | 0.2743 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 349863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349863 -8.1522413 -8.1522413 -1.2671205 0.31539225 -0.17875203 -3.9380016 -8.1522413 0 349900 -8.152249 -8.152249 0.293678 0.27324656 0.22335385 0.38443358 -8.152249 0 350000 -8.1522499 -8.1522499 -0.089037816 -0.14591606 -0.0075119603 -0.11368543 -8.1522499 0 350100 -8.1522502 -8.1522502 0.024734021 0.10481802 -0.020674058 -0.0099419026 -8.1522502 0 350200 -8.1522502 -8.1522502 0.0088427122 0.015139433 -0.0029716809 0.014360385 -8.1522502 0 350300 -8.1522502 -8.1522502 -0.00017937461 0.0069393618 -0.0056362449 -0.0018412408 -8.1522502 0 350400 -8.1522502 -8.1522502 1.5681928e-05 -9.5801776e-05 0.00020115852 -5.8310957e-05 -8.1522502 0 350471 -8.1522502 -8.1522502 -0.00023253232 -0.00051317838 -2.279366e-05 -0.00016162491 -8.1522502 0 Loop time of 9.64248 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15224130548 -8.15225019671 -8.15225019671 Force two-norm initial, final = 0.0108635 1.46813e-06 Force max component initial, final = 0.0106185 1.38364e-06 Final line search alpha, max atom move = 1 1.38364e-06 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8742 | 8.8742 | 8.8742 | 0.0 | 92.03 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.23 Comm | 0.1821 | 0.1821 | 0.1821 | 0.0 | 1.89 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.017682 | 0.017682 | 0.017682 | 0.0 | 0.18 Other | | 0.5466 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 350471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350471 -8.1534398 -8.1534398 -2.5319222 0.63899569 -0.39935539 -7.8354069 -8.1534398 0 350500 -8.1534718 -8.1534718 -0.30195243 -1.2373548 -0.51405299 0.84555047 -8.1534718 0 350600 -8.1534751 -8.1534751 0.127012 0.11253615 0.022036761 0.24646308 -8.1534751 0 350700 -8.153476 -8.153476 -0.050733428 0.052421773 -0.035552694 -0.16906936 -8.153476 0 350800 -8.1534762 -8.1534762 0.027433768 0.017292965 -0.0070163717 0.07202471 -8.1534762 0 350900 -8.1534763 -8.1534763 -0.0012018156 0.01561407 -0.0023301236 -0.016889393 -8.1534763 0 351000 -8.1534763 -8.1534763 -0.012702834 0.0023954763 -0.015457546 -0.025046432 -8.1534763 0 351100 -8.1534763 -8.1534763 -0.0077773502 -0.0045549294 -0.0057175147 -0.013059606 -8.1534763 0 351200 -8.1534763 -8.1534763 -0.00051239178 -0.00051808378 -0.00073005998 -0.00028903159 -8.1534763 0 351300 -8.1534763 -8.1534763 0.00027623749 0.00071783928 -0.00032013135 0.00043100454 -8.1534763 0 351400 -8.1534763 -8.1534763 -1.7297051e-07 9.636647e-07 -6.4429697e-07 -8.3827928e-07 -8.1534763 0 351466 -8.1534763 -8.1534763 -2.7863801e-08 -3.7062256e-08 -1.3187391e-08 -3.3341756e-08 -8.1534763 0 Loop time of 15.7907 on 1 procs for 995 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15343980521 -8.15347631251 -8.15347631251 Force two-norm initial, final = 0.0216344 1.88021e-10 Force max component initial, final = 0.021126 9.9913e-11 Final line search alpha, max atom move = 1 9.9913e-11 Iterations, force evaluations = 995 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.686 | 14.686 | 14.686 | 0.0 | 93.00 Neigh | 0.023277 | 0.023277 | 0.023277 | 0.0 | 0.15 Comm | 0.24187 | 0.24187 | 0.24187 | 0.0 | 1.53 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.04303 | 0.04303 | 0.04303 | 0.0 | 0.27 Other | | 0.7964 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 351466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351466 -8.1552699 -8.1552699 -3.7347954 1.0003922 -0.58066681 -11.624112 -8.1552699 0 351500 -8.155347 -8.155347 0.095361029 0.58646305 -0.37754137 0.077161401 -8.155347 0 351600 -8.1553499 -8.1553499 0.18721819 0.35205649 0.18147459 0.028123485 -8.1553499 0 351700 -8.1553508 -8.1553508 0.066558071 0.026978373 -0.11573343 0.28842927 -8.1553508 0 351800 -8.1553515 -8.1553515 0.059622416 -0.019817359 0.077977706 0.1207069 -8.1553515 0 351900 -8.1553522 -8.1553522 -0.002360086 -0.001706968 -0.0012625383 -0.0041107517 -8.1553522 0 352000 -8.1553522 -8.1553522 -0.0016680033 0.0014057702 -0.0027211818 -0.0036885984 -8.1553522 0 352100 -8.1553522 -8.1553522 -3.5197256e-06 1.0304427e-05 -2.0653693e-06 -1.8798234e-05 -8.1553522 0 352177 -8.1553522 -8.1553522 -2.5801694e-09 -5.9431388e-10 1.1644648e-08 -1.8790843e-08 -8.1553522 0 Loop time of 11.3422 on 1 procs for 711 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 = -8.15526987984 -8.1553522286 -8.1553522286 Force two-norm initial, final = 0.0321108 1.71667e-09 Force max component initial, final = 0.0313367 4.00334e-10 Final line search alpha, max atom move = 0.5 2.00167e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 92.98 Neigh | 0.047757 | 0.047757 | 0.047757 | 0.0 | 0.42 Comm | 0.19066 | 0.19066 | 0.19066 | 0.0 | 1.68 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 0.5557 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 352177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352177 -8.1577527 -8.1577527 -4.9211624 1.3097981 -0.75863087 -15.314654 -8.1577527 0 352200 -8.1578828 -8.1578828 0.98268392 4.3850922 -2.6777636 1.2407232 -8.1578828 0 352300 -8.1578976 -8.1578976 0.38094154 0.26564024 0.48723979 0.38994459 -8.1578976 0 352400 -8.1578986 -8.1578986 0.097118395 0.20685765 0.014693796 0.069803736 -8.1578986 0 352500 -8.1578987 -8.1578987 0.050380168 0.012766246 0.1304063 0.0079679545 -8.1578987 0 352600 -8.1578988 -8.1578988 0.010298031 -0.018393835 0.017217846 0.032070082 -8.1578988 0 352700 -8.1578988 -8.1578988 -0.0043753613 -0.0073025868 -0.0031990888 -0.0026244084 -8.1578988 0 352800 -8.1578988 -8.1578988 0.0012474401 -9.2249446e-05 0.0132774 -0.0094428305 -8.1578988 0 352881 -8.1578988 -8.1578988 6.9625092e-06 -2.2760692e-05 -2.6646604e-05 7.0294824e-05 -8.1578988 0 Loop time of 11.2097 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15775267248 -8.1578987973 -8.1578987973 Force two-norm initial, final = 0.0423063 5.19176e-07 Force max component initial, final = 0.041277 1.89463e-07 Final line search alpha, max atom move = 0.5 9.47313e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 92.46 Neigh | 0.069587 | 0.069587 | 0.069587 | 0.0 | 0.62 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.94 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.669 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 352881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352881 -8.1609075 -8.1609075 -6.0952126 1.5196039 -0.93497659 -18.870265 -8.1609075 0 352900 -8.161103 -8.161103 -0.34610699 -0.0027252799 -0.84488004 -0.19071564 -8.161103 0 353000 -8.1611338 -8.1611338 -0.34396119 -0.41636808 -0.52410231 -0.091413186 -8.1611338 0 353100 -8.161134 -8.161134 -0.070789781 -0.024407086 -0.080111947 -0.10785031 -8.161134 0 353200 -8.1611341 -8.1611341 -0.00029713789 0.00042624916 0.00018742499 -0.0015050878 -8.1611341 0 353300 -8.1611341 -8.1611341 0.0006098469 0.00021982419 0.001373806 0.00023591053 -8.1611341 0 353383 -8.1611341 -8.1611341 -6.6055265e-05 -1.6684949e-05 -9.4222219e-05 -8.7258626e-05 -8.1611341 0 Loop time of 7.98954 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16090747472 -8.16113405193 -8.16113405193 Force two-norm initial, final = 0.0521106 4.13109e-07 Force max component initial, final = 0.050846 2.53803e-07 Final line search alpha, max atom move = 1 2.53803e-07 Iterations, force evaluations = 502 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.512 | 7.512 | 7.512 | 0.0 | 94.02 Neigh | 0.068958 | 0.068958 | 0.068958 | 0.0 | 0.86 Comm | 0.039995 | 0.039995 | 0.039995 | 0.0 | 0.50 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.01 Other | | 0.3674 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 17 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 : 353383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353383 -8.1647381 -8.1647381 -7.236386 1.5903233 -1.103105 -22.196376 -8.1647381 0 353400 -8.1650127 -8.1650127 0.10946407 0.34340049 2.2339112 -2.2489195 -8.1650127 0 353500 -8.1650485 -8.1650485 0.6493258 0.037720632 0.52693143 1.3833253 -8.1650485 0 353600 -8.1650545 -8.1650545 0.094288256 0.23186918 0.31898629 -0.26799071 -8.1650545 0 353700 -8.1650559 -8.1650559 0.23570164 0.22739861 0.2227159 0.25699042 -8.1650559 0 353800 -8.165058 -8.165058 -0.039599348 0.036887755 -0.1053303 -0.050355503 -8.165058 0 353900 -8.1650581 -8.1650581 0.018651006 -0.065218769 0.060759502 0.060412286 -8.1650581 0 354000 -8.1650582 -8.1650582 -0.022196356 -0.012068718 0.01314289 -0.06766324 -8.1650582 0 354100 -8.1650582 -8.1650582 -0.0049184477 0.0043024351 -0.015412588 -0.0036451898 -8.1650582 0 354200 -8.1650582 -8.1650582 0.0035477954 0.0012232001 0.004034374 0.005385812 -8.1650582 0 354300 -8.1650582 -8.1650582 0.0013262427 0.0018111916 0.0012375597 0.0009299768 -8.1650582 0 354364 -8.1650582 -8.1650582 2.9999626e-05 -0.00021298545 -0.00047804679 0.00078103113 -8.1650582 0 Loop time of 15.6143 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 = -8.16473814929 -8.16505819039 -8.16505819039 Force two-norm initial, final = 0.0612594 2.57597e-06 Force max component initial, final = 0.0597875 2.10378e-06 Final line search alpha, max atom move = 1 2.10378e-06 Iterations, force evaluations = 981 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 93.86 Neigh | 0.10182 | 0.10182 | 0.10182 | 0.0 | 0.65 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.85 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.01 Other | | 0.7225 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 30 Dangerous builds = 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 : 354364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354364 -8.1692187 -8.1692187 -8.2256308 1.623218 -1.2238901 -25.07622 -8.1692187 0 354400 -8.1696103 -8.1696103 -0.28258352 -0.94883235 0.11650901 -0.015427223 -8.1696103 0 354500 -8.1696332 -8.1696332 -0.17570318 -0.39677993 0.077313237 -0.20764283 -8.1696332 0 354600 -8.1696343 -8.1696343 -0.062575547 -0.26976601 0.21706226 -0.13502289 -8.1696343 0 354700 -8.169635 -8.169635 0.040126925 0.15666755 -0.044908775 0.0086220013 -8.169635 0 354800 -8.1696356 -8.1696356 -0.00015229047 -0.0050407986 0.0018579711 0.0027259561 -8.1696356 0 354900 -8.1696356 -8.1696356 -3.8211011e-05 -4.3416585e-05 -0.00016094893 8.9732482e-05 -8.1696356 0 355000 -8.1696356 -8.1696356 -1.093507e-05 -1.5719783e-05 -1.4791867e-05 -2.2935595e-06 -8.1696356 0 355067 -8.1696356 -8.1696356 -5.2209131e-07 -5.415714e-07 -5.0659347e-07 -5.1810906e-07 -8.1696356 0 Loop time of 11.2182 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16921866406 -8.16963557184 -8.16963557184 Force two-norm initial, final = 0.0691772 4.37249e-09 Force max component initial, final = 0.0675172 1.4574e-09 Final line search alpha, max atom move = 0.5 7.287e-10 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.086 | 10.086 | 10.086 | 0.0 | 89.91 Neigh | 0.11283 | 0.11283 | 0.11283 | 0.0 | 1.01 Comm | 0.1869 | 0.1869 | 0.1869 | 0.0 | 1.67 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.01 Other | | 0.8307 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355067 -8.174257 -8.174257 -9.0192195 1.4908171 -1.3017538 -27.246722 -8.174257 0 355100 -8.1747111 -8.1747111 -1.8143511 -2.4623676 -4.866523 1.8858373 -8.1747111 0 355200 -8.174758 -8.174758 0.0064491078 0.075054837 -0.01984469 -0.035862824 -8.174758 0 355300 -8.1747581 -8.1747581 0.043208506 0.034266454 0.037713245 0.05764582 -8.1747581 0 355400 -8.1747581 -8.1747581 0.035218368 0.033611067 0.027836075 0.044207963 -8.1747581 0 355500 -8.1747582 -8.1747582 0.044491995 0.0084935558 0.035060053 0.089922376 -8.1747582 0 355600 -8.1747582 -8.1747582 0.02228569 0.011737626 0.022783808 0.032335637 -8.1747582 0 355700 -8.1747582 -8.1747582 0.0069238418 0.010482145 0.0044556907 0.0058336897 -8.1747582 0 355800 -8.1747582 -8.1747582 0.0018380627 0.0070385403 -0.0017521765 0.00022782435 -8.1747582 0 355900 -8.1747582 -8.1747582 0.00085305237 0.0013755465 -0.00017638695 0.0013599976 -8.1747582 0 356000 -8.1747582 -8.1747582 -1.0569045e-05 1.1045372e-05 -6.4679166e-05 2.192666e-05 -8.1747582 0 356100 -8.1747582 -8.1747582 -0.00015742058 -0.00020290249 -0.00018414172 -8.5217511e-05 -8.1747582 0 356126 -8.1747582 -8.1747582 -0.0001243803 -0.00012589526 -0.00012524364 -0.000122002 -8.1747582 0 Loop time of 16.8717 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 = -8.17425702734 -8.17475824044 -8.17475824044 Force two-norm initial, final = 0.0751202 5.8055e-07 Force max component initial, final = 0.0733279 3.38619e-07 Final line search alpha, max atom move = 1 3.38619e-07 Iterations, force evaluations = 1059 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.9 | 15.9 | 15.9 | 0.0 | 94.24 Neigh | 0.097089 | 0.097089 | 0.097089 | 0.0 | 0.58 Comm | 0.19629 | 0.19629 | 0.19629 | 0.0 | 1.16 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022667 | 0.022667 | 0.022667 | 0.0 | 0.13 Other | | 0.6552 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 30 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 : 356126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356126 -8.1796471 -8.1796471 -9.421013 1.164975 -1.2749882 -28.153026 -8.1796471 0 356200 -8.1801855 -8.1801855 -0.18885981 -1.2469211 -0.39733912 1.0776808 -8.1801855 0 356300 -8.1801891 -8.1801891 -0.069496893 -0.055666702 -0.071426356 -0.081397622 -8.1801891 0 356400 -8.1801892 -8.1801892 -0.0095730983 0.00015006324 -0.013540261 -0.015329097 -8.1801892 0 356500 -8.1801892 -8.1801892 -0.00010400104 -0.0007996396 1.5729973e-06 0.00048606348 -8.1801892 0 356600 -8.1801892 -8.1801892 1.0769207e-05 -0.00017744952 0.00033995894 -0.00013020181 -8.1801892 0 356615 -8.1801892 -8.1801892 -0.00022569332 -0.00068252147 -0.00036273468 0.00036817618 -8.1801892 0 Loop time of 7.82552 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17964709496 -8.18018922014 -8.18018922014 Force two-norm initial, final = 0.0775655 2.30553e-06 Force max component initial, final = 0.0757302 1.83483e-06 Final line search alpha, max atom move = 1 1.83483e-06 Iterations, force evaluations = 489 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.238 | 7.238 | 7.238 | 0.0 | 92.49 Neigh | 0.090856 | 0.090856 | 0.090856 | 0.0 | 1.16 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 1.45 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.382 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 356615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356615 -8.1849857 -8.1849857 -9.1456206 0.55971873 -1.0511235 -26.945457 -8.1849857 0 356700 -8.1854835 -8.1854835 0.33141187 0.55517307 -0.041902629 0.48096516 -8.1854835 0 356800 -8.1854864 -8.1854864 0.010225655 0.00025112457 0.011664755 0.018761084 -8.1854864 0 356900 -8.1854864 -8.1854864 0.0043491234 -0.0033307154 0.0061523999 0.010225686 -8.1854864 0 357000 -8.1854864 -8.1854864 -1.609077e-05 0.00031535115 -0.00035955256 -4.0708976e-06 -8.1854864 0 357042 -8.1854864 -8.1854864 -1.55937e-06 1.7132796e-06 1.0736815e-05 -1.7128205e-05 -8.1854864 0 Loop time of 6.85272 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18498571509 -8.18548642593 -8.18548642593 Force two-norm initial, final = 0.0741836 2.95307e-07 Force max component initial, final = 0.0724464 5.02755e-08 Final line search alpha, max atom move = 0.5 2.51378e-08 Iterations, force evaluations = 427 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3346 | 6.3346 | 6.3346 | 0.0 | 92.44 Neigh | 0.091288 | 0.091288 | 0.091288 | 0.0 | 1.33 Comm | 0.095197 | 0.095197 | 0.095197 | 0.0 | 1.39 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.021235 | 0.021235 | 0.021235 | 0.0 | 0.31 Other | | 0.3103 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 357042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357042 -8.1896167 -8.1896167 -7.8273188 -0.26446263 -0.53515025 -22.682344 -8.1896167 0 357100 -8.189957 -8.189957 0.033713129 0.09161908 -0.17600481 0.18552511 -8.189957 0 357200 -8.1899701 -8.1899701 0.041220484 0.22639962 -0.016643886 -0.086094281 -8.1899701 0 357300 -8.1899703 -8.1899703 -0.026791752 -0.0026370389 -0.069815346 -0.0079228702 -8.1899703 0 357400 -8.1899704 -8.1899704 -0.0014917456 -0.0061431244 0.0024760922 -0.00080820456 -8.1899704 0 357500 -8.1899704 -8.1899704 -0.001749491 -0.0039920677 -0.00063062688 -0.00062577833 -8.1899704 0 357600 -8.1899704 -8.1899704 0.0013107117 0.001063271 0.0017834445 0.0010854196 -8.1899704 0 357612 -8.1899704 -8.1899704 -7.8771704e-05 -0.00013469391 -0.00010025631 -1.3648943e-06 -8.1899704 0 Loop time of 9.08865 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18961673347 -8.18997039122 -8.18997039122 Force two-norm initial, final = 0.0624199 5.33527e-07 Force max component initial, final = 0.0609568 3.61805e-07 Final line search alpha, max atom move = 1 3.61805e-07 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1548 | 8.1548 | 8.1548 | 0.0 | 89.72 Neigh | 0.088346 | 0.088346 | 0.088346 | 0.0 | 0.97 Comm | 0.28826 | 0.28826 | 0.28826 | 0.0 | 3.17 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.24 Other | | 0.5354 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357612 -8.192697 -8.192697 -5.1271457 -1.112478 0.38214668 -14.651106 -8.192697 0 357700 -8.1928384 -8.1928384 -0.417589 -2.2362868 1.944715 -0.9611952 -8.1928384 0 357800 -8.192841 -8.192841 -0.037032573 -0.12140496 -0.062039258 0.072346497 -8.192841 0 357900 -8.1928414 -8.1928414 -0.018984967 0.072593189 -0.026515101 -0.10303299 -8.1928414 0 358000 -8.1928416 -8.1928416 -0.0040148864 -0.0044966094 -0.011830771 0.0042827209 -8.1928416 0 358100 -8.1928417 -8.1928417 -0.0076078422 -0.0013289635 -0.0062149044 -0.015279659 -8.1928417 0 358200 -8.1928417 -8.1928417 0.00079944644 0.00033809093 0.0019513214 0.00010892698 -8.1928417 0 358260 -8.1928417 -8.1928417 -7.0037965e-06 0.00019063917 0.00021215888 -0.00042380944 -8.1928417 0 Loop time of 10.3206 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 = -8.19269698026 -8.19284166133 -8.19284166133 Force two-norm initial, final = 0.0404388 1.37532e-06 Force max component initial, final = 0.0393591 1.13859e-06 Final line search alpha, max atom move = 1 1.13859e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4801 | 9.4801 | 9.4801 | 0.0 | 91.86 Neigh | 0.049305 | 0.049305 | 0.049305 | 0.0 | 0.48 Comm | 0.15982 | 0.15982 | 0.15982 | 0.0 | 1.55 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.01 Other | | 0.6298 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 358260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358260 -8.1934966 -8.1934966 -1.2525211 -1.9458997 1.5771638 -3.3888274 -8.1934966 0 358300 -8.1935036 -8.1935036 0.25050916 -0.23497099 0.243957 0.74254148 -8.1935036 0 358400 -8.1935042 -8.1935042 -0.036732438 -0.11692463 -0.04159401 0.048321322 -8.1935042 0 358500 -8.1935043 -8.1935043 -0.021707112 -0.019317364 0.032294847 -0.078098819 -8.1935043 0 358600 -8.1935043 -8.1935043 0.02188606 0.014239882 0.022201533 0.029216764 -8.1935043 0 358700 -8.1935044 -8.1935044 0.00081923631 0.0021586445 0.00039329847 -9.4234024e-05 -8.1935044 0 358791 -8.1935044 -8.1935044 0.00066697145 0.00051879163 0.00046944527 0.0010126774 -8.1935044 0 Loop time of 8.4182 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 = -8.19349661764 -8.19350435203 -8.19350435203 Force two-norm initial, final = 0.0115045 3.31221e-06 Force max component initial, final = 0.00910175 2.71989e-06 Final line search alpha, max atom move = 1 2.71989e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0794 | 8.0794 | 8.0794 | 0.0 | 95.97 Neigh | 0.0027585 | 0.0027585 | 0.0027585 | 0.0 | 0.03 Comm | 0.098017 | 0.098017 | 0.098017 | 0.0 | 1.16 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.01 Other | | 0.2368 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 358791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358791 -8.1918737 -8.1918737 2.9705067 -2.6419391 2.7675315 8.7859278 -8.1918737 0 358800 -8.191907 -8.191907 -0.51411371 0.058519545 0.20248107 -1.8033418 -8.191907 0 358900 -8.1919216 -8.1919216 0.1217981 0.11668271 0.14507067 0.10364092 -8.1919216 0 359000 -8.1919216 -8.1919216 -0.0010717012 -0.001518448 -0.0013395656 -0.00035708998 -8.1919216 0 359100 -8.1919216 -8.1919216 9.8322048e-05 7.1641472e-05 0.00051312304 -0.00028979836 -8.1919216 0 359135 -8.1919216 -8.1919216 4.6360898e-06 -7.7976977e-06 5.0829437e-05 -2.9123469e-05 -8.1919216 0 Loop time of 5.46836 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 = -8.19187371339 -8.19192160461 -8.19192160461 Force two-norm initial, final = 0.0262628 1.64153e-07 Force max component initial, final = 0.0235961 1.36517e-07 Final line search alpha, max atom move = 1 1.36517e-07 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0562 | 5.0562 | 5.0562 | 0.0 | 92.46 Neigh | 0.024463 | 0.024463 | 0.024463 | 0.0 | 0.45 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 2.33 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.01 Other | | 0.2594 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 359135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359135 -8.1884312 -8.1884312 6.3455407 -3.2883629 3.6085863 18.716399 -8.1884312 0 359200 -8.1886352 -8.1886352 0.26586697 0.80540885 -0.78755738 0.77974945 -8.1886352 0 359300 -8.1886374 -8.1886374 0.058328818 0.0075310278 -0.0025342427 0.16998967 -8.1886374 0 359400 -8.1886375 -8.1886375 -0.01099543 -0.0050502535 -0.024439004 -0.0034970338 -8.1886375 0 359500 -8.1886375 -8.1886375 0.022425453 0.034813617 0.0084334602 0.024029284 -8.1886375 0 359600 -8.1886375 -8.1886375 -0.0008365325 -0.00024748346 -1.0707724e-05 -0.0022514063 -8.1886375 0 359700 -8.1886375 -8.1886375 -0.00082780269 -0.001070303 0.00045892791 -0.0018720329 -8.1886375 0 359729 -8.1886375 -8.1886375 4.5707012e-05 0.00034646817 4.2680376e-05 -0.0002520275 -8.1886375 0 Loop time of 9.4221 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 = -8.18843118961 -8.18863752692 -8.18863752692 Force two-norm initial, final = 0.0531431 1.21633e-06 Force max component initial, final = 0.0502722 9.31002e-07 Final line search alpha, max atom move = 1 9.31002e-07 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7738 | 8.7738 | 8.7738 | 0.0 | 93.12 Neigh | 0.026531 | 0.026531 | 0.026531 | 0.0 | 0.28 Comm | 0.11668 | 0.11668 | 0.11668 | 0.0 | 1.24 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 0.5036 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 9 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 : 359729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359729 -8.1840848 -8.1840848 8.4237109 -3.4554203 3.9550598 24.771493 -8.1840848 0 359800 -8.1844184 -8.1844184 -0.42870421 -0.89189136 3.8806293 -4.2748506 -8.1844184 0 359900 -8.1844301 -8.1844301 -0.29359318 -0.30015173 -0.24411365 -0.33651417 -8.1844301 0 360000 -8.1844311 -8.1844311 -0.13890734 -0.15647302 -0.12153427 -0.13871472 -8.1844311 0 360100 -8.1844314 -8.1844314 -0.012104827 0.01405431 -0.033573544 -0.016795248 -8.1844314 0 360200 -8.1844315 -8.1844315 -0.0034054309 0.025851796 -0.02275715 -0.013310938 -8.1844315 0 360300 -8.1844316 -8.1844316 -0.0017248705 0.0014159312 0.004065181 -0.010655724 -8.1844316 0 360400 -8.1844316 -8.1844316 0.0040356789 0.0046397404 0.0062750987 0.0011921977 -8.1844316 0 360500 -8.1844316 -8.1844316 0.0022264642 -3.6906799e-05 0.0067594708 -4.3171514e-05 -8.1844316 0 360600 -8.1844316 -8.1844316 0.00028511786 0.00047118441 0.00012922694 0.00025494223 -8.1844316 0 360643 -8.1844316 -8.1844316 -3.2133469e-05 -7.7401178e-05 1.7989286e-05 -3.6988515e-05 -8.1844316 0 Loop time of 14.5931 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 = -8.18408476718 -8.18443155974 -8.18443155974 Force two-norm initial, final = 0.0695955 2.72638e-07 Force max component initial, final = 0.0665534 2.08058e-07 Final line search alpha, max atom move = 1 2.08058e-07 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.773 | 13.773 | 13.773 | 0.0 | 94.38 Neigh | 0.046124 | 0.046124 | 0.046124 | 0.0 | 0.32 Comm | 0.1699 | 0.1699 | 0.1699 | 0.0 | 1.16 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 0.01 Other | | 0.6018 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 360643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360643 -8.1812954 -8.1812954 5.943966 1.2844166 -0.69022714 17.237708 -8.1812954 0 360700 -8.1814623 -8.1814623 0.46737795 0.24464561 0.45324307 0.70424517 -8.1814623 0 360800 -8.181466 -8.181466 0.0053110387 -0.0016666764 0.006820187 0.010779606 -8.181466 0 360900 -8.1814661 -8.1814661 0.0059147037 0.023948947 -0.0046529244 -0.0015519117 -8.1814661 0 361000 -8.1814661 -8.1814661 0.00011855802 -0.0029200001 0.0043171818 -0.0010415077 -8.1814661 0 361100 -8.1814661 -8.1814661 0.0011006573 -0.00076131662 -0.0013471479 0.0054104365 -8.1814661 0 361200 -8.1814661 -8.1814661 -0.00078051016 -0.00055228705 -0.00069040071 -0.0010988427 -8.1814661 0 361250 -8.1814661 -8.1814661 -4.5980969e-06 3.1120538e-05 2.930977e-05 -7.4224599e-05 -8.1814661 0 Loop time of 9.68251 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 = -8.18129539079 -8.18146612209 -8.18146612209 Force two-norm initial, final = 0.0475867 2.48056e-07 Force max component initial, final = 0.0463285 1.99481e-07 Final line search alpha, max atom move = 1 1.99481e-07 Iterations, force evaluations = 607 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0876 | 9.0876 | 9.0876 | 0.0 | 93.86 Neigh | 0.067743 | 0.067743 | 0.067743 | 0.0 | 0.70 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 1.09 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.01 Other | | 0.4202 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 361250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361250 -8.1764072 -8.1764072 9.5707962 -2.9558922 3.2692142 28.399067 -8.1764072 0 361300 -8.1768328 -8.1768328 0.84738661 2.2417916 -1.2632566 1.5636249 -8.1768328 0 361400 -8.176845 -8.176845 -0.12393632 -0.07623544 -0.12962836 -0.16594517 -8.176845 0 361500 -8.1768452 -8.1768452 0.03328329 0.023231381 0.038759146 0.037859342 -8.1768452 0 361600 -8.1768453 -8.1768453 -0.048621178 -0.025334897 -0.065263052 -0.055265584 -8.1768453 0 361700 -8.1768453 -8.1768453 -0.00039707307 0.0046016922 -0.0041948856 -0.0015980258 -8.1768453 0 361800 -8.1768453 -8.1768453 -0.0004311526 -0.0020969517 0.00096976108 -0.0001662672 -8.1768453 0 361900 -8.1768453 -8.1768453 -0.00028048972 -0.00015987198 -0.00029311316 -0.00038848402 -8.1768453 0 361908 -8.1768453 -8.1768453 -0.00050038669 -0.00024341913 -0.00055159636 -0.00070614458 -8.1768453 0 Loop time of 10.4576 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17640719373 -8.17684529525 -8.17684529525 Force two-norm initial, final = 0.0790047 2.51424e-06 Force max component initial, final = 0.0763456 1.89825e-06 Final line search alpha, max atom move = 1 1.89825e-06 Iterations, force evaluations = 658 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8039 | 9.8039 | 9.8039 | 0.0 | 93.75 Neigh | 0.04198 | 0.04198 | 0.04198 | 0.0 | 0.40 Comm | 0.18054 | 0.18054 | 0.18054 | 0.0 | 1.73 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.01 Other | | 0.4295 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 361908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361908 -8.1721787 -8.1721787 8.9288054 -2.854697 2.8973466 26.743767 -8.1721787 0 362000 -8.1725629 -8.1725629 -0.0033849499 0.12622467 -0.1496073 0.013227781 -8.1725629 0 362100 -8.172564 -8.172564 -0.0039658482 0.0071409959 0.047830292 -0.066868833 -8.172564 0 362200 -8.1725643 -8.1725643 0.0048134107 -0.031153166 -0.034009946 0.079603344 -8.1725643 0 362300 -8.1725644 -8.1725644 0.067539714 0.011353181 0.11728313 0.073982835 -8.1725644 0 362400 -8.1725644 -8.1725644 0.0051574784 0.015119263 0.0013370361 -0.00098386417 -8.1725644 0 362500 -8.1725644 -8.1725644 0.0006798884 0.00020069339 0.0022040807 -0.00036510885 -8.1725644 0 362520 -8.1725644 -8.1725644 0.00035345052 0.00057015755 7.2338927e-05 0.00041785508 -8.1725644 0 Loop time of 9.76951 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17217867065 -8.17256439079 -8.17256439079 Force two-norm initial, final = 0.0743575 1.99887e-06 Force max component initial, final = 0.0719253 1.53414e-06 Final line search alpha, max atom move = 1 1.53414e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.213 | 9.213 | 9.213 | 0.0 | 94.30 Neigh | 0.11313 | 0.11313 | 0.11313 | 0.0 | 1.16 Comm | 0.093398 | 0.093398 | 0.093398 | 0.0 | 0.96 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.01 Other | | 0.3484 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 362520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362520 -8.1685384 -8.1685384 7.8138876 -2.5857923 2.4531434 23.574312 -8.1685384 0 362600 -8.1688351 -8.1688351 0.27784742 1.0255203 0.54495241 -0.73693042 -8.1688351 0 362700 -8.168838 -8.168838 0.039109387 0.0039566698 0.047065193 0.0663063 -8.168838 0 362800 -8.1688382 -8.1688382 -0.018544172 0.0052216076 -0.11147603 0.050621908 -8.1688382 0 362900 -8.1688384 -8.1688384 0.021772355 0.014026004 0.031196113 0.020094947 -8.1688384 0 363000 -8.1688384 -8.1688384 -7.8455218e-05 -0.00051835298 0.0019308346 -0.0016478473 -8.1688384 0 363100 -8.1688384 -8.1688384 -2.0845507e-05 1.8596754e-05 -3.1077386e-05 -5.0055889e-05 -8.1688384 0 363186 -8.1688384 -8.1688384 5.2964683e-07 -4.4110157e-07 8.0969305e-07 1.220349e-06 -8.1688384 0 Loop time of 10.6174 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 = -8.16853835193 -8.16883837706 -8.16883837706 Force two-norm initial, final = 0.0655302 5.5599e-09 Force max component initial, final = 0.0634265 3.28327e-09 Final line search alpha, max atom move = 1 3.28327e-09 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 95.45 Neigh | 0.047785 | 0.047785 | 0.047785 | 0.0 | 0.45 Comm | 0.086966 | 0.086966 | 0.086966 | 0.0 | 0.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.21 Other | | 0.326 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 363186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363186 -8.1655541 -8.1655541 6.4241033 -2.220447 1.9686971 19.52406 -8.1655541 0 363200 -8.1657226 -8.1657226 -1.0155997 0.060572831 -1.5881382 -1.5192337 -8.1657226 0 363300 -8.1657618 -8.1657618 -0.029679811 -0.042585694 0.02280638 -0.06926012 -8.1657618 0 363400 -8.1657621 -8.1657621 0.027421804 0.015224677 0.065563697 0.0014770375 -8.1657621 0 363500 -8.1657622 -8.1657622 0.038310127 0.024569861 0.058075418 0.032285102 -8.1657622 0 363600 -8.1657622 -8.1657622 0.00048969529 -0.00064405544 -0.00039707445 0.0025102158 -8.1657622 0 363644 -8.1657622 -8.1657622 -0.00037514166 0.00093005039 -0.0011440148 -0.00091146054 -8.1657622 0 Loop time of 7.31115 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 = -8.16555406493 -8.16576216025 -8.16576216025 Force two-norm initial, final = 0.0542823 4.86131e-06 Force max component initial, final = 0.0525483 3.07992e-06 Final line search alpha, max atom move = 1 3.07992e-06 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9827 | 6.9827 | 6.9827 | 0.0 | 95.51 Neigh | 0.080413 | 0.080413 | 0.080413 | 0.0 | 1.10 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 0.52 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.2085 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 363644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363644 -8.1632403 -8.1632403 4.9643664 -1.779775 1.4960435 15.176831 -8.1632403 0 363700 -8.163364 -8.163364 -0.44523654 -0.35159055 -0.8022188 -0.18190028 -8.163364 0 363800 -8.163368 -8.163368 -0.10230922 -0.11030066 -0.11533242 -0.081294576 -8.163368 0 363900 -8.1633681 -8.1633681 0.02960534 0.019791177 0.023350131 0.045674711 -8.1633681 0 364000 -8.1633681 -8.1633681 0.014939904 0.020815955 0.013637971 0.010365784 -8.1633681 0 364100 -8.1633681 -8.1633681 -0.009736482 -0.0081348847 -0.0089630547 -0.012111507 -8.1633681 0 364200 -8.1633681 -8.1633681 0.00039235619 0.0019030247 -0.00051019203 -0.00021576413 -8.1633681 0 364300 -8.1633681 -8.1633681 9.2937654e-06 0.00010313713 -9.2403824e-05 1.7147995e-05 -8.1633681 0 364348 -8.1633681 -8.1633681 -3.2003847e-07 -2.637863e-06 1.4419476e-06 2.358e-07 -8.1633681 0 Loop time of 11.241 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16324026349 -8.16336812316 -8.16336812316 Force two-norm initial, final = 0.0422075 1.83741e-08 Force max component initial, final = 0.0408604 7.10384e-09 Final line search alpha, max atom move = 0.5 3.55192e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 94.32 Neigh | 0.046456 | 0.046456 | 0.046456 | 0.0 | 0.41 Comm | 0.21527 | 0.21527 | 0.21527 | 0.0 | 1.91 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Other | | 0.3752 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 14 Dangerous builds = 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 : 364348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364348 -8.1615985 -8.1615985 3.4984073 -1.3124422 1.032392 10.775272 -8.1615985 0 364400 -8.1616623 -8.1616623 -0.095570299 -0.1499075 -0.20786438 0.071060977 -8.1616623 0 364500 -8.1616638 -8.1616638 -0.0098325458 -0.09226537 -0.10452785 0.16729558 -8.1616638 0 364600 -8.1616639 -8.1616639 0.00037798183 -0.094576456 -0.065388526 0.16109893 -8.1616639 0 364700 -8.161664 -8.161664 -0.070555514 -0.098515995 -0.085141048 -0.028009498 -8.161664 0 364800 -8.1616641 -8.1616641 -0.0022500697 -0.0015012805 -0.00096116623 -0.0042877623 -8.1616641 0 364900 -8.1616641 -8.1616641 -0.0012299136 -0.00056393086 -0.00090482022 -0.0022209898 -8.1616641 0 365000 -8.1616641 -8.1616641 -6.1899566e-05 -4.4840086e-05 -3.3865795e-05 -0.00010699282 -8.1616641 0 365069 -8.1616641 -8.1616641 -3.8509501e-07 9.4452822e-07 9.2455846e-07 -3.0243717e-06 -8.1616641 0 Loop time of 11.4486 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16159847783 -8.16166406614 -8.16166406614 Force two-norm initial, final = 0.0299769 1.12306e-08 Force max component initial, final = 0.0290173 8.14445e-09 Final line search alpha, max atom move = 0.5 4.07223e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.676 | 10.676 | 10.676 | 0.0 | 93.25 Neigh | 0.025883 | 0.025883 | 0.025883 | 0.0 | 0.23 Comm | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.95 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.021995 | 0.021995 | 0.021995 | 0.0 | 0.19 Other | | 0.6158 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 365069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365069 -8.1606179 -8.1606179 2.0756277 -0.81356898 0.59733776 6.4431143 -8.1606179 0 365100 -8.1606396 -8.1606396 -0.11043136 -0.23563692 -0.14849152 0.052834352 -8.1606396 0 365200 -8.1606416 -8.1606416 -0.054227464 0.00099950393 0.0087860868 -0.17246798 -8.1606416 0 365300 -8.1606418 -8.1606418 0.034831274 0.041434702 0.046502838 0.016556283 -8.1606418 0 365400 -8.1606418 -8.1606418 0.0072900434 -0.0088446984 0.0044752853 0.026239543 -8.1606418 0 365500 -8.1606418 -8.1606418 0.00076269621 0.0038843146 0.00055558054 -0.0021518065 -8.1606418 0 365563 -8.1606418 -8.1606418 -1.5507839e-05 -4.7651381e-05 -1.8949721e-05 2.0077584e-05 -8.1606418 0 Loop time of 7.84848 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 = -8.16061790422 -8.16064178372 -8.16064178372 Force two-norm initial, final = 0.0179303 2.30537e-07 Force max component initial, final = 0.0173541 1.28361e-07 Final line search alpha, max atom move = 1 1.28361e-07 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4007 | 7.4007 | 7.4007 | 0.0 | 94.29 Neigh | 0.020391 | 0.020391 | 0.020391 | 0.0 | 0.26 Comm | 0.15758 | 0.15758 | 0.15758 | 0.0 | 2.01 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.01 Other | | 0.2686 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 365563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365563 -8.1602917 -8.1602917 0.71067111 -0.2801433 0.2044068 2.2077498 -8.1602917 0 365600 -8.1602945 -8.1602945 -0.020170059 -0.031390857 -0.023317448 -0.005801872 -8.1602945 0 365700 -8.1602946 -8.1602946 -0.00061313558 -0.00097506899 -0.0001903406 -0.00067399714 -8.1602946 0 365748 -8.1602946 -8.1602946 0.00021657739 0.00019866242 0.00039431285 5.6756904e-05 -8.1602946 0 Loop time of 2.94545 on 1 procs for 185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16029168655 -8.1602945675 -8.1602945675 Force two-norm initial, final = 0.00614622 1.4705e-06 Force max component initial, final = 0.00594705 1.0622e-06 Final line search alpha, max atom move = 1 1.0622e-06 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7357 | 2.7357 | 2.7357 | 0.0 | 92.88 Neigh | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.05 Comm | 0.047996 | 0.047996 | 0.047996 | 0.0 | 1.63 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Other | | 0.1599 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 365748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365748 -8.1606148 -8.1606148 -0.69268813 0.14787389 -0.17530831 -2.05063 -8.1606148 0 365800 -8.1606171 -8.1606171 -0.035783681 -0.070655874 0.016158943 -0.052854112 -8.1606171 0 365900 -8.1606171 -8.1606171 -0.018633751 -0.02639068 -0.040500843 0.010990271 -8.1606171 0 366000 -8.1606171 -8.1606171 0.003402125 0.0032217552 -0.0024869448 0.0094715646 -8.1606171 0 366100 -8.1606171 -8.1606171 -5.9274329e-05 -3.6982311e-05 0.00018040873 -0.00032124941 -8.1606171 0 366200 -8.1606171 -8.1606171 0.00022772789 0.00064442774 0.00046848047 -0.00042972453 -8.1606171 0 366300 -8.1606171 -8.1606171 0.00016438723 0.00046395459 0.00010932157 -8.0114466e-05 -8.1606171 0 366400 -8.1606171 -8.1606171 2.1002196e-05 7.9477515e-05 4.2627018e-05 -5.9097945e-05 -8.1606171 0 366477 -8.1606171 -8.1606171 -1.6087319e-06 -4.5491011e-05 -9.1114081e-08 4.075593e-05 -8.1606171 0 Loop time of 11.5282 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16061479367 -8.16061710072 -8.16061710072 Force two-norm initial, final = 0.0056603 2.17016e-07 Force max component initial, final = 0.00552402 1.2254e-07 Final line search alpha, max atom move = 1 1.2254e-07 Iterations, force evaluations = 729 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33379 | 0.33379 | 0.33379 | 0.0 | 2.90 Output | 0.01655 | 0.01655 | 0.01655 | 0.0 | 0.14 Modify | 0.021913 | 0.021913 | 0.021913 | 0.0 | 0.19 Other | | 0.4618 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 366477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366477 -8.1615879 -8.1615879 -1.9877462 0.64263854 -0.54401179 -6.0618653 -8.1615879 0 366500 -8.1616074 -8.1616074 -0.28816368 -0.38005007 -0.17045366 -0.31398732 -8.1616074 0 366600 -8.1616095 -8.1616095 0.030829743 -0.11413345 0.14542047 0.061202217 -8.1616095 0 366700 -8.1616095 -8.1616095 0.0071383678 0.0069989577 0.0081701805 0.0062459652 -8.1616095 0 366800 -8.1616095 -8.1616095 0.0020954177 0.01141757 -0.0040169661 -0.0011143511 -8.1616095 0 366900 -8.1616095 -8.1616095 -0.00023740687 0.00070702851 0.00016860495 -0.0015878541 -8.1616095 0 367000 -8.1616095 -8.1616095 0.00049100689 -1.7277061e-05 0.0021232457 -0.00063294797 -8.1616095 0 367065 -8.1616095 -8.1616095 -0.00021021985 -0.00076134927 -0.00013843041 0.00026912013 -8.1616095 0 Loop time of 9.31491 on 1 procs for 588 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 = -8.16158790129 -8.16160951225 -8.16160951225 Force two-norm initial, final = 0.016812 2.23483e-06 Force max component initial, final = 0.016329 2.05063e-06 Final line search alpha, max atom move = 1 2.05063e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4339 | 8.4339 | 8.4339 | 0.0 | 90.54 Neigh | 0.023089 | 0.023089 | 0.023089 | 0.0 | 0.25 Comm | 0.18137 | 0.18137 | 0.18137 | 0.0 | 1.95 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.01759 | 0.01759 | 0.01759 | 0.0 | 0.19 Other | | 0.6588 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 367065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367065 -8.1632196 -8.1632196 -3.2626006 1.0861883 -0.92350639 -9.9504836 -8.1632196 0 367100 -8.1632766 -8.1632766 0.11637784 0.053322986 0.029623563 0.26618699 -8.1632766 0 367200 -8.1632795 -8.1632795 0.0069314663 0.0099954543 0.0089680745 0.0018308702 -8.1632795 0 367300 -8.1632796 -8.1632796 -0.010273471 -0.0071601975 -0.006983399 -0.016676815 -8.1632796 0 367353 -8.1632796 -8.1632796 -0.0011015409 -0.00080544697 -0.0009823647 -0.0015168109 -8.1632796 0 Loop time of 4.59401 on 1 procs for 288 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 = -8.1632195676 -8.16327955059 -8.16327955059 Force two-norm initial, final = 0.0276219 5.33786e-06 Force max component initial, final = 0.026801 4.08544e-06 Final line search alpha, max atom move = 1 4.08544e-06 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2549 | 4.2549 | 4.2549 | 0.0 | 92.62 Neigh | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.45 Comm | 0.072305 | 0.072305 | 0.072305 | 0.0 | 1.57 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.02 Other | | 0.2455 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 367353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367353 -8.165521 -8.165521 -4.5085564 1.4765681 -1.3151474 -13.68709 -8.165521 0 367400 -8.1656266 -8.1656266 -0.24739783 -1.1766285 0.16865069 0.26578436 -8.1656266 0 367500 -8.1656339 -8.1656339 -0.25816158 -0.60315016 -0.34298185 0.17164726 -8.1656339 0 367600 -8.1656366 -8.1656366 -0.039759538 0.091733337 -0.24865099 0.037639034 -8.1656366 0 367700 -8.165637 -8.165637 -0.042633506 0.060920179 -0.044496774 -0.14432392 -8.165637 0 367800 -8.1656372 -8.1656372 0.042056919 -0.024387378 0.098287154 0.05227098 -8.1656372 0 367900 -8.1656372 -8.1656372 0.012395855 0.004165359 0.018475391 0.014546816 -8.1656372 0 368000 -8.1656372 -8.1656372 0.014701293 0.0074625704 0.028525509 0.0081158 -8.1656372 0 368100 -8.1656372 -8.1656372 -0.0077346997 -0.0023180049 -0.01286204 -0.0080240544 -8.1656372 0 368200 -8.1656372 -8.1656372 0.0034528962 0.0023819021 0.0054794587 0.0024973279 -8.1656372 0 368300 -8.1656372 -8.1656372 -0.0027990102 -0.001249329 -0.0081999843 0.0010522827 -8.1656372 0 368367 -8.1656372 -8.1656372 -0.0013728356 -0.0010904512 -0.0010823198 -0.0019457359 -8.1656372 0 Loop time of 16.1726 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 = -8.16552103407 -8.16563721101 -8.16563721101 Force two-norm initial, final = 0.0380058 6.69535e-06 Force max component initial, final = 0.0368588 5.23982e-06 Final line search alpha, max atom move = 1 5.23982e-06 Iterations, force evaluations = 1014 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.104 | 15.104 | 15.104 | 0.0 | 93.39 Neigh | 0.0084972 | 0.0084972 | 0.0084972 | 0.0 | 0.05 Comm | 0.34105 | 0.34105 | 0.34105 | 0.0 | 2.11 Output | 0.01657 | 0.01657 | 0.01657 | 0.0 | 0.10 Modify | 0.018539 | 0.018539 | 0.018539 | 0.0 | 0.11 Other | | 0.684 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 368367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368367 -8.1684924 -8.1684924 -5.6732177 1.8606306 -1.6887472 -17.191537 -8.1684924 0 368400 -8.1686674 -8.1686674 -0.40320467 0.25903937 -0.029024616 -1.4396288 -8.1686674 0 368500 -8.1686779 -8.1686779 -0.5413708 -1.2882867 -0.53096062 0.19513489 -8.1686779 0 368600 -8.1686793 -8.1686793 0.000518062 0.05235014 0.0087566644 -0.059552618 -8.1686793 0 368700 -8.1686794 -8.1686794 -0.039764118 -0.061729491 -0.050134566 -0.0074282986 -8.1686794 0 368800 -8.1686794 -8.1686794 -0.0015731705 -0.00033272624 0.0003453832 -0.0047321684 -8.1686794 0 368900 -8.1686794 -8.1686794 -2.8921525e-05 -7.5157213e-05 -5.9449319e-06 -5.6624318e-06 -8.1686794 0 369000 -8.1686794 -8.1686794 6.9229628e-06 1.1064456e-05 -1.5276436e-06 1.1232076e-05 -8.1686794 0 369073 -8.1686794 -8.1686794 -1.2941168e-10 -9.2860497e-10 8.8552213e-10 -3.451522e-10 -8.1686794 0 Loop time of 11.3097 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16849235654 -8.16867937446 -8.16867937446 Force two-norm initial, final = 0.0477505 1.04941e-10 Force max component initial, final = 0.046285 2.59807e-11 Final line search alpha, max atom move = 0.5 1.29903e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 93.27 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 0.98 Comm | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.44 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.19 Other | | 0.4654 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 19 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 : 369073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369073 -8.1721068 -8.1721068 -6.7319708 2.1824871 -2.0597221 -20.318677 -8.1721068 0 369100 -8.172349 -8.172349 0.45774469 0.36075712 -1.0801216 2.0925986 -8.172349 0 369200 -8.1723696 -8.1723696 -0.42142484 -0.49880644 -0.2229264 -0.54254169 -8.1723696 0 369300 -8.172372 -8.172372 -0.15865612 -0.065539534 -0.10909856 -0.30133027 -8.172372 0 369400 -8.1723727 -8.1723727 -0.16716531 0.078264705 -0.24006963 -0.33969102 -8.1723727 0 369500 -8.1723732 -8.1723732 -0.00071556729 -0.015384806 0.0057271805 0.0075109239 -8.1723732 0 369600 -8.1723732 -8.1723732 -0.0063982363 0.0035310355 -0.0090617579 -0.013663986 -8.1723732 0 369700 -8.1723732 -8.1723732 0.00011947433 0.0012840764 0.00052584428 -0.0014514977 -8.1723732 0 369794 -8.1723732 -8.1723732 2.6881184e-07 -9.713879e-07 1.6291668e-05 -1.4513845e-05 -8.1723732 0 Loop time of 11.548 on 1 procs for 721 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 = -8.17210679023 -8.17237324526 -8.17237324526 Force two-norm initial, final = 0.0564501 2.22345e-07 Force max component initial, final = 0.0546876 4.38351e-08 Final line search alpha, max atom move = 0.5 2.19176e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 94.58 Neigh | 0.088648 | 0.088648 | 0.088648 | 0.0 | 0.77 Comm | 0.17524 | 0.17524 | 0.17524 | 0.0 | 1.52 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.01 Other | | 0.36 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 369794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369794 -8.1762841 -8.1762841 -7.610002 2.3608565 -2.4144626 -22.7764 -8.1762841 0 369800 -8.1765118 -8.1765118 -2.0205023 -2.2252422 -1.9403072 -1.8959574 -8.1765118 0 369900 -8.1766222 -8.1766222 0.77919098 0.63265584 0.49217074 1.2127464 -8.1766222 0 370000 -8.1766254 -8.1766254 -0.0043489602 -0.0052791027 -0.055351584 0.047583807 -8.1766254 0 370100 -8.1766255 -8.1766255 0.027800519 0.038743694 0.023027184 0.021630678 -8.1766255 0 370200 -8.1766255 -8.1766255 -0.0013555441 -0.01246681 0.028652058 -0.02025188 -8.1766255 0 370300 -8.1766255 -8.1766255 -0.0045043098 -0.0054204352 -0.0044786498 -0.0036138443 -8.1766255 0 370400 -8.1766255 -8.1766255 -0.00012452386 -0.00037706151 -5.3146613e-06 8.804599e-06 -8.1766255 0 370489 -8.1766255 -8.1766255 -3.5973063e-06 -1.7189512e-06 -3.3427332e-06 -5.7302346e-06 -8.1766255 0 Loop time of 11.1184 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 = -8.17628408427 -8.17662553036 -8.17662553036 Force two-norm initial, final = 0.063288 2.5284e-08 Force max component initial, final = 0.0612808 1.54179e-08 Final line search alpha, max atom move = 1 1.54179e-08 Iterations, force evaluations = 695 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 95.26 Neigh | 0.055931 | 0.055931 | 0.055931 | 0.0 | 0.50 Comm | 0.047671 | 0.047671 | 0.047671 | 0.0 | 0.43 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.017786 | 0.017786 | 0.017786 | 0.0 | 0.16 Other | | 0.4054 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370489 -8.180842 -8.180842 -8.1217818 2.4427836 -2.7088069 -24.099322 -8.180842 0 370500 -8.1811554 -8.1811554 2.2738548 4.5399274 3.6806298 -1.3989929 -8.1811554 0 370600 -8.181231 -8.181231 -0.0072572539 -0.037911008 0.12221379 -0.10607455 -8.181231 0 370700 -8.1812311 -8.1812311 -0.050321597 -0.041526902 -0.10802816 -0.0014097323 -8.1812311 0 370800 -8.1812312 -8.1812312 0.005965558 0.0069405447 0.0053989805 0.0055571488 -8.1812312 0 370900 -8.1812312 -8.1812312 0.00091561876 0.00031530056 0.00056985964 0.0018616961 -8.1812312 0 371000 -8.1812312 -8.1812312 4.0067653e-05 0.00032602922 0.00052039099 -0.00072621726 -8.1812312 0 Loop time of 8.38461 on 1 procs for 511 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 = -8.18084196303 -8.18123117263 -8.18123117263 Force two-norm initial, final = 0.0670005 2.57418e-06 Force max component initial, final = 0.0648146 1.95324e-06 Final line search alpha, max atom move = 1 1.95324e-06 Iterations, force evaluations = 511 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8379 | 7.8379 | 7.8379 | 0.0 | 93.48 Neigh | 0.112 | 0.112 | 0.112 | 0.0 | 1.34 Comm | 0.081562 | 0.081562 | 0.081562 | 0.0 | 0.97 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.3519 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 21 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 : 371000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371000 -8.1854384 -8.1854384 -7.9730658 2.4708688 -2.8175399 -23.572526 -8.1854384 0 371100 -8.1858132 -8.1858132 -0.10878764 -0.088153463 -0.11164664 -0.1265628 -8.1858132 0 371200 -8.1858156 -8.1858156 -0.034433203 -0.030797427 -0.064823466 -0.0076787153 -8.1858156 0 371300 -8.1858157 -8.1858157 0.0036282575 -0.0045069291 -0.0049328147 0.020324516 -8.1858157 0 371400 -8.1858157 -8.1858157 0.010064017 0.007633301 0.010764076 0.011794674 -8.1858157 0 371500 -8.1858157 -8.1858157 0.0013054068 0.0021582802 0.0017650889 -7.1486784e-06 -8.1858157 0 371600 -8.1858157 -8.1858157 0.0002480393 0.0018279933 0.00073290137 -0.0018167768 -8.1858157 0 371700 -8.1858157 -8.1858157 -0.00038049779 0.00018111516 -0.00024803971 -0.0010745688 -8.1858157 0 371800 -8.1858157 -8.1858157 2.2927478e-05 3.7429542e-05 6.0558045e-05 -2.9205152e-05 -8.1858157 0 371900 -8.1858157 -8.1858157 -0.00014290872 -3.5935166e-05 -0.000121954 -0.00027083698 -8.1858157 0 372000 -8.1858157 -8.1858157 -2.1287037e-06 -5.4891513e-06 -5.852103e-06 4.9551431e-06 -8.1858157 0 372100 -8.1858157 -8.1858157 7.7032843e-07 2.117636e-07 -3.6770514e-06 5.7762731e-06 -8.1858157 0 372106 -8.1858157 -8.1858157 2.5932236e-06 4.6435189e-06 2.763387e-06 3.7276497e-07 -8.1858157 0 Loop time of 17.6677 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 = -8.18543844987 -8.18581572195 -8.18581572195 Force two-norm initial, final = 0.0656176 1.45646e-08 Force max component initial, final = 0.0633719 1.24769e-08 Final line search alpha, max atom move = 1 1.24769e-08 Iterations, force evaluations = 1106 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.763 | 16.763 | 16.763 | 0.0 | 94.88 Neigh | 0.076604 | 0.076604 | 0.076604 | 0.0 | 0.43 Comm | 0.20179 | 0.20179 | 0.20179 | 0.0 | 1.14 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.01 Other | | 0.6233 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 23 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 : 372106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372106 -8.1895054 -8.1895054 -6.9206008 2.323498 -2.7287132 -20.356587 -8.1895054 0 372200 -8.1897868 -8.1897868 -0.019397997 0.0027491054 0.005732581 -0.066675676 -8.1897868 0 372300 -8.189787 -8.189787 0.022860032 0.016082636 0.060104273 -0.0076068142 -8.189787 0 372400 -8.1897871 -8.1897871 0.0026602737 -0.0011690072 3.7152224e-05 0.009112676 -8.1897871 0 372500 -8.1897871 -8.1897871 -9.0137171e-05 -0.00066082638 -0.00042885514 0.00081927 -8.1897871 0 372600 -8.1897871 -8.1897871 3.9824566e-05 8.3564628e-05 0.00017503966 -0.00013913059 -8.1897871 0 372648 -8.1897871 -8.1897871 0.00011356744 9.6109631e-05 9.4603502e-05 0.0001499892 -8.1897871 0 Loop time of 8.70129 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18950535421 -8.18978705263 -8.18978705263 Force two-norm initial, final = 0.0568199 5.65456e-07 Force max component initial, final = 0.0547049 4.03099e-07 Final line search alpha, max atom move = 1 4.03099e-07 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1664 | 8.1664 | 8.1664 | 0.0 | 93.85 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 0.30 Comm | 0.15991 | 0.15991 | 0.15991 | 0.0 | 1.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.01 Other | | 0.3479 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 372648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372648 -8.1922557 -8.1922557 -4.6004303 1.8985481 -2.24392 -13.455919 -8.1922557 0 372700 -8.1923746 -8.1923746 0.36202108 0.4185761 0.58442693 0.083060221 -8.1923746 0 372800 -8.1923765 -8.1923765 -0.029741639 0.062770105 -0.064358012 -0.087637011 -8.1923765 0 372900 -8.1923768 -8.1923768 -0.016002826 0.028528808 -0.17494938 0.098412091 -8.1923768 0 373000 -8.1923771 -8.1923771 -0.13076061 -0.057193932 -0.25744514 -0.077642752 -8.1923771 0 373100 -8.1923774 -8.1923774 -0.028259151 -0.034853904 -0.032374886 -0.017548663 -8.1923774 0 373200 -8.1923774 -8.1923774 -0.0021238527 0.00039478328 0.0015879357 -0.008354277 -8.1923774 0 373300 -8.1923774 -8.1923774 0.00029938601 0.00052473483 0.00042695494 -5.3531737e-05 -8.1923774 0 373338 -8.1923774 -8.1923774 0.00045970368 0.0002472234 0.00038448687 0.00074740077 -8.1923774 0 Loop time of 11.0628 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19225569691 -8.19237737785 -8.19237737785 Force two-norm initial, final = 0.0378554 2.37209e-06 Force max component initial, final = 0.0361488 2.00797e-06 Final line search alpha, max atom move = 1 2.00797e-06 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 92.74 Neigh | 0.069805 | 0.069805 | 0.069805 | 0.0 | 0.63 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.94 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.01 Other | | 0.6271 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 373338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373338 -8.1928905 -8.1928905 -0.93449115 1.4062106 -1.3572576 -2.8524264 -8.1928905 0 373400 -8.1928956 -8.1928956 -0.018906582 -0.016634273 0.043592281 -0.083677755 -8.1928956 0 373500 -8.1928959 -8.1928959 -0.0028735567 -0.044650378 -0.095854852 0.13188456 -8.1928959 0 373600 -8.192896 -8.192896 0.037018337 0.025697318 0.0092075711 0.07615012 -8.192896 0 373700 -8.1928961 -8.1928961 -0.0019081646 -0.010294283 -0.0032147871 0.0077845764 -8.1928961 0 373800 -8.1928961 -8.1928961 0.00039328445 0.0028334508 0.00052614303 -0.0021797405 -8.1928961 0 373900 -8.1928961 -8.1928961 -0.00017797363 -0.00040963944 -0.0010049659 0.00088068448 -8.1928961 0 373922 -8.1928961 -8.1928961 -0.00069008278 -0.00035530868 -0.00079346678 -0.00092147289 -8.1928961 0 Loop time of 9.18599 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19289052585 -8.19289606444 -8.19289606444 Force two-norm initial, final = 0.00944585 3.6832e-06 Force max component initial, final = 0.00766137 2.47503e-06 Final line search alpha, max atom move = 1 2.47503e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.514 | 8.514 | 8.514 | 0.0 | 92.68 Neigh | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.24 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 1.13 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.041993 | 0.041993 | 0.041993 | 0.0 | 0.46 Other | | 0.5042 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 373922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373922 -8.1910597 -8.1910597 3.4196449 0.73012167 -0.21152615 9.7403392 -8.1910597 0 374000 -8.1911166 -8.1911166 0.035957499 0.078184485 0.068897412 -0.0392094 -8.1911166 0 374100 -8.1911172 -8.1911172 0.00074255693 -0.0060463805 -0.0035194026 0.011793454 -8.1911172 0 374200 -8.1911172 -8.1911172 0.00047308974 -0.0014946857 -0.00090024499 0.0038141999 -8.1911172 0 374278 -8.1911172 -8.1911172 8.3410243e-05 0.00011346051 0.00013597033 7.9988568e-07 -8.1911172 0 Loop time of 5.47329 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 = -8.19105970501 -8.19111721931 -8.19111721931 Force two-norm initial, final = 0.0268731 5.19226e-07 Force max component initial, final = 0.0261607 3.65241e-07 Final line search alpha, max atom move = 1 3.65241e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0871 | 5.0871 | 5.0871 | 0.0 | 92.94 Neigh | 0.020499 | 0.020499 | 0.020499 | 0.0 | 0.37 Comm | 0.087149 | 0.087149 | 0.087149 | 0.0 | 1.59 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.01 Other | | 0.2777 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374278 -8.1871751 -8.1871751 7.3423553 -0.071269657 0.88675285 21.211583 -8.1871751 0 374300 -8.1874049 -8.1874049 -1.3549264 -0.75390027 -1.6010997 -1.7097793 -8.1874049 0 374400 -8.1874344 -8.1874344 0.0010422365 0.018042181 -0.013163154 -0.0017523176 -8.1874344 0 374500 -8.1874345 -8.1874345 -0.0076208613 -0.029271952 -0.0059198144 0.012329183 -8.1874345 0 374600 -8.1874345 -8.1874345 0.002441117 0.0059895875 0.0024023172 -0.0010685538 -8.1874345 0 374700 -8.1874345 -8.1874345 1.4139526e-06 0.0015799938 -0.0041514418 0.0025756899 -8.1874345 0 374752 -8.1874345 -8.1874345 -1.7688409e-05 -2.5053734e-05 -1.7504555e-05 -1.0506937e-05 -8.1874345 0 Loop time of 7.49618 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 = -8.18717505821 -8.18743449063 -8.18743449063 Force two-norm initial, final = 0.0584027 1.12075e-07 Force max component initial, final = 0.0569781 6.73257e-08 Final line search alpha, max atom move = 1 6.73257e-08 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9864 | 6.9864 | 6.9864 | 0.0 | 93.20 Neigh | 0.069543 | 0.069543 | 0.069543 | 0.0 | 0.93 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 1.33 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.339 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 374752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374752 -8.1821456 -8.1821456 9.8349105 -1.0177948 1.6571031 28.865423 -8.1821456 0 374800 -8.1825921 -8.1825921 0.053476974 -0.80322906 -0.25361853 1.2172785 -8.1825921 0 374900 -8.1826043 -8.1826043 -0.23171128 -0.68560568 0.44596488 -0.45549305 -8.1826043 0 375000 -8.182606 -8.182606 0.033720472 0.14360716 -0.048049758 0.0056040169 -8.182606 0 375100 -8.1826067 -8.1826067 -0.024137164 -0.079178 0.058521672 -0.051755163 -8.1826067 0 375200 -8.1826071 -8.1826071 -0.023009587 -0.031905919 -0.094394066 0.057271225 -8.1826071 0 375300 -8.1826071 -8.1826071 -0.023812437 -0.025693496 -0.0044520686 -0.041291746 -8.1826071 0 375400 -8.1826072 -8.1826072 0.014763816 0.017305363 0.032297825 -0.00531174 -8.1826072 0 375500 -8.1826072 -8.1826072 -0.0057233668 -0.0082792159 -0.005804869 -0.0030860156 -8.1826072 0 375600 -8.1826072 -8.1826072 0.0034530996 0.0064669455 5.8588326e-05 0.0038337649 -8.1826072 0 375700 -8.1826072 -8.1826072 0.00024000981 0.0011687231 -0.00083137792 0.00038268427 -8.1826072 0 375800 -8.1826072 -8.1826072 -2.0537956e-05 2.9972022e-05 2.1907742e-05 -0.00011349363 -8.1826072 0 375814 -8.1826072 -8.1826072 -2.9339487e-07 -5.1610175e-05 5.4484278e-05 -3.7542874e-06 -8.1826072 0 Loop time of 17.0315 on 1 procs for 1062 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18214559537 -8.18260717468 -8.18260717468 Force two-norm initial, final = 0.0795807 3.07981e-07 Force max component initial, final = 0.0775608 1.46449e-07 Final line search alpha, max atom move = 0.5 7.32243e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.035 | 16.035 | 16.035 | 0.0 | 94.15 Neigh | 0.04081 | 0.04081 | 0.04081 | 0.0 | 0.24 Comm | 0.22844 | 0.22844 | 0.22844 | 0.0 | 1.34 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.059391 | 0.059391 | 0.059391 | 0.0 | 0.35 Other | | 0.668 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 375814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375814 -8.1768278 -8.1768278 10.819939 -1.7461965 1.9893762 32.216637 -8.1768278 0 375900 -8.1773785 -8.1773785 -0.066687871 -0.10231989 0.11421222 -0.21195594 -8.1773785 0 376000 -8.1773843 -8.1773843 0.25472591 0.49228212 0.13129208 0.14060353 -8.1773843 0 376100 -8.1773859 -8.1773859 0.052119784 0.10992682 0.062327777 -0.015895239 -8.1773859 0 376200 -8.1773865 -8.1773865 -0.017683567 -0.020893038 -0.0010330116 -0.03112465 -8.1773865 0 376300 -8.1773865 -8.1773865 0.0056170461 0.0036481859 0.0038137882 0.0093891643 -8.1773865 0 376400 -8.1773865 -8.1773865 -2.1410938e-05 3.7122703e-05 -9.0208902e-05 -1.1146615e-05 -8.1773865 0 376415 -8.1773865 -8.1773865 -0.00032686227 -0.0013483217 0.0006412297 -0.00027349479 -8.1773865 0 Loop time of 9.68674 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 = -8.1768278069 -8.17738652472 -8.17738652472 Force two-norm initial, final = 0.0889026 4.09201e-06 Force max component initial, final = 0.0866004 3.6265e-06 Final line search alpha, max atom move = 1 3.6265e-06 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1698 | 9.1698 | 9.1698 | 0.0 | 94.66 Neigh | 0.11275 | 0.11275 | 0.11275 | 0.0 | 1.16 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 1.17 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.01 Other | | 0.2891 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 376415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376415 -8.1717626 -8.1717626 10.690873 -2.1082286 2.0429612 32.137885 -8.1717626 0 376500 -8.1723075 -8.1723075 0.032726983 -0.14432409 0.075686607 0.16681843 -8.1723075 0 376600 -8.1723098 -8.1723098 -0.00037297038 0.013461496 0.0056548716 -0.020235278 -8.1723098 0 376700 -8.1723099 -8.1723099 -0.002938426 -0.0026317233 -0.0038616175 -0.0023219372 -8.1723099 0 376755 -8.1723099 -8.1723099 -0.00020794174 -0.00019165195 -0.00015078532 -0.00028138794 -8.1723099 0 Loop time of 5.46299 on 1 procs for 340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17176256645 -8.17230985821 -8.17230985821 Force two-norm initial, final = 0.0887394 1.16988e-06 Force max component initial, final = 0.0864283 7.56702e-07 Final line search alpha, max atom move = 1 7.56702e-07 Iterations, force evaluations = 340 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1488 | 5.1488 | 5.1488 | 0.0 | 94.25 Neigh | 0.02435 | 0.02435 | 0.02435 | 0.0 | 0.45 Comm | 0.11555 | 0.11555 | 0.11555 | 0.0 | 2.12 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.01 Other | | 0.1734 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 376755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376755 -8.1672248 -8.1672248 9.8309841 -2.208164 1.9111925 29.789924 -8.1672248 0 376800 -8.1676733 -8.1676733 -0.055421367 0.094966983 -0.032099818 -0.22913127 -8.1676733 0 376900 -8.1676912 -8.1676912 0.010641216 0.037517843 -0.39540164 0.38980744 -8.1676912 0 377000 -8.1676928 -8.1676928 0.084497336 0.029940643 0.14612635 0.077425011 -8.1676928 0 377100 -8.1676929 -8.1676929 -0.0097069011 -0.080010952 0.091207886 -0.040317637 -8.1676929 0 377200 -8.167693 -8.167693 0.00065029388 0.00022740499 0.00055075904 0.0011727176 -8.167693 0 377205 -8.167693 -8.167693 -4.4675664e-05 -2.5657475e-05 -0.00010269449 -5.6750327e-06 -8.167693 0 Loop time of 7.26748 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16722478139 -8.16769298237 -8.16769298237 Force two-norm initial, final = 0.0822963 4.19945e-07 Force max component initial, final = 0.0801515 2.76415e-07 Final line search alpha, max atom move = 0.5 1.38207e-07 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9062 | 6.9062 | 6.9062 | 0.0 | 95.03 Neigh | 0.086899 | 0.086899 | 0.086899 | 0.0 | 1.20 Comm | 0.099292 | 0.099292 | 0.099292 | 0.0 | 1.37 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.1739 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 377205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377205 -8.1633303 -8.1633303 8.5747135 -2.1235887 1.6766272 26.171102 -8.1633303 0 377300 -8.1636913 -8.1636913 -0.95911944 -0.89797381 -1.0030861 -0.9762984 -8.1636913 0 377400 -8.1636929 -8.1636929 -0.0087192164 -0.046567595 -0.037567386 0.057977332 -8.1636929 0 377500 -8.163693 -8.163693 0.040931521 0.039528954 0.04339825 0.039867361 -8.163693 0 377600 -8.163693 -8.163693 -0.00083235593 0.0046454566 -0.031115042 0.023972518 -8.163693 0 377700 -8.163693 -8.163693 -0.00084505106 -0.00030606198 0.0013138616 -0.0035429528 -8.163693 0 377800 -8.163693 -8.163693 0.00031358191 -0.00029260753 0.00022310017 0.0010102531 -8.163693 0 377900 -8.163693 -8.163693 -1.8974394e-05 -2.5352799e-06 -1.9229828e-05 -3.5158075e-05 -8.163693 0 377911 -8.163693 -8.163693 -1.3394794e-09 7.1604921e-08 -6.4943751e-08 -1.0679609e-08 -8.163693 0 Loop time of 11.2816 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1633303326 -8.16369302485 -8.16369302485 Force two-norm initial, final = 0.07233 7.34506e-09 Force max component initial, final = 0.0704464 1.79119e-09 Final line search alpha, max atom move = 0.5 8.95594e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 94.45 Neigh | 0.028921 | 0.028921 | 0.028921 | 0.0 | 0.26 Comm | 0.14999 | 0.14999 | 0.14999 | 0.0 | 1.33 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.01 Other | | 0.445 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 377911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377911 -8.1601173 -8.1601173 7.1137425 -1.9655646 1.387088 21.919704 -8.1601173 0 378000 -8.1603708 -8.1603708 0.27569788 0.023201741 0.89180227 -0.087910384 -8.1603708 0 378100 -8.1603728 -8.1603728 0.064153394 0.21880217 0.022785059 -0.049127051 -8.1603728 0 378200 -8.1603738 -8.1603738 0.0012823237 0.0020188326 -0.0006830628 0.0025112012 -8.1603738 0 378300 -8.1603738 -8.1603738 -0.0060042791 -0.0078135167 -0.0062584062 -0.0039409143 -8.1603738 0 378400 -8.1603738 -8.1603738 0.00024148166 0.00020862526 -0.00026718629 0.000783006 -8.1603738 0 378500 -8.1603738 -8.1603738 9.6023607e-07 2.5395902e-06 2.2906266e-06 -1.9495087e-06 -8.1603738 0 378600 -8.1603738 -8.1603738 -7.5529911e-07 -1.2147267e-06 -7.9976306e-07 -2.5140758e-07 -8.1603738 0 378617 -8.1603738 -8.1603738 1.3551972e-09 3.4154977e-09 -1.9857243e-10 8.486663e-10 -8.1603738 0 Loop time of 11.2746 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16011732195 -8.16037384466 -8.16037384466 Force two-norm initial, final = 0.0606163 4.5829e-10 Force max component initial, final = 0.0590267 1.21471e-10 Final line search alpha, max atom move = 0.5 6.07355e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.707 | 10.707 | 10.707 | 0.0 | 94.97 Neigh | 0.043695 | 0.043695 | 0.043695 | 0.0 | 0.39 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 1.26 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.3798 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 378617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378617 -8.1575794 -8.1575794 5.6010065 -1.6708587 1.0877375 17.386141 -8.1575794 0 378700 -8.1577423 -8.1577423 0.40525334 0.47903657 -0.20462125 0.94134469 -8.1577423 0 378800 -8.1577432 -8.1577432 0.10817828 0.22657099 0.10810608 -0.010142224 -8.1577432 0 378900 -8.1577433 -8.1577433 0.036289863 0.024148589 0.080380606 0.0043403949 -8.1577433 0 379000 -8.1577435 -8.1577435 0.00026888455 0.001974877 0.0028198663 -0.0039880897 -8.1577435 0 379100 -8.1577435 -8.1577435 -0.0023256386 -0.0025092659 -0.00262574 -0.0018419098 -8.1577435 0 379200 -8.1577435 -8.1577435 3.7431535e-06 -0.00041241341 -0.00030406703 0.0007277099 -8.1577435 0 379300 -8.1577435 -8.1577435 0.00015288528 0.00018861921 0.00013439275 0.00013564388 -8.1577435 0 379323 -8.1577435 -8.1577435 -3.1203666e-10 -8.1493929e-08 5.1694674e-08 2.8863145e-08 -8.1577435 0 Loop time of 11.2639 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15757938156 -8.15774350422 -8.15774350422 Force two-norm initial, final = 0.0481097 5.32209e-08 Force max component initial, final = 0.0468348 1.2226e-08 Final line search alpha, max atom move = 0.5 6.11299e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.675 | 10.675 | 10.675 | 0.0 | 94.77 Neigh | 0.0084183 | 0.0084183 | 0.0084183 | 0.0 | 0.07 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.97 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.01 Other | | 0.4694 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379323 -8.1556981 -8.1556981 4.17118 -1.2564917 0.81467055 12.955361 -8.1556981 0 379400 -8.1557898 -8.1557898 0.5469566 0.24306259 0.89934161 0.49846559 -8.1557898 0 379500 -8.1557905 -8.1557905 0.028463547 0.034364415 -0.0085417977 0.059568025 -8.1557905 0 379600 -8.1557905 -8.1557905 0.00082578773 0.0063364539 -0.0043231225 0.0004640318 -8.1557905 0 379700 -8.1557905 -8.1557905 -0.00062002817 -0.00063767618 -0.00066403334 -0.000558375 -8.1557905 0 379752 -8.1557905 -8.1557905 -0.00015293382 -0.00021053195 -0.00021218017 -3.6089339e-05 -8.1557905 0 Loop time of 6.87883 on 1 procs for 429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1556981418 -8.15579050256 -8.15579050256 Force two-norm initial, final = 0.0358507 9.55991e-07 Force max component initial, final = 0.034909 5.71846e-07 Final line search alpha, max atom move = 1 5.71846e-07 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3323 | 6.3323 | 6.3323 | 0.0 | 92.05 Neigh | 0.046544 | 0.046544 | 0.046544 | 0.0 | 0.68 Comm | 0.13512 | 0.13512 | 0.13512 | 0.0 | 1.96 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.01 Other | | 0.3638 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 379752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379752 -8.1544572 -8.1544572 2.7514229 -0.84269695 0.53758274 8.5593829 -8.1544572 0 379800 -8.1544968 -8.1544968 -0.046390451 0.23591255 0.8148731 -1.189957 -8.1544968 0 379900 -8.1544982 -8.1544982 -0.025381045 -0.084665151 0.066943416 -0.058421402 -8.1544982 0 380000 -8.1544982 -8.1544982 0.0017877458 -0.050220381 0.048479797 0.0071038212 -8.1544982 0 380100 -8.1544983 -8.1544983 -0.002839854 -0.0083629507 -0.0013357774 0.0011791662 -8.1544983 0 380200 -8.1544983 -8.1544983 -0.00070644173 0.00080214119 -0.0018526784 -0.001068788 -8.1544983 0 380285 -8.1544983 -8.1544983 1.2108876e-07 -1.0173293e-07 4.4201739e-07 2.2981828e-08 -8.1544983 0 Loop time of 8.43873 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15445718226 -8.15449825371 -8.15449825371 Force two-norm initial, final = 0.0236898 4.69554e-09 Force max component initial, final = 0.0230688 1.19146e-09 Final line search alpha, max atom move = 0.5 5.95731e-10 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.131 | 8.131 | 8.131 | 0.0 | 96.35 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.31 Comm | 0.077521 | 0.077521 | 0.077521 | 0.0 | 0.92 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.2031 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 380285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380285 -8.1538408 -8.1538408 1.3125852 -0.49859231 0.24283524 4.1935126 -8.1538408 0 380300 -8.1538496 -8.1538496 -0.55869186 -1.215775 -0.52931649 0.069015969 -8.1538496 0 380400 -8.1538508 -8.1538508 0.099048313 0.047913396 0.13858858 0.11064296 -8.1538508 0 380500 -8.153851 -8.153851 -0.025535326 0.03666181 0.025056688 -0.13832448 -8.153851 0 380600 -8.153851 -8.153851 -0.0046150537 -0.0033102706 -0.013492825 0.0029579342 -8.153851 0 380700 -8.153851 -8.153851 -0.0021065279 0.0036083352 -0.0079849646 -0.0019429543 -8.153851 0 380800 -8.153851 -8.153851 0.00034798656 0.0013276539 -0.00057421586 0.00029052161 -8.153851 0 380900 -8.153851 -8.153851 3.5928426e-05 4.0172449e-05 1.977514e-05 4.7837689e-05 -8.153851 0 380965 -8.153851 -8.153851 -1.160525e-06 8.1620576e-08 -1.5188764e-06 -2.0443191e-06 -8.153851 0 Loop time of 10.7974 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15384082823 -8.15385104143 -8.15385104143 Force two-norm initial, final = 0.0116345 7.21475e-09 Force max component initial, final = 0.0113038 5.51055e-09 Final line search alpha, max atom move = 1 5.51055e-09 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.18 | 10.18 | 10.18 | 0.0 | 94.28 Neigh | 0.023077 | 0.023077 | 0.023077 | 0.0 | 0.21 Comm | 0.083017 | 0.083017 | 0.083017 | 0.0 | 0.77 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.01 Other | | 0.5097 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 380965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380965 -8.1538364 -8.1538364 -0.039411366 -0.10664954 0.0050738761 -0.016658434 -8.1538364 0 381000 -8.1538364 -8.1538364 0.00023720913 0.00014345072 0.00026985677 0.00029831991 -8.1538364 0 381100 -8.1538364 -8.1538364 0.00021390308 0.00032496553 0.00017236863 0.00014437506 -8.1538364 0 381200 -8.1538364 -8.1538364 4.2671993e-05 1.8585739e-05 7.7024916e-05 3.2405324e-05 -8.1538364 0 381300 -8.1538364 -8.1538364 9.424883e-06 8.9118263e-06 6.618932e-06 1.2743891e-05 -8.1538364 0 381321 -8.1538364 -8.1538364 6.6912903e-09 -5.6985912e-08 -1.6972879e-08 9.4032662e-08 -8.1538364 0 Loop time of 5.6156 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15383635454 -8.1538363586 -8.1538363586 Force two-norm initial, final = 0.000297262 5.12364e-09 Force max component initial, final = 0.000287499 1.04759e-09 Final line search alpha, max atom move = 0.5 5.23796e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4018 | 5.4018 | 5.4018 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074485 | 0.074485 | 0.074485 | 0.0 | 1.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.01 Other | | 0.1384 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 381321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381321 -8.1544443 -8.1544443 -1.2984971 0.33794362 -0.22264125 -4.0107938 -8.1544443 0 381400 -8.1544534 -8.1544534 0.017002584 0.022179366 0.041991637 -0.01316325 -8.1544534 0 381500 -8.1544535 -8.1544535 -0.024313816 -0.026455718 -0.040244764 -0.0062409667 -8.1544535 0 381600 -8.1544535 -8.1544535 0.0060616844 0.0082910302 0.0066710345 0.0032229885 -8.1544535 0 381700 -8.1544535 -8.1544535 0.0008099282 0.00058128525 0.00057301739 0.001275482 -8.1544535 0 381731 -8.1544535 -8.1544535 1.6735893e-05 -1.2011253e-05 -0.00020080213 0.00026302106 -8.1544535 0 Loop time of 6.50847 on 1 procs for 410 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15444426128 -8.15445349008 -8.15445349008 Force two-norm initial, final = 0.0110728 9.23616e-07 Force max component initial, final = 0.010812 7.09034e-07 Final line search alpha, max atom move = 1 7.09034e-07 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0517 | 6.0517 | 6.0517 | 0.0 | 92.98 Neigh | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.02 Comm | 0.068872 | 0.068872 | 0.068872 | 0.0 | 1.06 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.33 Other | | 0.3651 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 381731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381731 -8.1556749 -8.1556749 -2.5629987 0.7066583 -0.47363664 -7.9220178 -8.1556749 0 381800 -8.1557121 -8.1557121 -0.007613459 -0.0035633273 -0.0093897717 -0.009887278 -8.1557121 0 381900 -8.1557122 -8.1557122 -0.013041699 -0.028108623 -0.0099309702 -0.0010855047 -8.1557122 0 382000 -8.1557122 -8.1557122 0.0081538665 0.014270211 0.00299822 0.0071931682 -8.1557122 0 382100 -8.1557122 -8.1557122 0.016207894 -0.0014337807 0.012413402 0.037644061 -8.1557122 0 382200 -8.1557122 -8.1557122 0.0018332842 0.0021710274 0.00041983614 0.002908989 -8.1557122 0 382300 -8.1557122 -8.1557122 1.0836775e-05 3.9455836e-06 9.5824835e-06 1.8982258e-05 -8.1557122 0 382335 -8.1557122 -8.1557122 -4.118343e-05 -2.4918188e-05 -3.6078798e-05 -6.2553303e-05 -8.1557122 0 Loop time of 9.5985 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 = -8.15567485901 -8.15571221699 -8.15571221699 Force two-norm initial, final = 0.0218966 2.06301e-07 Force max component initial, final = 0.0213541 1.68615e-07 Final line search alpha, max atom move = 1 1.68615e-07 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.026 | 9.026 | 9.026 | 0.0 | 94.04 Neigh | 0.040927 | 0.040927 | 0.040927 | 0.0 | 0.43 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 1.65 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.01 Other | | 0.372 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 382335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382335 -8.1575469 -8.1575469 -3.7911638 1.0648901 -0.70982974 -11.728552 -8.1575469 0 382400 -8.1576255 -8.1576255 0.86417435 1.0085451 0.79919053 0.7847874 -8.1576255 0 382500 -8.1576289 -8.1576289 0.32861887 0.44674464 0.32355187 0.2155601 -8.1576289 0 382600 -8.1576302 -8.1576302 0.077953306 0.15609534 0.20766335 -0.12989877 -8.1576302 0 382700 -8.1576307 -8.1576307 0.0032922167 -0.0020738348 -0.053428801 0.065379286 -8.1576307 0 382800 -8.1576308 -8.1576308 -0.0079841344 -0.009150384 -0.0084536485 -0.0063483708 -8.1576308 0 382900 -8.1576308 -8.1576308 0.0051218396 0.0037086893 0.0071158904 0.004540939 -8.1576308 0 382990 -8.1576308 -8.1576308 -0.0011155076 -0.0012590304 -0.00080923726 -0.001278255 -8.1576308 0 Loop time of 10.4236 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15754688592 -8.15763082288 -8.15763082288 Force two-norm initial, final = 0.0324294 6.39668e-06 Force max component initial, final = 0.0316103 3.44509e-06 Final line search alpha, max atom move = 1 3.44509e-06 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8066 | 9.8066 | 9.8066 | 0.0 | 94.08 Neigh | 0.049254 | 0.049254 | 0.049254 | 0.0 | 0.47 Comm | 0.082599 | 0.082599 | 0.082599 | 0.0 | 0.79 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.01 Other | | 0.4835 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 382990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382990 -8.1600784 -8.1600784 -4.9815307 1.3957817 -0.93164346 -15.40873 -8.1600784 0 383000 -8.1601959 -8.1601959 0.014824661 3.53183 -1.7519057 -1.7354504 -8.1601959 0 383100 -8.1602265 -8.1602265 0.066801757 0.22582695 0.096778079 -0.12219976 -8.1602265 0 383200 -8.1602266 -8.1602266 -0.022026507 0.001953891 -0.038707348 -0.029326063 -8.1602266 0 383300 -8.1602266 -8.1602266 -0.025462772 -0.0073866247 -0.041878314 -0.027123376 -8.1602266 0 383400 -8.1602266 -8.1602266 -9.7387556e-06 -9.9391398e-05 -4.9019615e-05 0.00011919475 -8.1602266 0 383409 -8.1602266 -8.1602266 0.00017178498 0.00010300056 0.0001806264 0.00023172797 -8.1602266 0 Loop time of 6.67061 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 = -8.16007841285 -8.16022663118 -8.16022663118 Force two-norm initial, final = 0.0426079 1.18547e-06 Force max component initial, final = 0.04152 6.2441e-07 Final line search alpha, max atom move = 1 6.2441e-07 Iterations, force evaluations = 419 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1326 | 6.1326 | 6.1326 | 0.0 | 91.93 Neigh | 0.043784 | 0.043784 | 0.043784 | 0.0 | 0.66 Comm | 0.089835 | 0.089835 | 0.089835 | 0.0 | 1.35 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.01 Other | | 0.4033 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 383409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383409 -8.1632826 -8.1632826 -6.1299761 1.6636946 -1.1453717 -18.908251 -8.1632826 0 383500 -8.1635093 -8.1635093 -0.46284718 0.093239282 -0.91046701 -0.57131381 -8.1635093 0 383600 -8.1635104 -8.1635104 -0.02089385 -0.11636381 0.035001606 0.018680654 -8.1635104 0 383700 -8.1635105 -8.1635105 -0.0033083968 0.012287543 -0.011575072 -0.010637661 -8.1635105 0 383800 -8.1635105 -8.1635105 -0.0086395224 -0.0057499589 -0.002124142 -0.018044466 -8.1635105 0 383814 -8.1635105 -8.1635105 -0.00028796891 7.2264298e-05 -0.00015122548 -0.00078494554 -8.1635105 0 Loop time of 6.44906 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16328257943 -8.16351047262 -8.16351047262 Force two-norm initial, final = 0.0522765 2.68771e-06 Force max component initial, final = 0.0509355 2.11452e-06 Final line search alpha, max atom move = 1 2.11452e-06 Iterations, force evaluations = 405 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9392 | 5.9392 | 5.9392 | 0.0 | 92.09 Neigh | 0.0918 | 0.0918 | 0.0918 | 0.0 | 1.42 Comm | 0.069077 | 0.069077 | 0.069077 | 0.0 | 1.07 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.01 Other | | 0.348 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 383814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383814 -8.1671516 -8.1671516 -7.2470803 1.746696 -1.3595951 -22.128342 -8.1671516 0 383900 -8.1674687 -8.1674687 -0.96187657 -1.0677051 -0.85789449 -0.96003011 -8.1674687 0 384000 -8.1674701 -8.1674701 -0.0053686284 -0.028460674 0.036056679 -0.02370189 -8.1674701 0 384100 -8.1674702 -8.1674702 -0.0046535059 -0.012629016 0.013537912 -0.014869415 -8.1674702 0 384200 -8.1674702 -8.1674702 -0.0031155548 -0.0036603887 -0.004643834 -0.0010424418 -8.1674702 0 384300 -8.1674702 -8.1674702 -0.00012314156 -0.0016444731 -0.0013803232 0.0026553717 -8.1674702 0 384400 -8.1674702 -8.1674702 0.00078799798 0.00035845066 0.00048708767 0.0015184556 -8.1674702 0 384500 -8.1674702 -8.1674702 9.6997802e-05 0.00014906288 0.00011330598 2.8624547e-05 -8.1674702 0 384520 -8.1674702 -8.1674702 -4.5784585e-07 -3.3594138e-07 -7.1228456e-07 -3.2531162e-07 -8.1674702 0 Loop time of 11.2433 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16715161728 -8.16747022531 -8.16747022531 Force two-norm initial, final = 0.0611415 5.88699e-08 Force max component initial, final = 0.0595894 1.14854e-08 Final line search alpha, max atom move = 0.5 5.7427e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.668 | 10.668 | 10.668 | 0.0 | 94.89 Neigh | 0.048963 | 0.048963 | 0.048963 | 0.0 | 0.44 Comm | 0.048176 | 0.048176 | 0.048176 | 0.0 | 0.43 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.476 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 384520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384520 -8.1716365 -8.1716365 -8.1839771 1.7969999 -1.5327581 -24.816173 -8.1716365 0 384600 -8.1720398 -8.1720398 0.48488433 0.63131824 0.62214947 0.2011853 -8.1720398 0 384700 -8.1720433 -8.1720433 -0.12980128 -0.2701301 -0.0098462227 -0.10942753 -8.1720433 0 384800 -8.172044 -8.172044 0.04534767 0.32838521 0.0069420945 -0.19928429 -8.172044 0 384900 -8.1720447 -8.1720447 -0.00022480807 -0.016960333 -0.00093860008 0.017224509 -8.1720447 0 385000 -8.1720448 -8.1720448 0.0042434439 0.015311519 -0.00042184472 -0.002159343 -8.1720448 0 385100 -8.1720448 -8.1720448 0.0065066232 0.0029189021 0.01963365 -0.0030326823 -8.1720448 0 385200 -8.1720448 -8.1720448 0.00026682129 -0.00012943282 0.00018323466 0.00074666202 -8.1720448 0 385261 -8.1720448 -8.1720448 -0.00019543594 -0.00030882185 -6.5581554e-05 -0.00021190442 -8.1720448 0 Loop time of 11.8801 on 1 procs for 741 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17163646951 -8.17204476634 -8.17204476634 Force two-norm initial, final = 0.0685402 1.05243e-06 Force max component initial, final = 0.0668008 8.3086e-07 Final line search alpha, max atom move = 1 8.3086e-07 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.998 | 10.998 | 10.998 | 0.0 | 92.57 Neigh | 0.057361 | 0.057361 | 0.057361 | 0.0 | 0.48 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.90 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.01 Other | | 0.7164 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 24 Dangerous builds = 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 : 385261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385261 -8.1766073 -8.1766073 -8.8375748 1.7141767 -1.6376953 -26.589206 -8.1766073 0 385300 -8.1770596 -8.1770596 -0.26372764 -0.042904525 -0.29639344 -0.45188494 -8.1770596 0 385400 -8.1770841 -8.1770841 -0.024320463 0.12086472 -0.17071554 -0.02311057 -8.1770841 0 385500 -8.1770844 -8.1770844 -0.038433355 -0.012215251 -0.068326794 -0.034758019 -8.1770844 0 385600 -8.1770845 -8.1770845 -0.0023275223 0.039723751 -0.036474525 -0.010231792 -8.1770845 0 385700 -8.1770845 -8.1770845 0.013291624 0.041325804 0.0036285501 -0.0050794831 -8.1770845 0 385800 -8.1770845 -8.1770845 8.1333247e-05 -0.037944348 -0.0032607773 0.041449125 -8.1770845 0 385898 -8.1770845 -8.1770845 0.00047363474 0.00072919012 0.00012210429 0.00056960982 -8.1770845 0 Loop time of 10.1633 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17660725206 -8.17708454149 -8.17708454149 Force two-norm initial, final = 0.0734028 2.67374e-06 Force max component initial, final = 0.0715418 1.96086e-06 Final line search alpha, max atom move = 1 1.96086e-06 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4664 | 9.4664 | 9.4664 | 0.0 | 93.14 Neigh | 0.067016 | 0.067016 | 0.067016 | 0.0 | 0.66 Comm | 0.1642 | 0.1642 | 0.1642 | 0.0 | 1.62 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.21 Other | | 0.4437 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 21 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 : 385898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385898 -8.1817965 -8.1817965 -9.0504074 1.4272406 -1.6731309 -26.905332 -8.1817965 0 385900 -8.1818193 -8.1818193 -2.9262561 -4.0892811 -4.0364335 -0.65305359 -8.1818193 0 386000 -8.1822718 -8.1822718 -0.32632151 -0.35549665 0.22673595 -0.85020383 -8.1822718 0 386100 -8.1822836 -8.1822836 -0.14043819 -0.13854702 0.15441937 -0.43718691 -8.1822836 0 386200 -8.1822868 -8.1822868 -0.26121931 -0.52263929 -0.11417602 -0.1468426 -8.1822868 0 386300 -8.1822903 -8.1822903 0.0037888494 0.0044824391 -0.12090123 0.12778534 -8.1822903 0 386400 -8.1822904 -8.1822904 -0.0058381519 -0.008910119 -0.0045442536 -0.0040600833 -8.1822904 0 386500 -8.1822904 -8.1822904 -0.0018303362 0.0069740892 0.00066096492 -0.013126063 -8.1822904 0 386600 -8.1822904 -8.1822904 0.00034208952 -0.00034125319 0.00068790938 0.00067961236 -8.1822904 0 386670 -8.1822904 -8.1822904 -2.1228989e-05 -2.5542754e-05 -1.8950661e-05 -1.9193552e-05 -8.1822904 0 Loop time of 12.233 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18179646523 -8.18229040328 -8.18229040328 Force two-norm initial, final = 0.0742308 2.37473e-07 Force max component initial, final = 0.0723586 6.86538e-08 Final line search alpha, max atom move = 0.5 3.43269e-08 Iterations, force evaluations = 772 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 89.51 Neigh | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.88 Comm | 0.26676 | 0.26676 | 0.26676 | 0.0 | 2.18 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.038343 | 0.038343 | 0.038343 | 0.0 | 0.31 Other | | 0.871 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 386670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386670 -8.1867224 -8.1867224 -8.425601 0.8961824 -1.4484474 -24.724538 -8.1867224 0 386700 -8.1871096 -8.1871096 0.11527959 0.20759093 -0.35451307 0.49276091 -8.1871096 0 386800 -8.1871416 -8.1871416 0.030723678 0.038158614 0.0056204035 0.048392017 -8.1871416 0 386900 -8.1871418 -8.1871418 -0.093240697 -0.12427212 -0.056595673 -0.098854293 -8.1871418 0 387000 -8.1871419 -8.1871419 -0.0041086096 0.0027990293 0.011576592 -0.02670145 -8.1871419 0 387100 -8.1871419 -8.1871419 0.0075832241 0.010077713 0.0088792073 0.003792752 -8.1871419 0 387200 -8.1871419 -8.1871419 0.0050156024 0.0073238336 0.0043235983 0.0033993752 -8.1871419 0 387300 -8.1871419 -8.1871419 0.003198358 0.0046011146 0.0043982031 0.00059575632 -8.1871419 0 387353 -8.1871419 -8.1871419 0.00040748844 7.1492548e-05 -0.00023301022 0.001383983 -8.1871419 0 Loop time of 10.9477 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18672239724 -8.18714190605 -8.18714190605 Force two-norm initial, final = 0.068162 3.80528e-06 Force max component initial, final = 0.0664631 3.72061e-06 Final line search alpha, max atom move = 1 3.72061e-06 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 94.64 Neigh | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.19 Comm | 0.16663 | 0.16663 | 0.16663 | 0.0 | 1.52 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.20 Other | | 0.3772 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 30 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 : 387353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387353 -8.1906504 -8.1906504 -6.614427 0.19230384 -0.86610338 -19.169481 -8.1906504 0 387400 -8.190873 -8.190873 -0.33348105 -1.3476541 0.48203725 -0.13482626 -8.190873 0 387500 -8.1908885 -8.1908885 -0.1906664 0.10332787 -0.16495325 -0.51037382 -8.1908885 0 387600 -8.1908971 -8.1908971 0.089402634 0.51730997 -0.035952103 -0.21314997 -8.1908971 0 387700 -8.1908994 -8.1908994 0.1157267 -0.05925493 0.38347869 0.022956344 -8.1908994 0 387800 -8.1909005 -8.1909005 0.022652868 0.023487435 0.022264483 0.022206686 -8.1909005 0 387900 -8.1909006 -8.1909006 -0.0030617727 0.0017239127 -0.013970163 0.003060932 -8.1909006 0 388000 -8.1909006 -8.1909006 -0.00021999818 -0.00023563948 0.0011592093 -0.0015835644 -8.1909006 0 388100 -8.1909006 -8.1909006 -0.00035450739 0.0024250669 -0.0017465668 -0.0017420223 -8.1909006 0 388162 -8.1909006 -8.1909006 -4.4443398e-05 4.2094688e-06 -6.5892848e-05 -7.1646815e-05 -8.1909006 0 Loop time of 12.8865 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19065040531 -8.19090055397 -8.19090055397 Force two-norm initial, final = 0.0527929 4.9154e-07 Force max component initial, final = 0.0515092 1.92531e-07 Final line search alpha, max atom move = 1 1.92531e-07 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.787 | 11.787 | 11.787 | 0.0 | 91.47 Neigh | 0.091394 | 0.091394 | 0.091394 | 0.0 | 0.71 Comm | 0.30455 | 0.30455 | 0.30455 | 0.0 | 2.36 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.022127 | 0.022127 | 0.022127 | 0.0 | 0.17 Other | | 0.6808 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 388162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388162 -8.1927343 -8.1927343 -3.4375205 -0.55081454 0.078546367 -9.8402932 -8.1927343 0 388200 -8.1927962 -8.1927962 0.2708122 0.2849052 -0.076614375 0.60414577 -8.1927962 0 388300 -8.1927985 -8.1927985 0.032795669 0.0040585747 -0.029798146 0.12412658 -8.1927985 0 388400 -8.1927985 -8.1927985 0.042662215 0.074567641 -0.026925225 0.080344228 -8.1927985 0 388500 -8.1927985 -8.1927985 0.0039914493 0.0080986567 0.0029475138 0.00092817759 -8.1927985 0 388600 -8.1927985 -8.1927985 0.00060594284 0.00053846968 0.00099043514 0.00028892371 -8.1927985 0 388644 -8.1927985 -8.1927985 3.740443e-06 2.6240771e-05 -3.491076e-05 1.9891319e-05 -8.1927985 0 Loop time of 7.65739 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19273430441 -8.19279854849 -8.19279854849 Force two-norm initial, final = 0.0271214 1.6971e-07 Force max component initial, final = 0.0264333 9.37645e-08 Final line search alpha, max atom move = 1 9.37645e-08 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2659 | 7.2659 | 7.2659 | 0.0 | 94.89 Neigh | 0.046301 | 0.046301 | 0.046301 | 0.0 | 0.60 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 1.42 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.2355 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 388644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388644 -8.192405 -8.192405 0.70664641 -1.3041396 1.2585876 2.1654913 -8.192405 0 388700 -8.192408 -8.192408 -0.018082304 0.007345834 -0.016997458 -0.044595288 -8.192408 0 388800 -8.192408 -8.192408 0.0032674225 0.0026144943 0.0034019675 0.0037858056 -8.192408 0 388900 -8.192408 -8.192408 -0.00028396786 -0.00030364361 -0.00017774508 -0.00037051488 -8.192408 0 388965 -8.192408 -8.192408 6.9497541e-08 4.2577734e-07 3.5335054e-07 -5.7063525e-07 -8.192408 0 Loop time of 5.08276 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19240499493 -8.19240802266 -8.19240802266 Force two-norm initial, final = 0.0076883 4.87748e-09 Force max component initial, final = 0.00581613 1.53261e-09 Final line search alpha, max atom move = 1 1.53261e-09 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7455 | 4.7455 | 4.7455 | 0.0 | 93.37 Neigh | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.03 Comm | 0.065189 | 0.065189 | 0.065189 | 0.0 | 1.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01 Other | | 0.2698 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 388965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388965 -8.1897971 -8.1897971 4.7999115 -1.995089 2.3652313 14.029592 -8.1897971 0 389000 -8.1899087 -8.1899087 0.07801308 0.27387106 0.047134421 -0.086966246 -8.1899087 0 389100 -8.1899149 -8.1899149 0.029325287 0.062063738 0.023413452 0.0024986699 -8.1899149 0 389200 -8.1899149 -8.1899149 0.0025505518 0.0066652118 0.049315175 -0.048328732 -8.1899149 0 389300 -8.189915 -8.189915 -0.013342641 -0.00187826 0.0024596184 -0.040609282 -8.189915 0 389400 -8.1899151 -8.1899151 -0.00012217017 0.00072970545 0.00050573829 -0.0016019542 -8.1899151 0 389500 -8.1899151 -8.1899151 -0.00026265251 -3.9487114e-06 -0.00024609584 -0.00053791298 -8.1899151 0 389561 -8.1899151 -8.1899151 5.8773959e-06 7.8272712e-06 -1.339116e-05 2.3196076e-05 -8.1899151 0 Loop time of 9.52186 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18979708644 -8.18991512022 -8.18991512022 Force two-norm initial, final = 0.0394819 1.0254e-07 Force max component initial, final = 0.0376821 6.22992e-08 Final line search alpha, max atom move = 1 6.22992e-08 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.904 | 8.904 | 8.904 | 0.0 | 93.51 Neigh | 0.065035 | 0.065035 | 0.065035 | 0.0 | 0.68 Comm | 0.15766 | 0.15766 | 0.15766 | 0.0 | 1.66 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.01 Other | | 0.3937 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389561 -8.1856953 -8.1856953 7.7361341 -2.6863756 3.0956265 22.799152 -8.1856953 0 389600 -8.1859779 -8.1859779 0.037637259 0.02707951 -0.012204373 0.098036641 -8.1859779 0 389700 -8.1859906 -8.1859906 -0.042760662 -0.012395613 0.13027035 -0.24615672 -8.1859906 0 389800 -8.1859919 -8.1859919 0.021845414 -0.15433745 0.088251438 0.13162225 -8.1859919 0 389900 -8.1859928 -8.1859928 0.02173779 0.051794911 0.13533497 -0.12191651 -8.1859928 0 390000 -8.1859932 -8.1859932 0.04607637 0.05707453 0.0048114164 0.076343165 -8.1859932 0 390100 -8.1859933 -8.1859933 0.029080269 0.016884603 0.039614872 0.030741331 -8.1859933 0 390200 -8.1859934 -8.1859934 0.035196557 0.035263217 0.046635513 0.02369094 -8.1859934 0 390300 -8.1859935 -8.1859935 -0.012456921 -0.014984845 0.015013432 -0.037399349 -8.1859935 0 390400 -8.1859935 -8.1859935 0.0004412292 0.00031286679 0.00062835493 0.00038246587 -8.1859935 0 390500 -8.1859935 -8.1859935 9.0791163e-06 7.7616527e-06 7.8592392e-06 1.1616457e-05 -8.1859935 0 390525 -8.1859935 -8.1859935 -8.0000819e-06 -8.7887533e-06 -7.3054809e-06 -7.9060116e-06 -8.1859935 0 Loop time of 15.3156 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 = -8.18569530762 -8.18599351811 -8.18599351811 Force two-norm initial, final = 0.0636879 3.73638e-08 Force max component initial, final = 0.0612483 2.36215e-08 Final line search alpha, max atom move = 1 2.36215e-08 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.46 | 14.46 | 14.46 | 0.0 | 94.42 Neigh | 0.061148 | 0.061148 | 0.061148 | 0.0 | 0.40 Comm | 0.21674 | 0.21674 | 0.21674 | 0.0 | 1.42 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.018449 | 0.018449 | 0.018449 | 0.0 | 0.12 Other | | 0.5585 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 390525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390525 -8.1810009 -8.1810009 9.298994 -2.9367455 3.3680896 27.465638 -8.1810009 0 390600 -8.1814061 -8.1814061 0.042540202 -0.27340358 0.18628418 0.21474001 -8.1814061 0 390700 -8.1814187 -8.1814187 -0.01083949 -0.079858467 0.0031639787 0.044176018 -8.1814187 0 390800 -8.1814187 -8.1814187 0.0046079498 -0.01876666 0.0098836206 0.022706889 -8.1814187 0 390900 -8.1814187 -8.1814187 -2.068986e-05 -1.293306e-05 -3.1327217e-05 -1.7809304e-05 -8.1814187 0 Loop time of 6.05958 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18100090184 -8.18141873472 -8.18141873472 Force two-norm initial, final = 0.0765039 3.21664e-07 Force max component initial, final = 0.0738079 8.42112e-08 Final line search alpha, max atom move = 0.5 4.21056e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6768 | 5.6768 | 5.6768 | 0.0 | 93.68 Neigh | 0.054015 | 0.054015 | 0.054015 | 0.0 | 0.89 Comm | 0.052327 | 0.052327 | 0.052327 | 0.0 | 0.86 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.01 Other | | 0.2755 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 390900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390900 -8.1784607 -8.1784607 5.6400734 1.2403858 -0.82460085 16.504435 -8.1784607 0 391000 -8.178616 -8.178616 -0.095047477 -0.1188411 -0.10745482 -0.058846503 -8.178616 0 391100 -8.1786163 -8.1786163 -0.0028408836 -0.0089103486 -0.0071712244 0.0075589221 -8.1786163 0 391200 -8.1786163 -8.1786163 0.014784053 0.0072655789 0.0088140012 0.028272579 -8.1786163 0 391300 -8.1786163 -8.1786163 0.00011621872 0.00063999205 -0.00023663473 -5.4701153e-05 -8.1786163 0 391400 -8.1786163 -8.1786163 -7.0763306e-05 -0.00074477403 0.00053953123 -7.0471152e-06 -8.1786163 0 391422 -8.1786163 -8.1786163 3.8401258e-05 7.253973e-05 3.2582707e-05 1.0081336e-05 -8.1786163 0 Loop time of 8.35625 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17846074212 -8.17861629271 -8.17861629271 Force two-norm initial, final = 0.0455795 2.52117e-07 Force max component initial, final = 0.0443693 1.95058e-07 Final line search alpha, max atom move = 1 1.95058e-07 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.874 | 7.874 | 7.874 | 0.0 | 94.23 Neigh | 0.0053649 | 0.0053649 | 0.0053649 | 0.0 | 0.06 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 1.46 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.021532 | 0.021532 | 0.021532 | 0.0 | 0.26 Other | | 0.333 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 391422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391422 -8.1733971 -8.1733971 9.9148493 -2.6154374 2.6905912 29.669394 -8.1733971 0 391500 -8.1738634 -8.1738634 -0.50565173 0.30691635 -1.5773211 -0.24655044 -8.1738634 0 391600 -8.1738682 -8.1738682 -0.0016653409 -0.023269713 0.20374929 -0.1854756 -8.1738682 0 391700 -8.173869 -8.173869 0.11425091 0.29231216 -0.030490586 0.080931169 -8.173869 0 391800 -8.1738692 -8.1738692 0.0076231546 0.016995895 -0.003295525 0.009169094 -8.1738692 0 391900 -8.1738692 -8.1738692 0.0034252673 0.0034124338 0.0050760596 0.0017873085 -8.1738692 0 392000 -8.1738692 -8.1738692 -0.0048016217 -0.0021359229 -0.012280482 1.1539865e-05 -8.1738692 0 392100 -8.1738692 -8.1738692 0.00053448016 -4.6420963e-05 0.0015069903 0.00014287112 -8.1738692 0 392177 -8.1738692 -8.1738692 0.00010182065 0.00022426596 -9.101457e-05 0.00017221056 -8.1738692 0 Loop time of 12.0719 on 1 procs for 755 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17339708701 -8.17386918854 -8.17386918854 Force two-norm initial, final = 0.0822211 8.25039e-07 Force max component initial, final = 0.0797808 6.03375e-07 Final line search alpha, max atom move = 1 6.03375e-07 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.394 | 11.394 | 11.394 | 0.0 | 94.38 Neigh | 0.059691 | 0.059691 | 0.059691 | 0.0 | 0.49 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 1.35 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0016634 | 0.0016634 | 0.0016634 | 0.0 | 0.01 Other | | 0.4532 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 392177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392177 -8.1691627 -8.1691627 9.0779422 -2.539915 2.4077291 27.366013 -8.1691627 0 392200 -8.1695144 -8.1695144 0.58751729 1.4488312 -0.2415714 0.55529204 -8.1695144 0 392300 -8.169562 -8.169562 -0.091570647 -0.34396753 -0.005023004 0.074278591 -8.169562 0 392400 -8.1695625 -8.1695625 -0.069451782 -0.19460135 0.039562822 -0.053316816 -8.1695625 0 392500 -8.1695626 -8.1695626 -0.044059391 -0.10387128 -0.017163066 -0.011143827 -8.1695626 0 392600 -8.1695627 -8.1695627 -0.002093456 -0.027609355 -0.0036865168 0.025015504 -8.1695627 0 392700 -8.1695627 -8.1695627 0.0014131944 0.0044401316 0.003667432 -0.0038679803 -8.1695627 0 392800 -8.1695627 -8.1695627 -0.0083447571 -0.012362897 -0.018330045 0.0056586707 -8.1695627 0 392900 -8.1695627 -8.1695627 -0.0030801318 -0.0021023051 -0.0052229986 -0.0019150919 -8.1695627 0 393000 -8.1695627 -8.1695627 -0.0017644052 -0.0020930221 -0.00056391512 -0.0026362783 -8.1695627 0 393051 -8.1695627 -8.1695627 4.3505282e-06 -1.3140111e-05 1.1835665e-05 1.435603e-05 -8.1695627 0 Loop time of 13.9437 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 = -8.16916268293 -8.16956271632 -8.16956271632 Force two-norm initial, final = 0.0758421 8.94595e-08 Force max component initial, final = 0.073619 3.8619e-08 Final line search alpha, max atom move = 1 3.8619e-08 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.239 | 13.239 | 13.239 | 0.0 | 94.95 Neigh | 0.094013 | 0.094013 | 0.094013 | 0.0 | 0.67 Comm | 0.17319 | 0.17319 | 0.17319 | 0.0 | 1.24 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.01 Other | | 0.4353 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 393051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393051 -8.1655571 -8.1655571 7.8269384 -2.365053 2.0389488 23.806919 -8.1655571 0 393100 -8.1658502 -8.1658502 -0.099585982 -0.04911078 -0.053219354 -0.19642781 -8.1658502 0 393200 -8.1658608 -8.1658608 0.087484635 0.048551723 0.10835679 0.10554539 -8.1658608 0 393300 -8.1658609 -8.1658609 0.0065740507 0.0067211973 0.014911348 -0.0019103932 -8.1658609 0 393400 -8.1658609 -8.1658609 0.0026248902 -0.00097414651 -0.0038975084 0.012746326 -8.1658609 0 393500 -8.1658609 -8.1658609 0.012899391 0.012344377 0.015250447 0.011103348 -8.1658609 0 393600 -8.1658609 -8.1658609 -0.00050055855 0.0001135357 -0.0015732738 -4.193754e-05 -8.1658609 0 393700 -8.1658609 -8.1658609 -8.3551108e-07 0.00012620769 5.6752119e-06 -0.00013438944 -8.1658609 0 393770 -8.1658609 -8.1658609 1.5135364e-06 7.0108602e-07 -1.7331663e-05 2.1171186e-05 -8.1658609 0 Loop time of 11.4917 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 = -8.165557066 -8.16586089512 -8.16586089512 Force two-norm initial, final = 0.065999 8.03414e-08 Force max component initial, final = 0.0640709 5.69765e-08 Final line search alpha, max atom move = 1 5.69765e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 93.64 Neigh | 0.069412 | 0.069412 | 0.069412 | 0.0 | 0.60 Comm | 0.20855 | 0.20855 | 0.20855 | 0.0 | 1.81 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.4507 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 393770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393770 -8.1626218 -8.1626218 6.3836904 -2.0485669 1.6364102 19.563228 -8.1626218 0 393800 -8.1628148 -8.1628148 0.14819077 0.39698427 0.17114045 -0.12355242 -8.1628148 0 393900 -8.1628294 -8.1628294 -0.18863112 -0.47926295 -0.27068923 0.18405882 -8.1628294 0 394000 -8.1628295 -8.1628295 -0.027715382 0.075487603 0.0049594722 -0.16359322 -8.1628295 0 394100 -8.1628296 -8.1628296 0.010968651 0.0061812988 0.0099587347 0.01676592 -8.1628296 0 394200 -8.1628296 -8.1628296 0.0022149445 0.0028871121 0.0010521865 0.0027055348 -8.1628296 0 394300 -8.1628296 -8.1628296 0.00019053607 9.4604069e-05 0.00027417993 0.00020282422 -8.1628296 0 394400 -8.1628296 -8.1628296 1.3777701e-05 1.9073656e-05 1.0613671e-05 1.1645776e-05 -8.1628296 0 394464 -8.1628296 -8.1628296 4.7544905e-07 2.3299048e-07 6.8243206e-07 5.1092462e-07 -8.1628296 0 Loop time of 11.0398 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 = -8.16262184804 -8.1628295597 -8.1628295597 Force two-norm initial, final = 0.0542582 2.41668e-09 Force max component initial, final = 0.0526694 1.8378e-09 Final line search alpha, max atom move = 1 1.8378e-09 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 92.00 Neigh | 0.047896 | 0.047896 | 0.047896 | 0.0 | 0.43 Comm | 0.26791 | 0.26791 | 0.26791 | 0.0 | 2.43 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.16 Other | | 0.5492 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 394464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394464 -8.1603558 -8.1603558 4.9441018 -1.6176893 1.2557476 15.194247 -8.1603558 0 394500 -8.1604754 -8.1604754 -0.5926818 -1.2871524 -0.3907468 -0.10014618 -8.1604754 0 394600 -8.1604812 -8.1604812 -0.55729019 -0.74271058 -0.10022222 -0.82893776 -8.1604812 0 394700 -8.1604826 -8.1604826 -0.17019886 -0.1034651 -0.15716746 -0.24996404 -8.1604826 0 394800 -8.1604827 -8.1604827 -0.019964563 0.0031896133 -0.051106513 -0.011976789 -8.1604827 0 394900 -8.1604827 -8.1604827 0.019255973 0.016863822 0.017511028 0.023393068 -8.1604827 0 395000 -8.1604827 -8.1604827 0.0014725864 0.0017615047 0.0016756999 0.00098055459 -8.1604827 0 395100 -8.1604827 -8.1604827 0.00016540919 0.00030025754 0.00022967339 -3.370335e-05 -8.1604827 0 395170 -8.1604827 -8.1604827 6.735107e-09 -1.5439311e-08 2.2577975e-08 1.3066657e-08 -8.1604827 0 Loop time of 11.2185 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16035575824 -8.16048272412 -8.16048272412 Force two-norm initial, final = 0.042144 5.39701e-09 Force max component initial, final = 0.0409196 1.22777e-09 Final line search alpha, max atom move = 0.5 6.13884e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 93.18 Neigh | 0.050455 | 0.050455 | 0.050455 | 0.0 | 0.45 Comm | 0.16216 | 0.16216 | 0.16216 | 0.0 | 1.45 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0627 | 0.0627 | 0.0627 | 0.0 | 0.56 Other | | 0.4891 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 14 Dangerous builds = 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 : 395170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395170 -8.1587531 -8.1587531 3.4641742 -1.1948313 0.87017479 10.717179 -8.1587531 0 395200 -8.158812 -8.158812 0.0016882385 0.21951669 0.061774698 -0.27622667 -8.158812 0 395300 -8.1588158 -8.1588158 -0.013343923 -0.12355526 -0.11631412 0.19983761 -8.1588158 0 395400 -8.158817 -8.158817 -0.12237312 -0.11453035 -0.09944913 -0.15313989 -8.158817 0 395500 -8.1588173 -8.1588173 -0.024228565 -0.0053213007 0.032202254 -0.09956665 -8.1588173 0 395600 -8.1588177 -8.1588177 0.00083404504 0.0011273327 0.00081344548 0.00056135695 -8.1588177 0 395700 -8.1588177 -8.1588177 -0.00075917089 -0.00072964464 -0.00061657785 -0.00093129019 -8.1588177 0 395800 -8.1588177 -8.1588177 2.3438944e-05 -0.00033865975 0.00058028754 -0.00017131096 -8.1588177 0 395895 -8.1588177 -8.1588177 3.1919484e-05 5.3744387e-06 4.7278697e-05 4.3105317e-05 -8.1588177 0 Loop time of 11.5332 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 = -8.15875314331 -8.15881767759 -8.15881767759 Force two-norm initial, final = 0.0297435 2.027e-07 Force max component initial, final = 0.0288696 1.27379e-07 Final line search alpha, max atom move = 1 1.27379e-07 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 96.25 Neigh | 0.087126 | 0.087126 | 0.087126 | 0.0 | 0.76 Comm | 0.082884 | 0.082884 | 0.082884 | 0.0 | 0.72 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.01 Other | | 0.2613 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 395895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395895 -8.1577999 -8.1577999 2.0313313 -0.76284966 0.49044182 6.3664018 -8.1577999 0 395900 -8.1578141 -8.1578141 -4.7631919 -3.6444232 -2.6177923 -8.02736 -8.1578141 0 396000 -8.1578225 -8.1578225 -0.044473772 -0.062247689 -0.2345914 0.16341777 -8.1578225 0 396100 -8.157823 -8.157823 0.030615992 0.0064742414 0.052980525 0.032393209 -8.157823 0 396200 -8.1578231 -8.1578231 -0.0022940093 0.084254381 -0.014970984 -0.076165425 -8.1578231 0 396300 -8.1578231 -8.1578231 -0.003794645 -0.0045212556 -0.0059286241 -0.00093405545 -8.1578231 0 396400 -8.1578231 -8.1578231 -0.00019801283 -0.00024935945 -0.00011645956 -0.00022821948 -8.1578231 0 396494 -8.1578231 -8.1578231 -0.00020600561 -0.00067559577 0.00023654052 -0.00017896159 -8.1578231 0 Loop time of 9.51016 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15779987886 -8.15782311174 -8.15782311174 Force two-norm initial, final = 0.0176812 2.0061e-06 Force max component initial, final = 0.0171527 1.82044e-06 Final line search alpha, max atom move = 1 1.82044e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8755 | 8.8755 | 8.8755 | 0.0 | 93.33 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.04 Comm | 0.24717 | 0.24717 | 0.24717 | 0.0 | 2.60 Output | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.17 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.01 Other | | 0.3656 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 396494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396494 -8.1574861 -8.1574861 0.66442833 -0.28777653 0.16552447 2.115537 -8.1574861 0 396500 -8.1574879 -8.1574879 0.15225475 0.3223363 0.23327414 -0.098846177 -8.1574879 0 396600 -8.1574888 -8.1574888 0.033912033 0.019121113 0.046641335 0.03597365 -8.1574888 0 396700 -8.1574888 -8.1574888 0.0054101611 0.004344363 -0.010407568 0.022293689 -8.1574888 0 396800 -8.1574888 -8.1574888 -0.00010181606 -9.2928849e-05 -0.0001297397 -8.2779632e-05 -8.1574888 0 396841 -8.1574888 -8.1574888 7.966631e-05 7.6901873e-05 -3.3821381e-05 0.00019591844 -8.1574888 0 Loop time of 5.49949 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15748611223 -8.15748879145 -8.15748879145 Force two-norm initial, final = 0.00589244 5.77953e-07 Force max component initial, final = 0.0057004 5.2791e-07 Final line search alpha, max atom move = 1 5.2791e-07 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1923 | 5.1923 | 5.1923 | 0.0 | 94.41 Neigh | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.02 Comm | 0.049774 | 0.049774 | 0.049774 | 0.0 | 0.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.01 Other | | 0.2551 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 396841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396841 -8.1578049 -8.1578049 -0.69601853 0.13643607 -0.14864523 -2.0758464 -8.1578049 0 396900 -8.1578073 -8.1578073 -0.0042250383 0.18741956 -0.14017587 -0.059918806 -8.1578073 0 397000 -8.1578073 -8.1578073 -0.0018950864 -0.0023820406 -0.00048460584 -0.0028186126 -8.1578073 0 397100 -8.1578073 -8.1578073 -0.00049351637 -0.00066156262 -0.00041772281 -0.00040126368 -8.1578073 0 397111 -8.1578073 -8.1578073 0.00068198263 0.00061358422 0.00070949247 0.00072287119 -8.1578073 0 Loop time of 4.27037 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15780494491 -8.15780730836 -8.15780730836 Force two-norm initial, final = 0.00572207 3.30507e-06 Force max component initial, final = 0.00559365 1.94787e-06 Final line search alpha, max atom move = 1 1.94787e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1513 | 4.1513 | 4.1513 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030551 | 0.030551 | 0.030551 | 0.0 | 0.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.08788 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 397111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397111 -8.1587599 -8.1587599 -1.9677938 0.60594396 -0.45184774 -6.0574775 -8.1587599 0 397200 -8.1587814 -8.1587814 -0.04953029 -0.041292782 -0.045176868 -0.06212122 -8.1587814 0 397300 -8.1587814 -8.1587814 -0.0020743675 0.0018299327 0.0090679801 -0.017121015 -8.1587814 0 397400 -8.1587814 -8.1587814 0.0017911181 0.0011957189 0.00018299041 0.0039946451 -8.1587814 0 397472 -8.1587814 -8.1587814 -3.8572799e-05 5.8465251e-05 -6.7976245e-05 -0.0001062074 -8.1587814 0 Loop time of 5.70438 on 1 procs for 361 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 = -8.15875986176 -8.15878141727 -8.15878141727 Force two-norm initial, final = 0.0167712 6.69696e-07 Force max component initial, final = 0.0163221 2.8618e-07 Final line search alpha, max atom move = 0.5 1.4309e-07 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2612 | 5.2612 | 5.2612 | 0.0 | 92.23 Neigh | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.02 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 1.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.3297 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 397472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397472 -8.1603622 -8.1603622 -3.2443886 0.99353909 -0.78271634 -9.9439887 -8.1603622 0 397500 -8.1604155 -8.1604155 2.9562892 3.1531109 3.0512239 2.6645327 -8.1604155 0 397600 -8.1604215 -8.1604215 0.028472424 0.024947184 -0.046400365 0.10687045 -8.1604215 0 397700 -8.1604218 -8.1604218 0.046091829 0.08951001 0.045583743 0.0031817326 -8.1604218 0 397800 -8.1604219 -8.1604219 -0.03251885 -0.040651973 -0.0033967637 -0.053507815 -8.1604219 0 397900 -8.1604219 -8.1604219 0.0022586788 0.0028757701 0.0028029224 0.0010973438 -8.1604219 0 398000 -8.1604219 -8.1604219 -0.00020287144 -0.0004562535 3.1549043e-06 -0.00015551572 -8.1604219 0 398100 -8.1604219 -8.1604219 -5.1205898e-06 -2.9216999e-05 -6.0982006e-06 1.995343e-05 -8.1604219 0 398178 -8.1604219 -8.1604219 -3.3421931e-09 3.3442459e-07 -3.852839e-07 4.0832732e-08 -8.1604219 0 Loop time of 11.199 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16036218919 -8.1604219457 -8.1604219457 Force two-norm initial, final = 0.0275478 1.1003e-08 Force max component initial, final = 0.0267916 2.53999e-09 Final line search alpha, max atom move = 0.5 1.27e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 93.78 Neigh | 0.0028753 | 0.0028753 | 0.0028753 | 0.0 | 0.03 Comm | 0.14518 | 0.14518 | 0.14518 | 0.0 | 1.30 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.5468 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 398178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398178 -8.1626276 -8.1626276 -4.4692966 1.3729552 -1.0954627 -13.685382 -8.1626276 0 398200 -8.1627276 -8.1627276 2.4444689 4.0151924 0.46758295 2.8506314 -8.1627276 0 398300 -8.1627434 -8.1627434 -0.0095203693 -0.05547794 -0.022686639 0.049603471 -8.1627434 0 398400 -8.1627435 -8.1627435 -0.0082119293 0.025566483 -0.0073219071 -0.042880364 -8.1627435 0 398500 -8.1627435 -8.1627435 0.0050799343 0.0035439082 0.0026278228 0.0090680718 -8.1627435 0 398533 -8.1627435 -8.1627435 -3.4012922e-07 3.1010821e-05 -2.1285698e-05 -1.0745511e-05 -8.1627435 0 Loop time of 5.66066 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16262756688 -8.16274346734 -8.16274346734 Force two-norm initial, final = 0.0379229 3.4946e-07 Force max component initial, final = 0.0368653 8.35135e-08 Final line search alpha, max atom move = 0.5 4.17567e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0522 | 5.0522 | 5.0522 | 0.0 | 89.25 Neigh | 0.027278 | 0.027278 | 0.027278 | 0.0 | 0.48 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 1.97 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.01 Other | | 0.4685 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 398533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398533 -8.1655634 -8.1655634 -5.6323258 1.7213746 -1.3934806 -17.224871 -8.1655634 0 398600 -8.1657459 -8.1657459 0.25931874 0.58147443 -0.56071328 0.75719507 -8.1657459 0 398700 -8.1657505 -8.1657505 0.14059934 -0.10741321 -0.00380258 0.5330138 -8.1657505 0 398800 -8.165751 -8.165751 0.0079019148 0.059402399 -0.061454438 0.025757784 -8.165751 0 398900 -8.165751 -8.165751 0.015832822 0.0050887526 0.027597593 0.01481212 -8.165751 0 399000 -8.1657511 -8.1657511 0.0045298727 0.05097544 -0.022145031 -0.015240791 -8.1657511 0 399100 -8.1657511 -8.1657511 0.018826963 -0.010535744 0.061027868 0.0059887634 -8.1657511 0 399200 -8.1657511 -8.1657511 -0.0014707671 0.0011487933 -0.0034384137 -0.0021226809 -8.1657511 0 399280 -8.1657511 -8.1657511 0.00054456831 -4.9429659e-05 0.00076673496 0.00091639962 -8.1657511 0 Loop time of 11.9228 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 = -8.16556342112 -8.16575108613 -8.16575108613 Force two-norm initial, final = 0.0477362 3.42299e-06 Force max component initial, final = 0.0463885 2.46798e-06 Final line search alpha, max atom move = 1 2.46798e-06 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 93.82 Neigh | 0.024699 | 0.024699 | 0.024699 | 0.0 | 0.21 Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 2.02 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.01 Other | | 0.4695 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 399280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399280 -8.1691579 -8.1691579 -6.7207473 1.9976261 -1.6929609 -20.466907 -8.1691579 0 399300 -8.1693916 -8.1693916 2.1413874 1.2202172 5.7371081 -0.53316293 -8.1693916 0 399400 -8.1694266 -8.1694266 -0.0051937224 0.12959449 -0.03140194 -0.11377372 -8.1694266 0 399500 -8.1694272 -8.1694272 -0.069360589 -0.15009586 -0.067397471 0.009411565 -8.1694272 0 399600 -8.1694277 -8.1694277 0.042464543 0.088159907 -0.031207865 0.070441588 -8.1694277 0 399700 -8.1694281 -8.1694281 -0.035701139 -0.080585451 -0.096964716 0.070446751 -8.1694281 0 399800 -8.1694281 -8.1694281 -0.0050225453 -0.011721967 -0.011148396 0.0078027267 -8.1694281 0 399900 -8.1694281 -8.1694281 -0.0030517032 -0.0067813521 -0.005786575 0.0034128174 -8.1694281 0 400000 -8.1694281 -8.1694281 -0.0010140445 -0.0015684019 -0.00042466332 -0.0010490684 -8.1694281 0 400100 -8.1694281 -8.1694281 0.00055095685 0.00079223908 0.00030974946 0.00055088201 -8.1694281 0 400200 -8.1694281 -8.1694281 -3.0412662e-06 -4.6442254e-06 -2.8975971e-06 -1.581976e-06 -8.1694281 0 400243 -8.1694281 -8.1694281 3.6669002e-07 7.7240466e-07 -5.7343086e-08 3.8500848e-07 -8.1694281 0 Loop time of 15.3444 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 = -8.16915792805 -8.16942810867 -8.16942810867 Force two-norm initial, final = 0.0567186 2.35099e-09 Force max component initial, final = 0.0551027 2.07866e-09 Final line search alpha, max atom move = 1 2.07866e-09 Iterations, force evaluations = 963 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.128 | 14.128 | 14.128 | 0.0 | 92.07 Neigh | 0.096584 | 0.096584 | 0.096584 | 0.0 | 0.63 Comm | 0.33536 | 0.33536 | 0.33536 | 0.0 | 2.19 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.12 Other | | 0.7657 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400243 -8.1733549 -8.1733549 -7.6977666 2.0858014 -1.9862804 -23.192821 -8.1733549 0 400300 -8.1736979 -8.1736979 0.39261128 0.42175687 1.1958359 -0.43975891 -8.1736979 0 400400 -8.1737039 -8.1737039 0.19006433 0.0070814949 0.54336647 0.019745035 -8.1737039 0 400500 -8.1737065 -8.1737065 0.17271197 -0.081758142 0.087669045 0.512225 -8.1737065 0 400600 -8.1737078 -8.1737078 0.12124971 0.13605462 -0.06880917 0.29650369 -8.1737078 0 400700 -8.1737083 -8.1737083 -0.024737431 -0.020943238 -0.058670639 0.0054015852 -8.1737083 0 400800 -8.1737083 -8.1737083 -0.00083980932 -0.0017810904 -0.0047241256 0.003985788 -8.1737083 0 400900 -8.1737083 -8.1737083 0.0026679581 0.0040375086 0.0004859717 0.003480394 -8.1737083 0 401000 -8.1737083 -8.1737083 0.00011183985 7.6993148e-05 6.8515051e-05 0.00019001136 -8.1737083 0 401100 -8.1737083 -8.1737083 0.00016192208 0.00021489527 0.00022637175 4.44992e-05 -8.1737083 0 401112 -8.1737083 -8.1737083 0.00014820398 0.00042655474 0.00037385321 -0.000355796 -8.1737083 0 Loop time of 13.9007 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 = -8.1733548874 -8.17370833054 -8.17370833054 Force two-norm initial, final = 0.0642461 1.80743e-06 Force max component initial, final = 0.0624189 1.14743e-06 Final line search alpha, max atom move = 1 1.14743e-06 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.106 | 13.106 | 13.106 | 0.0 | 94.29 Neigh | 0.071477 | 0.071477 | 0.071477 | 0.0 | 0.51 Comm | 0.15237 | 0.15237 | 0.15237 | 0.0 | 1.10 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.022259 | 0.022259 | 0.022259 | 0.0 | 0.16 Other | | 0.548 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401112 -8.1780167 -8.1780167 -8.342488 2.1385623 -2.2158856 -24.950141 -8.1780167 0 401200 -8.1784325 -8.1784325 0.1876177 -0.43818749 -0.080550858 1.0815914 -8.1784325 0 401300 -8.1784332 -8.1784332 0.033783956 0.10831194 0.03726523 -0.044225301 -8.1784332 0 401400 -8.1784332 -8.1784332 0.0061453689 0.0068336552 0.0039859898 0.0076164617 -8.1784332 0 401500 -8.1784332 -8.1784332 -9.0204152e-05 -0.00048629684 -0.0001512687 0.00036695308 -8.1784332 0 401587 -8.1784332 -8.1784332 -0.00052845515 -0.00036375498 -0.00066787774 -0.00055373274 -8.1784332 0 Loop time of 7.63268 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17801674842 -8.17843320453 -8.17843320453 Force two-norm initial, final = 0.0691132 2.54192e-06 Force max component initial, final = 0.067121 1.79607e-06 Final line search alpha, max atom move = 1 1.79607e-06 Iterations, force evaluations = 475 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1545 | 7.1545 | 7.1545 | 0.0 | 93.73 Neigh | 0.15503 | 0.15503 | 0.15503 | 0.0 | 2.03 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 1.48 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.01 Other | | 0.2092 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 401587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401587 -8.1828657 -8.1828657 -8.4693732 2.06133 -2.3344679 -25.134982 -8.1828657 0 401600 -8.1832243 -8.1832243 -2.1570034 -1.9899652 -2.8534285 -1.6276165 -8.1832243 0 401700 -8.1832945 -8.1832945 -0.013822121 -0.021355763 -0.043280055 0.023169455 -8.1832945 0 401800 -8.183295 -8.183295 0.0092032715 0.002060035 0.0084334167 0.017116363 -8.183295 0 401900 -8.183295 -8.183295 0.00041785003 0.00065481348 0.0005847147 1.4021923e-05 -8.183295 0 402000 -8.183295 -8.183295 -1.3548547e-05 8.6754512e-05 -9.5303095e-05 -3.2097057e-05 -8.183295 0 402087 -8.183295 -8.183295 -1.1501839e-05 -2.2711712e-05 -2.0815904e-06 -9.7122158e-06 -8.183295 0 Loop time of 8.02753 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18286572076 -8.18329501817 -8.18329501817 Force two-norm initial, final = 0.0696377 6.71047e-08 Force max component initial, final = 0.0675892 6.1039e-08 Final line search alpha, max atom move = 1 6.1039e-08 Iterations, force evaluations = 500 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.441 | 7.441 | 7.441 | 0.0 | 92.69 Neigh | 0.035458 | 0.035458 | 0.035458 | 0.0 | 0.44 Comm | 0.20354 | 0.20354 | 0.20354 | 0.0 | 2.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.017375 | 0.017375 | 0.017375 | 0.0 | 0.22 Other | | 0.33 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 402087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402087 -8.1874178 -8.1874178 -7.7918628 1.8153611 -2.2424856 -22.948464 -8.1874178 0 402100 -8.1877078 -8.1877078 -0.089889965 -1.0224046 -0.73319741 1.4859321 -8.1877078 0 402200 -8.1877763 -8.1877763 -0.19742923 -0.6235147 -0.046608094 0.077835092 -8.1877763 0 402300 -8.1877769 -8.1877769 -0.014083007 -0.050321332 -0.0079517997 0.01602411 -8.1877769 0 402400 -8.187777 -8.187777 -0.038829033 -0.082761112 -0.013738349 -0.019987637 -8.187777 0 402500 -8.187777 -8.187777 -5.8873477e-05 -0.00056715315 -0.00026851775 0.00065905047 -8.187777 0 402600 -8.187777 -8.187777 0.00054063333 0.00053196063 0.0006574199 0.00043251947 -8.187777 0 402631 -8.187777 -8.187777 3.7470221e-05 -1.9494262e-05 -0.00016266575 0.00029457068 -8.187777 0 Loop time of 8.72768 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 = -8.18741783361 -8.18777703686 -8.18777703686 Force two-norm initial, final = 0.0635977 1.0966e-06 Force max component initial, final = 0.0616833 7.91834e-07 Final line search alpha, max atom move = 1 7.91834e-07 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1492 | 8.1492 | 8.1492 | 0.0 | 93.37 Neigh | 0.049679 | 0.049679 | 0.049679 | 0.0 | 0.57 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 2.53 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.01 Other | | 0.3065 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 402631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402631 -8.1909449 -8.1909449 -5.9457443 1.2908291 -1.7959228 -17.332139 -8.1909449 0 402700 -8.1911469 -8.1911469 -0.063712785 -0.11665864 0.15371679 -0.2281965 -8.1911469 0 402800 -8.1911478 -8.1911478 0.052909473 0.020706986 0.079893282 0.058128151 -8.1911478 0 402900 -8.1911479 -8.1911479 0.072001163 0.052790739 0.11844924 0.044763514 -8.1911479 0 403000 -8.1911481 -8.1911481 0.0014858366 -0.036366668 -0.13163788 0.17246206 -8.1911481 0 403100 -8.1911482 -8.1911482 -0.0090091458 0.0084428641 0.0062096285 -0.04167993 -8.1911482 0 403200 -8.1911482 -8.1911482 0.0031472806 -0.00058150178 0.003438332 0.0065850117 -8.1911482 0 403300 -8.1911482 -8.1911482 -0.0002561312 0.00028628759 -0.0011062219 5.1540747e-05 -8.1911482 0 403400 -8.1911482 -8.1911482 0.0010404056 0.00034539864 0.0018259695 0.00094984872 -8.1911482 0 403500 -8.1911482 -8.1911482 -0.00037530914 -0.0013416358 -0.00054663036 0.00076233876 -8.1911482 0 403600 -8.1911482 -8.1911482 -0.00020889916 0.00018789475 -0.00053088628 -0.00028370595 -8.1911482 0 403700 -8.1911482 -8.1911482 -2.6825432e-05 2.7027359e-05 -8.7371827e-06 -9.876647e-05 -8.1911482 0 403800 -8.1911482 -8.1911482 -1.5669039e-06 -2.7760832e-06 -1.1057028e-06 -8.1892554e-07 -8.1911482 0 403900 -8.1911482 -8.1911482 -1.0499762e-07 3.8045724e-08 -1.1653086e-07 -2.3650772e-07 -8.1911482 0 403940 -8.1911482 -8.1911482 -8.0767224e-08 -5.662729e-08 3.5046698e-08 -2.2072108e-07 -8.1911482 0 Loop time of 20.9645 on 1 procs for 1309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19094485706 -8.19114822509 -8.19114822509 Force two-norm initial, final = 0.0480528 7.19118e-10 Force max component initial, final = 0.0465698 5.93093e-10 Final line search alpha, max atom move = 1 5.93093e-10 Iterations, force evaluations = 1309 2615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 93.64 Neigh | 0.0097752 | 0.0097752 | 0.0097752 | 0.0 | 0.05 Comm | 0.38132 | 0.38132 | 0.38132 | 0.0 | 1.82 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.023173 | 0.023173 | 0.023173 | 0.0 | 0.11 Other | | 0.9195 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 403940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403940 -8.1926065 -8.1926065 -2.7130315 0.72551633 -0.96553181 -7.8990791 -8.1926065 0 404000 -8.1926475 -8.1926475 0.050522587 0.032850046 0.083108678 0.035609037 -8.1926475 0 404100 -8.1926478 -8.1926478 -0.0059910327 -0.010368084 -0.016745835 0.0091408207 -8.1926478 0 404200 -8.1926478 -8.1926478 -0.02699295 -0.042485335 -0.022438834 -0.016054681 -8.1926478 0 404300 -8.1926478 -8.1926478 -0.0004676773 -0.0066142344 -0.013488819 0.018700022 -8.1926478 0 404400 -8.1926478 -8.1926478 -0.0012266785 -0.0033830321 -0.00040320378 0.00010620028 -8.1926478 0 404500 -8.1926478 -8.1926478 -1.0805691e-07 -7.46856e-07 8.9405323e-08 3.3327994e-07 -8.1926478 0 404501 -8.1926478 -8.1926478 -1.0805691e-07 -7.46856e-07 8.9405323e-08 3.3327994e-07 -8.1926478 0 Loop time of 9.00426 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19260652699 -8.19264779083 -8.19264779083 Force two-norm initial, final = 0.0219788 6.28592e-09 Force max component initial, final = 0.0212183 2.00582e-09 Final line search alpha, max atom move = 0.5 1.00291e-09 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3076 | 8.3076 | 8.3076 | 0.0 | 92.26 Neigh | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.23 Comm | 0.074882 | 0.074882 | 0.074882 | 0.0 | 0.83 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.24 Other | | 0.5791 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 404501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404501 -8.191848 -8.191848 1.484277 0.047229171 0.15405639 4.2515455 -8.191848 0 404600 -8.1918591 -8.1918591 -0.00010531854 0.0034765566 -0.003441528 -0.00035098424 -8.1918591 0 404700 -8.1918591 -8.1918591 0.0011052211 -0.0001514915 0.00078040964 0.002686745 -8.1918591 0 404757 -8.1918591 -8.1918591 -4.2720846e-05 -5.3345408e-05 -0.00029135176 0.00021653463 -8.1918591 0 Loop time of 4.08196 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19184800246 -8.19185912998 -8.19185912998 Force two-norm initial, final = 0.0117001 1.10669e-06 Force max component initial, final = 0.011419 7.82572e-07 Final line search alpha, max atom move = 1 7.82572e-07 Iterations, force evaluations = 256 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9002 | 3.9002 | 3.9002 | 0.0 | 95.55 Neigh | 0.0028791 | 0.0028791 | 0.0028791 | 0.0 | 0.07 Comm | 0.009937 | 0.009937 | 0.009937 | 0.0 | 0.24 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Other | | 0.1683 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 404757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404757 -8.1888223 -8.1888223 5.637516 -0.68414393 1.2791537 16.317538 -8.1888223 0 404800 -8.1889751 -8.1889751 0.1006567 0.18023393 0.39072196 -0.26898577 -8.1889751 0 404900 -8.1889792 -8.1889792 0.11698794 0.00082303144 0.087430961 0.26270983 -8.1889792 0 405000 -8.1889793 -8.1889793 -0.01268945 -0.054196526 -0.11650465 0.13263282 -8.1889793 0 405100 -8.1889794 -8.1889794 -0.027544077 -0.0080870927 -0.06586972 -0.0086754171 -8.1889794 0 405200 -8.1889794 -8.1889794 0.00051165286 0.00088265181 0.00070977128 -5.7464495e-05 -8.1889794 0 405300 -8.1889794 -8.1889794 0.00010063955 1.9001324e-05 0.00010881298 0.00017410435 -8.1889794 0 405400 -8.1889794 -8.1889794 1.457361e-06 3.7739807e-06 3.0414722e-08 5.6768748e-07 -8.1889794 0 405473 -8.1889794 -8.1889794 -1.8321503e-07 -8.2831821e-07 9.4397845e-08 1.8427526e-07 -8.1889794 0 Loop time of 11.3886 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18882233442 -8.18897937497 -8.18897937497 Force two-norm initial, final = 0.0450581 2.30128e-09 Force max component initial, final = 0.0438293 2.22561e-09 Final line search alpha, max atom move = 1 2.22561e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 94.88 Neigh | 0.047695 | 0.047695 | 0.047695 | 0.0 | 0.42 Comm | 0.088781 | 0.088781 | 0.088781 | 0.0 | 0.78 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.01 Other | | 0.4446 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 405473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405473 -8.1843274 -8.1843274 8.604079 -1.5229511 2.1028136 25.232375 -8.1843274 0 405500 -8.1846515 -8.1846515 -0.43763186 -1.1291496 -0.48602269 0.30227675 -8.1846515 0 405600 -8.1846866 -8.1846866 -0.048873664 -0.040576782 0.062541436 -0.16858565 -8.1846866 0 405700 -8.1846872 -8.1846872 0.079120844 0.11355101 0.090929429 0.032882088 -8.1846872 0 405800 -8.1846873 -8.1846873 -0.010819678 -0.031287851 -0.029093739 0.027922555 -8.1846873 0 405900 -8.1846873 -8.1846873 0.0026442491 0.0033897682 0.0025767967 0.0019661825 -8.1846873 0 406000 -8.1846873 -8.1846873 0.0010151973 0.00047152704 0.00060672796 0.0019673367 -8.1846873 0 406083 -8.1846873 -8.1846873 -2.3840393e-05 -2.2099527e-05 -9.6931061e-07 -4.8452342e-05 -8.1846873 0 Loop time of 9.74196 on 1 procs for 610 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 = -8.18432736654 -8.18468728884 -8.18468728884 Force two-norm initial, final = 0.0697678 3.15932e-07 Force max component initial, final = 0.0677903 1.30165e-07 Final line search alpha, max atom move = 1 1.30165e-07 Iterations, force evaluations = 610 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2643 | 9.2643 | 9.2643 | 0.0 | 95.10 Neigh | 0.0040457 | 0.0040457 | 0.0040457 | 0.0 | 0.04 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 1.46 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.01 Other | | 0.3303 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 406083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406083 -8.1792767 -8.1792767 10.093296 -2.1272523 2.5048279 29.902311 -8.1792767 0 406100 -8.1796948 -8.1796948 -0.14485653 -0.11741524 0.066772816 -0.38392716 -8.1796948 0 406200 -8.1797653 -8.1797653 0.039189901 0.052508897 0.0590562 0.0060046037 -8.1797653 0 406300 -8.1797655 -8.1797655 -0.0039097652 -0.016720648 -0.027991959 0.032983311 -8.1797655 0 406400 -8.1797656 -8.1797656 -0.0034385623 -0.021147706 -0.012588688 0.023420708 -8.1797656 0 406500 -8.1797656 -8.1797656 0.0075695926 0.0022671076 0.0038407635 0.016600907 -8.1797656 0 406600 -8.1797656 -8.1797656 0.0017093123 0.0039928847 0.0032076591 -0.0020726068 -8.1797656 0 406700 -8.1797656 -8.1797656 -5.4077045e-05 -3.291464e-05 -4.0569708e-05 -8.8746787e-05 -8.1797656 0 406730 -8.1797656 -8.1797656 -9.3805241e-06 -1.1860911e-05 -1.047657e-05 -5.8040918e-06 -8.1797656 0 Loop time of 10.3521 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 = -8.17927672373 -8.17976559929 -8.17976559929 Force two-norm initial, final = 0.0827293 4.79265e-08 Force max component initial, final = 0.080365 3.1895e-08 Final line search alpha, max atom move = 1 3.1895e-08 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5964 | 9.5964 | 9.5964 | 0.0 | 92.70 Neigh | 0.092749 | 0.092749 | 0.092749 | 0.0 | 0.90 Comm | 0.18027 | 0.18027 | 0.18027 | 0.0 | 1.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.01 Other | | 0.4811 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 406730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406730 -8.1743154 -8.1743154 10.302671 -2.4161781 2.5138338 30.810357 -8.1743154 0 406800 -8.1748135 -8.1748135 0.51821186 0.68120835 1.2002448 -0.32681761 -8.1748135 0 406900 -8.1748241 -8.1748241 -0.016846304 -0.1899114 0.048575812 0.090796681 -8.1748241 0 407000 -8.1748242 -8.1748242 -0.030853974 -0.10350262 -0.0004406991 0.011381401 -8.1748242 0 407100 -8.1748242 -8.1748242 0.020322135 0.040409561 0.025340847 -0.0047840027 -8.1748242 0 407200 -8.1748243 -8.1748243 0.019046142 0.0058674049 0.03063464 0.02063638 -8.1748243 0 407300 -8.1748243 -8.1748243 -0.00019383285 -0.0003804004 -8.5212774e-05 -0.00011588537 -8.1748243 0 407400 -8.1748243 -8.1748243 -5.9921288e-05 -0.00054116876 0.00021452843 0.00014687646 -8.1748243 0 407436 -8.1748243 -8.1748243 -2.2976537e-08 -7.117239e-07 1.3035263e-07 5.1244166e-07 -8.1748243 0 Loop time of 11.2806 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17431542895 -8.17482425955 -8.17482425955 Force two-norm initial, final = 0.085258 1.61095e-07 Force max component initial, final = 0.0828405 3.22234e-08 Final line search alpha, max atom move = 0.5 1.61117e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.316 | 10.316 | 10.316 | 0.0 | 91.45 Neigh | 0.11629 | 0.11629 | 0.11629 | 0.0 | 1.03 Comm | 0.19917 | 0.19917 | 0.19917 | 0.0 | 1.77 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.042319 | 0.042319 | 0.042319 | 0.0 | 0.38 Other | | 0.6068 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407436 -8.1697958 -8.1697958 9.6605938 -2.4514559 2.3301899 29.103047 -8.1697958 0 407500 -8.1702372 -8.1702372 0.16182666 0.1763507 0.17630702 0.13282226 -8.1702372 0 407600 -8.1702464 -8.1702464 0.042205553 -0.0074173098 0.23401638 -0.099982406 -8.1702464 0 407700 -8.1702465 -8.1702465 -0.0020225063 -0.0059926995 -0.0091382805 0.0090634611 -8.1702465 0 407800 -8.1702465 -8.1702465 -8.3587207e-05 -0.00014043004 -4.1988028e-05 -6.8343554e-05 -8.1702465 0 407818 -8.1702465 -8.1702465 -1.8920314e-05 2.3135086e-05 -0.00011414632 3.4250286e-05 -8.1702465 0 Loop time of 6.15036 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16979584307 -8.17024646487 -8.17024646487 Force two-norm initial, final = 0.0805502 4.95963e-07 Force max component initial, final = 0.0782849 3.07161e-07 Final line search alpha, max atom move = 1 3.07161e-07 Iterations, force evaluations = 382 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8538 | 5.8538 | 5.8538 | 0.0 | 95.18 Neigh | 0.073374 | 0.073374 | 0.073374 | 0.0 | 1.19 Comm | 0.097085 | 0.097085 | 0.097085 | 0.0 | 1.58 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.021231 | 0.021231 | 0.021231 | 0.0 | 0.35 Other | | 0.1047 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 407818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407818 -8.1658802 -8.1658802 8.5102315 -2.3485528 2.0296182 25.849629 -8.1658802 0 407900 -8.166234 -8.166234 0.023379064 -0.27528599 0.19317499 0.1522482 -8.166234 0 408000 -8.1662362 -8.1662362 -0.0083877367 -0.017961117 0.069553861 -0.076755954 -8.1662362 0 408100 -8.1662363 -8.1662363 0.0042248467 0.0046099287 -0.0065667011 0.014631312 -8.1662363 0 408200 -8.1662363 -8.1662363 -0.00077332843 6.2722287e-05 -0.001505073 -0.00087763457 -8.1662363 0 408300 -8.1662363 -8.1662363 5.8278801e-05 -0.00067295652 0.00066127452 0.00018651841 -8.1662363 0 408400 -8.1662363 -8.1662363 0.00012401569 0.00031381787 -2.6058119e-05 8.428732e-05 -8.1662363 0 408500 -8.1662363 -8.1662363 -8.8021747e-05 -9.5312284e-05 -4.20968e-05 -0.00012665616 -8.1662363 0 408524 -8.1662363 -8.1662363 -1.8761375e-07 -1.3791227e-07 -4.2196959e-07 -2.9593971e-09 -8.1662363 0 Loop time of 11.2496 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16588021187 -8.16623625855 -8.16623625855 Force two-norm initial, final = 0.0715696 5.14944e-08 Force max component initial, final = 0.0695637 1.24775e-08 Final line search alpha, max atom move = 0.5 6.23873e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 94.26 Neigh | 0.0084448 | 0.0084448 | 0.0084448 | 0.0 | 0.08 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.93 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.01 Other | | 0.5305 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 408524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408524 -8.1626319 -8.1626319 7.1179368 -2.1166658 1.6777753 21.792701 -8.1626319 0 408600 -8.1628844 -8.1628844 0.10703726 0.092935195 0.10742206 0.12075452 -8.1628844 0 408700 -8.1628868 -8.1628868 0.036946197 0.022261945 0.0056349754 0.082941669 -8.1628868 0 408800 -8.1628868 -8.1628868 -0.0009084172 -0.0018138334 -0.0013293365 0.00041791831 -8.1628868 0 408900 -8.1628868 -8.1628868 0.0010058612 0.00010968158 0.00046396493 0.0024439372 -8.1628868 0 408969 -8.1628868 -8.1628868 0.00030816177 0.00071306025 0.00049756284 -0.00028613778 -8.1628868 0 Loop time of 7.11909 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 = -8.16263191968 -8.16288680822 -8.16288680822 Force two-norm initial, final = 0.0603615 2.61627e-06 Force max component initial, final = 0.0586694 1.92042e-06 Final line search alpha, max atom move = 1 1.92042e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7376 | 6.7376 | 6.7376 | 0.0 | 94.64 Neigh | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.31 Comm | 0.070499 | 0.070499 | 0.070499 | 0.0 | 0.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.01 Other | | 0.2879 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 408969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408969 -8.1600571 -8.1600571 5.6350554 -1.7758471 1.315092 17.365921 -8.1600571 0 409000 -8.1602074 -8.1602074 0.15380912 0.298571 0.13034276 0.032513593 -8.1602074 0 409100 -8.1602207 -8.1602207 0.0044369917 0.12241478 -0.081454427 -0.027649376 -8.1602207 0 409200 -8.1602212 -8.1602212 -0.051365782 -0.022215204 -0.037248692 -0.094633448 -8.1602212 0 409300 -8.1602214 -8.1602214 0.039983812 0.032330639 0.069176326 0.018444471 -8.1602214 0 409400 -8.1602215 -8.1602215 0.0093187153 0.0072457909 0.011391839 0.0093185158 -8.1602215 0 409500 -8.1602215 -8.1602215 -0.00019437212 -0.0018905465 0.0014367131 -0.00012928299 -8.1602215 0 409549 -8.1602215 -8.1602215 4.1308073e-05 6.8716465e-05 1.4752875e-05 4.0454879e-05 -8.1602215 0 Loop time of 9.27541 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 = -8.16005713636 -8.16022150337 -8.16022150337 Force two-norm initial, final = 0.0481231 2.63754e-07 Force max component initial, final = 0.0467679 1.85117e-07 Final line search alpha, max atom move = 1 1.85117e-07 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5507 | 8.5507 | 8.5507 | 0.0 | 92.19 Neigh | 0.053427 | 0.053427 | 0.053427 | 0.0 | 0.58 Comm | 0.092524 | 0.092524 | 0.092524 | 0.0 | 1.00 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.01 Other | | 0.5773 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 409549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409549 -8.1581457 -8.1581457 4.1943742 -1.3393421 0.97564411 12.946821 -8.1581457 0 409600 -8.1582354 -8.1582354 0.042370999 -0.75409648 1.3728468 -0.49163736 -8.1582354 0 409700 -8.1582383 -8.1582383 0.040933048 0.016384848 0.093622573 0.012791722 -8.1582383 0 409800 -8.1582384 -8.1582384 -0.015208527 -0.023047193 -0.0076912085 -0.014887179 -8.1582384 0 409900 -8.1582384 -8.1582384 0.0043605001 -0.002293965 0.0062895212 0.0090859442 -8.1582384 0 410000 -8.1582384 -8.1582384 0.016841797 0.013299696 0.013405375 0.02382032 -8.1582384 0 410100 -8.1582384 -8.1582384 0.0062748354 0.0058020191 0.005781751 0.0072407361 -8.1582384 0 410200 -8.1582384 -8.1582384 0.00040729416 0.00040762918 0.00040813622 0.00040611709 -8.1582384 0 410255 -8.1582384 -8.1582384 -1.4671688e-06 0.00017943142 -0.00018035236 -3.4805663e-06 -8.1582384 0 Loop time of 11.1854 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15814570044 -8.15823842654 -8.15823842654 Force two-norm initial, final = 0.0358797 7.36382e-07 Force max component initial, final = 0.0348767 4.85936e-07 Final line search alpha, max atom move = 0.5 2.42968e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.175 | 10.175 | 10.175 | 0.0 | 90.97 Neigh | 0.024552 | 0.024552 | 0.024552 | 0.0 | 0.22 Comm | 0.18178 | 0.18178 | 0.18178 | 0.0 | 1.63 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.20 Other | | 0.7816 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 410255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410255 -8.156886 -8.156886 2.7165671 -0.94866363 0.61583792 8.4825271 -8.156886 0 410300 -8.1569256 -8.1569256 -0.052118227 -0.018373496 -0.097521986 -0.0404592 -8.1569256 0 410400 -8.1569268 -8.1569268 0.022774646 0.042621263 -0.0047172777 0.030419952 -8.1569268 0 410500 -8.1569268 -8.1569268 0.0081518104 0.035156501 0.012680679 -0.023381749 -8.1569268 0 410600 -8.1569268 -8.1569268 0.00016666944 -0.00097784739 0.002388134 -0.00091027828 -8.1569268 0 410635 -8.1569268 -8.1569268 0.00012595159 -0.00045283186 0.00075151454 7.9172097e-05 -8.1569268 0 Loop time of 6.04371 on 1 procs for 380 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15688604001 -8.1569268062 -8.1569268062 Force two-norm initial, final = 0.023529 2.4313e-06 Force max component initial, final = 0.0228555 2.02516e-06 Final line search alpha, max atom move = 1 2.02516e-06 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8081 | 5.8081 | 5.8081 | 0.0 | 96.10 Neigh | 0.0054791 | 0.0054791 | 0.0054791 | 0.0 | 0.09 Comm | 0.051334 | 0.051334 | 0.051334 | 0.0 | 0.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.01 Other | | 0.1778 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 410635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410635 -8.156263 -8.156263 1.3376346 -0.49571917 0.29558393 4.213039 -8.156263 0 410700 -8.1562731 -8.1562731 -0.040918431 -0.15483197 0.019163306 0.012913373 -8.1562731 0 410800 -8.1562733 -8.1562733 -0.0030370684 0.0030302459 -0.0063253523 -0.0058160987 -8.1562733 0 410900 -8.1562733 -8.1562733 0.0040620204 0.0064141473 1.6140012e-05 0.0057557739 -8.1562733 0 411000 -8.1562733 -8.1562733 -0.0028696293 -0.0014761852 -0.0046888788 -0.0024438241 -8.1562733 0 411100 -8.1562733 -8.1562733 0.00031727968 0.0005330917 0.00010969622 0.00030905112 -8.1562733 0 411144 -8.1562733 -8.1562733 -8.8374585e-05 0.00013521035 -0.00049623251 9.5898404e-05 -8.1562733 0 Loop time of 8.08237 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15626304091 -8.15627331606 -8.15627331606 Force two-norm initial, final = 0.0116931 1.41204e-06 Force max component initial, final = 0.0113533 1.33734e-06 Final line search alpha, max atom move = 1 1.33734e-06 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4915 | 7.4915 | 7.4915 | 0.0 | 92.69 Neigh | 0.023129 | 0.023129 | 0.023129 | 0.0 | 0.29 Comm | 0.13746 | 0.13746 | 0.13746 | 0.0 | 1.70 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.27 Other | | 0.4087 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 411144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411144 -8.1562678 -8.1562678 -0.052568702 -0.10142797 0.0034397162 -0.059717852 -8.1562678 0 411200 -8.1562678 -8.1562678 0.00056649256 -0.0017014563 0.0013888554 0.0020120785 -8.1562678 0 411279 -8.1562678 -8.1562678 -0.00010366435 -0.00029805934 0.00013415712 -0.00014709085 -8.1562678 0 Loop time of 2.14122 on 1 procs for 135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15626780841 -8.15626781084 -8.15626781084 Force two-norm initial, final = 0.000319922 9.87758e-07 Force max component initial, final = 0.000273349 8.0327e-07 Final line search alpha, max atom move = 1 8.0327e-07 Iterations, force evaluations = 135 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0798 | 2.0798 | 2.0798 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04589 | 0.04589 | 0.04589 | 0.0 | 2.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Other | | 0.0152 | | | 0.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 411279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411279 -8.1568983 -8.1568983 -1.3317107 0.36380354 -0.27475536 -4.0841801 -8.1568983 0 411300 -8.1569066 -8.1569066 0.24180939 0.13585898 0.21590586 0.37366333 -8.1569066 0 411400 -8.1569078 -8.1569078 -0.056815487 -0.087776951 -0.012458968 -0.070210542 -8.1569078 0 411500 -8.1569079 -8.1569079 0.0012017064 0.0041784758 -0.0027573726 0.002184016 -8.1569079 0 411600 -8.1569079 -8.1569079 0.00011459056 -0.0014420259 0.0082826367 -0.0064968392 -8.1569079 0 411700 -8.1569079 -8.1569079 -0.00025539178 -0.00010315296 -6.0936126e-05 -0.00060208625 -8.1569079 0 411716 -8.1569079 -8.1569079 -0.00016442549 7.711352e-05 -8.5472444e-05 -0.00048491753 -8.1569079 0 Loop time of 6.93181 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15689829342 -8.15690787401 -8.15690787401 Force two-norm initial, final = 0.0112871 1.40392e-06 Force max component initial, final = 0.0110069 1.30685e-06 Final line search alpha, max atom move = 1 1.30685e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4543 | 6.4543 | 6.4543 | 0.0 | 93.11 Neigh | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.31 Comm | 0.090228 | 0.090228 | 0.090228 | 0.0 | 1.30 Output | 0.0165 | 0.0165 | 0.0165 | 0.0 | 0.24 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.348 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 411716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411716 -8.1581634 -8.1581634 -2.597475 0.78009907 -0.5632067 -8.0093173 -8.1581634 0 411800 -8.158201 -8.158201 -0.021979488 -0.083240002 0.031489102 -0.014187564 -8.158201 0 411900 -8.1582017 -8.1582017 0.00015665332 0.0045200729 -0.0026929107 -0.0013572023 -8.1582017 0 412000 -8.1582017 -8.1582017 0.0031028577 0.0038688753 0.003379784 0.002059914 -8.1582017 0 412074 -8.1582017 -8.1582017 2.9577544e-07 -6.1459164e-06 6.949986e-06 8.3256684e-08 -8.1582017 0 Loop time of 5.73038 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15816343209 -8.15820166374 -8.15820166374 Force two-norm initial, final = 0.0221676 1.41941e-07 Force max component initial, final = 0.0215835 2.60298e-08 Final line search alpha, max atom move = 0.5 1.30149e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2775 | 5.2775 | 5.2775 | 0.0 | 92.10 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 0.43 Comm | 0.095652 | 0.095652 | 0.095652 | 0.0 | 1.67 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.37 Other | | 0.3111 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 412074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412074 -8.1600797 -8.1600797 -3.8499851 1.140462 -0.86241778 -11.828 -8.1600797 0 412100 -8.1601553 -8.1601553 0.021404706 0.14766583 -0.31317387 0.22972216 -8.1601553 0 412200 -8.1601644 -8.1601644 -0.027761684 -0.048340632 0.066653826 -0.10159825 -8.1601644 0 412300 -8.1601648 -8.1601648 -0.076697315 -0.091047278 -0.13999908 0.0009544081 -8.1601648 0 412400 -8.1601652 -8.1601652 0.012918456 -0.084204834 0.11239287 0.010567334 -8.1601652 0 412500 -8.1601652 -8.1601652 -0.00021973106 0.0015772742 -0.001942175 -0.00029429238 -8.1601652 0 412600 -8.1601652 -8.1601652 0.00013883809 0.00022514725 -0.0004059283 0.00059729533 -8.1601652 0 412700 -8.1601652 -8.1601652 -6.3973393e-06 -3.911389e-05 1.7724954e-05 2.1969187e-06 -8.1601652 0 412764 -8.1601652 -8.1601652 -4.5536251e-08 -7.1210279e-06 1.6317641e-06 5.3526551e-06 -8.1601652 0 Loop time of 10.9795 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 = -8.16007965251 -8.16016516727 -8.16016516727 Force two-norm initial, final = 0.0327457 2.44338e-08 Force max component initial, final = 0.0318695 1.91826e-08 Final line search alpha, max atom move = 1 1.91826e-08 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.124 | 10.124 | 10.124 | 0.0 | 92.21 Neigh | 0.025945 | 0.025945 | 0.025945 | 0.0 | 0.24 Comm | 0.28328 | 0.28328 | 0.28328 | 0.0 | 2.58 Output | 0.020598 | 0.020598 | 0.020598 | 0.0 | 0.19 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.01 Other | | 0.5245 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 412764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412764 -8.1626616 -8.1626616 -5.0406845 1.5001124 -1.1341817 -15.487984 -8.1626616 0 412800 -8.1628041 -8.1628041 -0.24897153 -0.228078 -0.24827788 -0.27055869 -8.1628041 0 412900 -8.1628115 -8.1628115 -0.17313805 -0.10855945 -0.17395557 -0.23689914 -8.1628115 0 413000 -8.1628116 -8.1628116 -0.013441109 -0.03828836 -0.010074911 0.0080399433 -8.1628116 0 413100 -8.1628116 -8.1628116 0.000268927 0.00021052983 -0.00016076503 0.00075701618 -8.1628116 0 413116 -8.1628116 -8.1628116 -7.0481228e-05 1.7417016e-05 -4.4263648e-05 -0.00018459705 -8.1628116 0 Loop time of 5.63282 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16266161765 -8.16281156717 -8.16281156717 Force two-norm initial, final = 0.042885 1.04424e-06 Force max component initial, final = 0.0417222 4.97277e-07 Final line search alpha, max atom move = 1 4.97277e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.199 | 5.199 | 5.199 | 0.0 | 92.30 Neigh | 0.027459 | 0.027459 | 0.027459 | 0.0 | 0.49 Comm | 0.087445 | 0.087445 | 0.087445 | 0.0 | 1.55 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.01 Other | | 0.3181 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 413116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413116 -8.1659138 -8.1659138 -6.1753504 1.7983384 -1.3999589 -18.924431 -8.1659138 0 413200 -8.1661415 -8.1661415 -0.21355697 0.0078332185 -0.35100566 -0.29749847 -8.1661415 0 413300 -8.1661424 -8.1661424 0.01266793 0.07684867 0.039127704 -0.077972583 -8.1661424 0 413400 -8.1661425 -8.1661425 0.050058731 0.034996852 0.080017922 0.035161417 -8.1661425 0 413500 -8.1661425 -8.1661425 -0.0063163565 -0.0019173892 -0.0012773396 -0.015754341 -8.1661425 0 413600 -8.1661426 -8.1661426 -0.021711523 -0.029865986 0.0014481703 -0.036716754 -8.1661426 0 413700 -8.1661426 -8.1661426 -0.0054899055 -0.0025279554 -0.0081109344 -0.0058308268 -8.1661426 0 413773 -8.1661426 -8.1661426 0.00061300097 0.00089864761 0.00014987936 0.00079047595 -8.1661426 0 Loop time of 10.4664 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1659138479 -8.16614257246 -8.16614257246 Force two-norm initial, final = 0.0523978 3.73311e-06 Force max component initial, final = 0.0509652 2.41921e-06 Final line search alpha, max atom move = 1 2.41921e-06 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7126 | 9.7126 | 9.7126 | 0.0 | 92.80 Neigh | 0.0099022 | 0.0099022 | 0.0099022 | 0.0 | 0.09 Comm | 0.24579 | 0.24579 | 0.24579 | 0.0 | 2.35 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.01 Other | | 0.4965 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 413773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413773 -8.1698147 -8.1698147 -7.2474371 1.9474898 -1.670568 -22.019233 -8.1698147 0 413800 -8.170102 -8.170102 0.23089668 0.28500745 -0.057532542 0.46521512 -8.170102 0 413900 -8.1701298 -8.1701298 0.13878377 0.0933836 0.08894187 0.23402583 -8.1701298 0 414000 -8.1701302 -8.1701302 0.12229675 0.20954467 0.17047526 -0.013129696 -8.1701302 0 414100 -8.1701303 -8.1701303 -0.016818592 0.022145466 -0.011464081 -0.061137161 -8.1701303 0 414200 -8.1701303 -8.1701303 -0.0093974773 -0.010715148 -0.0056255611 -0.011851723 -8.1701303 0 414300 -8.1701303 -8.1701303 0.00030600273 -0.0010843136 0.0019101316 9.219016e-05 -8.1701303 0 414400 -8.1701303 -8.1701303 6.2004914e-05 -5.2464911e-05 0.00013175636 0.0001067233 -8.1701303 0 414484 -8.1701303 -8.1701303 5.1668218e-09 1.4436028e-06 3.857009e-06 -5.2851113e-06 -8.1701303 0 Loop time of 11.3234 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16981472732 -8.17013033484 -8.17013033484 Force two-norm initial, final = 0.0609421 1.98618e-08 Force max component initial, final = 0.0592797 1.42287e-08 Final line search alpha, max atom move = 0.5 7.11437e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 93.65 Neigh | 0.066611 | 0.066611 | 0.066611 | 0.0 | 0.59 Comm | 0.084923 | 0.084923 | 0.084923 | 0.0 | 0.75 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.19 Other | | 0.5456 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 414484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414484 -8.174287 -8.174287 -8.1225373 2.0032976 -1.9040216 -24.466888 -8.174287 0 414500 -8.1746237 -8.1746237 0.14168527 0.08372651 0.18669282 0.15463649 -8.1746237 0 414600 -8.1746816 -8.1746816 0.023631264 -0.33831269 0.32200841 0.087198076 -8.1746816 0 414700 -8.1746836 -8.1746836 0.048556981 0.11044414 -0.032305903 0.067532701 -8.1746836 0 414800 -8.1746838 -8.1746838 0.0075937554 -0.0086904138 0.056398108 -0.024926428 -8.1746838 0 414900 -8.1746838 -8.1746838 0.0069374182 -0.0061632547 0.032604989 -0.0056294795 -8.1746838 0 415000 -8.1746838 -8.1746838 -0.017113678 -0.022260198 -0.010222042 -0.018858795 -8.1746838 0 415100 -8.1746838 -8.1746838 0.00079960429 0.001327622 0.00045602303 0.00061516783 -8.1746838 0 415190 -8.1746838 -8.1746838 -2.2258515e-07 9.5064447e-07 2.1911267e-06 -3.8095266e-06 -8.1746838 0 Loop time of 11.2938 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17428697325 -8.17468384418 -8.17468384418 Force two-norm initial, final = 0.0676926 2.26859e-07 Force max component initial, final = 0.0658434 4.56489e-08 Final line search alpha, max atom move = 0.5 2.28245e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 94.88 Neigh | 0.03539 | 0.03539 | 0.03539 | 0.0 | 0.31 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 0.93 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.19 Other | | 0.4154 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 415190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415190 -8.1791564 -8.1791564 -8.6240442 1.9706367 -2.0627075 -25.780062 -8.1791564 0 415200 -8.1795024 -8.1795024 -10.410262 -16.994199 -14.616488 0.37990038 -8.1795024 0 415300 -8.1796041 -8.1796041 0.0047651652 0.12795993 -0.058554233 -0.0551102 -8.1796041 0 415400 -8.1796045 -8.1796045 0.02427466 -0.039272683 0.035489092 0.076607571 -8.1796045 0 415500 -8.1796045 -8.1796045 0.0026430462 0.0072837564 0.001057742 -0.00041236001 -8.1796045 0 415600 -8.1796045 -8.1796045 0.00024461306 -0.00030998996 0.00073316267 0.00031066647 -8.1796045 0 415700 -8.1796045 -8.1796045 -8.2158125e-05 -0.00019952149 6.8063249e-05 -0.00011501614 -8.1796045 0 415707 -8.1796045 -8.1796045 -5.2052576e-05 7.5639417e-05 -0.00010412527 -0.00012767187 -8.1796045 0 Loop time of 8.29467 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.179156427 -8.17960454645 -8.17960454645 Force two-norm initial, final = 0.0713143 4.88371e-07 Force max component initial, final = 0.0693475 3.4345e-07 Final line search alpha, max atom move = 1 3.4345e-07 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8603 | 7.8603 | 7.8603 | 0.0 | 94.76 Neigh | 0.10841 | 0.10841 | 0.10841 | 0.0 | 1.31 Comm | 0.11477 | 0.11477 | 0.11477 | 0.0 | 1.38 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.01 Other | | 0.2099 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 415707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415707 -8.1840846 -8.1840846 -8.5642817 1.7541653 -2.1170623 -25.329948 -8.1840846 0 415800 -8.1845172 -8.1845172 -0.021385328 -0.073071822 0.085881762 -0.076965923 -8.1845172 0 415900 -8.1845214 -8.1845214 -0.047543801 -0.0019980557 -0.024348779 -0.11628457 -8.1845214 0 416000 -8.1845215 -8.1845215 -0.0060359388 -0.001362323 0.10496298 -0.12170847 -8.1845215 0 416100 -8.1845218 -8.1845218 -0.0038428327 -0.011207271 -0.0027872336 0.0024660069 -8.1845218 0 416200 -8.1845218 -8.1845218 0.001278217 0.0026304174 -0.0057273353 0.006931569 -8.1845218 0 416276 -8.1845218 -8.1845218 5.2932816e-05 7.3574054e-05 3.8512438e-05 4.6711956e-05 -8.1845218 0 Loop time of 9.33241 on 1 procs for 569 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 = -8.18408463312 -8.18452182311 -8.18452182311 Force two-norm initial, final = 0.0700568 3.01394e-07 Force max component initial, final = 0.0681065 1.97713e-07 Final line search alpha, max atom move = 1 1.97713e-07 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6259 | 8.6259 | 8.6259 | 0.0 | 92.43 Neigh | 0.15324 | 0.15324 | 0.15324 | 0.0 | 1.64 Comm | 0.079895 | 0.079895 | 0.079895 | 0.0 | 0.86 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.24 Other | | 0.4512 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 416276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416276 -8.1885064 -8.1885064 -7.5244406 1.3266509 -1.8467886 -22.053184 -8.1885064 0 416300 -8.1887991 -8.1887991 0.68539519 0.86629516 0.64522408 0.54466635 -8.1887991 0 416400 -8.1888322 -8.1888322 -0.39958827 -0.54486819 -0.38434277 -0.26955387 -8.1888322 0 416500 -8.1888351 -8.1888351 0.19942563 0.1721031 0.16836118 0.25781263 -8.1888351 0 416600 -8.1888367 -8.1888367 -0.2506124 -0.27572363 -0.16360387 -0.3125097 -8.1888367 0 416700 -8.1888384 -8.1888384 -0.01910032 -0.005103844 -0.0069637485 -0.045233367 -8.1888384 0 416800 -8.1888384 -8.1888384 0.0057935871 0.02896946 -0.012327064 0.00073836524 -8.1888384 0 416900 -8.1888384 -8.1888384 2.0342907e-05 0.00052325724 -0.00065882858 0.00019660006 -8.1888384 0 416958 -8.1888384 -8.1888384 0.00018402454 0.00014216167 0.00063055115 -0.0002206392 -8.1888384 0 Loop time of 11.6527 on 1 procs for 682 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 = -8.18850639942 -8.18883843784 -8.18883843784 Force two-norm initial, final = 0.0609712 2.52881e-06 Force max component initial, final = 0.0592708 1.6942e-06 Final line search alpha, max atom move = 1 1.6942e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 92.08 Neigh | 0.057006 | 0.057006 | 0.057006 | 0.0 | 0.49 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 1.93 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.18 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.01 Other | | 0.6189 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416958 -8.191623 -8.191623 -5.2193833 0.72404625 -1.2279533 -15.154243 -8.191623 0 417000 -8.1917705 -8.1917705 -0.18852578 -0.28275361 -0.27775925 -0.0050644725 -8.1917705 0 417100 -8.1917776 -8.1917776 -0.032541957 -0.053159782 -0.024687082 -0.019779006 -8.1917776 0 417200 -8.1917776 -8.1917776 -0.00037324424 -0.0027509659 -0.00092284345 0.0025540767 -8.1917776 0 417294 -8.1917776 -8.1917776 -6.4082958e-05 -0.00015313031 -4.5281064e-05 6.1624994e-06 -8.1917776 0 Loop time of 5.67371 on 1 procs for 336 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 = -8.19162295998 -8.19177759959 -8.19177759959 Force two-norm initial, final = 0.0418707 5.46885e-07 Force max component initial, final = 0.0407145 4.11272e-07 Final line search alpha, max atom move = 1 4.11272e-07 Iterations, force evaluations = 336 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4539 | 5.4539 | 5.4539 | 0.0 | 96.13 Neigh | 0.071724 | 0.071724 | 0.071724 | 0.0 | 1.26 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.24 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.01 Other | | 0.1335 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417294 -8.1926344 -8.1926344 -1.5987288 0.067006058 -0.24774036 -4.6154522 -8.1926344 0 417300 -8.192644 -8.192644 0.073949582 0.13688593 0.017230917 0.067731896 -8.192644 0 417400 -8.1926484 -8.1926484 -0.0021254777 -0.0061119299 0.0011298237 -0.0013943271 -8.1926484 0 417500 -8.1926484 -8.1926484 -0.00053874253 0.0017842374 0.0014390268 -0.0048394918 -8.1926484 0 417600 -8.1926484 -8.1926484 -0.00012111324 0.00076537504 -0.00073414582 -0.00039456895 -8.1926484 0 417648 -8.1926484 -8.1926484 2.4942729e-06 1.127392e-05 -1.3958762e-06 -2.3952253e-06 -8.1926484 0 Loop time of 5.96305 on 1 procs for 354 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19263444807 -8.1926484156 -8.1926484156 Force two-norm initial, final = 0.0127237 3.96228e-08 Force max component initial, final = 0.0123973 3.02793e-08 Final line search alpha, max atom move = 0.5 1.51396e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6171 | 5.6171 | 5.6171 | 0.0 | 94.20 Neigh | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.02 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 1.82 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.01 Other | | 0.2351 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 417648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417648 -8.1911889 -8.1911889 2.6983763 -0.64920287 0.92125458 7.8230771 -8.1911889 0 417700 -8.191223 -8.191223 0.46358571 0.21591581 -0.0043031338 1.1791445 -8.191223 0 417800 -8.1912253 -8.1912253 0.062313587 0.060172159 -0.13222692 0.25899553 -8.1912253 0 417900 -8.1912261 -8.1912261 0.11459807 0.11249797 0.16699847 0.064297774 -8.1912261 0 418000 -8.1912263 -8.1912263 0.042843296 0.10957202 0.074923792 -0.055965929 -8.1912263 0 418100 -8.1912264 -8.1912264 0.0026979007 0.0040024971 0.0092119121 -0.0051207072 -8.1912264 0 418200 -8.1912264 -8.1912264 -0.0017607581 -0.0023860987 -0.0029370005 4.0824958e-05 -8.1912264 0 418300 -8.1912264 -8.1912264 0.00059025109 0.00069039676 0.00071394083 0.00036641567 -8.1912264 0 418400 -8.1912264 -8.1912264 -3.324519e-05 -3.226055e-05 -0.000119557 5.2081985e-05 -8.1912264 0 418413 -8.1912264 -8.1912264 0.00011785222 0.00024077582 6.1931794e-05 5.0849051e-05 -8.1912264 0 Loop time of 13.0195 on 1 procs for 765 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 = -8.19118893838 -8.19122637417 -8.19122637417 Force two-norm initial, final = 0.0217303 6.97228e-07 Force max component initial, final = 0.0210117 6.468e-07 Final line search alpha, max atom move = 1 6.468e-07 Iterations, force evaluations = 765 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.264 | 12.264 | 12.264 | 0.0 | 94.20 Neigh | 0.027419 | 0.027419 | 0.027419 | 0.0 | 0.21 Comm | 0.19088 | 0.19088 | 0.19088 | 0.0 | 1.47 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.01 Other | | 0.5349 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 418413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418413 -8.1876928 -8.1876928 6.5325826 -1.3838318 1.9543395 19.02724 -8.1876928 0 418500 -8.1879013 -8.1879013 0.5121804 0.77343894 0.27534839 0.48775387 -8.1879013 0 418600 -8.1879033 -8.1879033 0.17627442 0.098560131 0.29891392 0.1313492 -8.1879033 0 418700 -8.1879037 -8.1879037 0.081279994 0.17195147 0.074158405 -0.002269891 -8.1879037 0 418800 -8.1879041 -8.1879041 0.0071209601 0.0027236261 0.0080462185 0.010593036 -8.1879041 0 418900 -8.1879042 -8.1879042 -0.00063147071 -0.00051287399 -0.0019491462 0.00056760807 -8.1879042 0 418980 -8.1879042 -8.1879042 -0.00010460918 -8.9097837e-05 -0.00020744088 -1.7288828e-05 -8.1879042 0 Loop time of 9.53635 on 1 procs for 567 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1876927699 -8.18790415161 -8.18790415161 Force two-norm initial, final = 0.0527405 6.76428e-07 Force max component initial, final = 0.0511101 5.57333e-07 Final line search alpha, max atom move = 1 5.57333e-07 Iterations, force evaluations = 567 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9722 | 8.9722 | 8.9722 | 0.0 | 94.08 Neigh | 0.048891 | 0.048891 | 0.048891 | 0.0 | 0.51 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 1.57 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.3637 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 418980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418980 -8.1830449 -8.1830449 8.9723211 -2.1466852 2.5978965 26.465752 -8.1830449 0 419000 -8.1833971 -8.1833971 0.4068778 -0.11274788 -1.3323911 2.6657724 -8.1833971 0 419100 -8.1834333 -8.1834333 0.040508101 -0.20398983 0.12561884 0.19989529 -8.1834333 0 419200 -8.183437 -8.183437 0.85137862 0.35933295 1.5701769 0.624626 -8.183437 0 419300 -8.1834377 -8.1834377 0.00010701067 -0.0034382849 0.0071793396 -0.0034200227 -8.1834377 0 419400 -8.1834377 -8.1834377 -0.00013640626 0.00025356935 0.00010279383 -0.00076558195 -8.1834377 0 419500 -8.1834377 -8.1834377 0.00022126418 5.7364633e-05 0.00023590896 0.00037051894 -8.1834377 0 419600 -8.1834377 -8.1834377 -0.00011758567 -0.00015551896 -0.00025428043 5.7042374e-05 -8.1834377 0 419700 -8.1834377 -8.1834377 1.774514e-06 2.5198363e-06 6.2752165e-06 -3.4715108e-06 -8.1834377 0 419786 -8.1834377 -8.1834377 -1.8436415e-06 -3.4269126e-07 -4.3423594e-06 -8.4587382e-07 -8.1834377 0 Loop time of 13.6274 on 1 procs for 806 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 = -8.1830449393 -8.18343774461 -8.18343774461 Force two-norm initial, final = 0.0733726 1.56289e-08 Force max component initial, final = 0.0711101 1.16708e-08 Final line search alpha, max atom move = 1 1.16708e-08 Iterations, force evaluations = 806 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 94.42 Neigh | 0.047134 | 0.047134 | 0.047134 | 0.0 | 0.35 Comm | 0.25261 | 0.25261 | 0.25261 | 0.0 | 1.85 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 0.4588 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 419786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419786 -8.1780846 -8.1780846 10.032329 -2.4924973 2.8198118 29.769671 -8.1780846 0 419800 -8.1784743 -8.1784743 0.47073332 -0.60484202 -0.234231 2.251273 -8.1784743 0 419900 -8.1785558 -8.1785558 0.051891152 0.45990716 -0.10299331 -0.20124039 -8.1785558 0 420000 -8.178563 -8.178563 -0.29014474 -0.97244404 0.17578733 -0.073777507 -8.178563 0 420100 -8.1785668 -8.1785668 -0.10226122 -0.15282173 -0.054700395 -0.099261534 -8.1785668 0 420200 -8.178567 -8.178567 -0.039433924 -0.02303447 -0.061387096 -0.033880206 -8.178567 0 420300 -8.178567 -8.178567 0.0014761572 0.0049465415 0.0023558275 -0.0028738972 -8.178567 0 420400 -8.1785671 -8.1785671 0.00034629768 -0.0012562167 0.0016554216 0.00063968818 -8.1785671 0 420492 -8.1785671 -8.1785671 -5.9817278e-08 -2.0053279e-06 6.0087988e-07 1.2249962e-06 -8.1785671 0 Loop time of 11.9195 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17808455781 -8.17856705018 -8.17856705018 Force two-norm initial, final = 0.08251 1.25326e-07 Force max component initial, final = 0.0800169 2.70663e-08 Final line search alpha, max atom move = 0.5 1.35331e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.232 | 11.232 | 11.232 | 0.0 | 94.23 Neigh | 0.012171 | 0.012171 | 0.012171 | 0.0 | 0.10 Comm | 0.152 | 0.152 | 0.152 | 0.0 | 1.28 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Other | | 0.5214 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 420492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420492 -8.1758154 -8.1758154 5.2563788 1.1616894 -0.95979303 15.56724 -8.1758154 0 420500 -8.1759067 -8.1759067 0.92204425 -1.7166856 1.7436269 2.7391915 -8.1759067 0 420600 -8.1759531 -8.1759531 0.015371759 -0.016833627 0.030669052 0.032279852 -8.1759531 0 420700 -8.1759532 -8.1759532 -0.014651983 -0.051265467 -0.0078078835 0.015117403 -8.1759532 0 420800 -8.1759532 -8.1759532 0.0065045857 -0.00046708604 -0.011191543 0.031172386 -8.1759532 0 420900 -8.1759532 -8.1759532 0.0041366622 0.0037094021 -0.00029360329 0.0089941879 -8.1759532 0 421000 -8.1759532 -8.1759532 -0.00079334677 -0.00099342134 -0.00089963513 -0.00048698382 -8.1759532 0 421051 -8.1759532 -8.1759532 -1.092836e-06 -2.5175656e-05 -1.4586843e-06 2.3355833e-05 -8.1759532 0 Loop time of 9.44368 on 1 procs for 559 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 = -8.1758154358 -8.17595323847 -8.17595323847 Force two-norm initial, final = 0.0430128 1.23925e-07 Force max component initial, final = 0.0418604 6.77132e-08 Final line search alpha, max atom move = 1 6.77132e-08 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7967 | 8.7967 | 8.7967 | 0.0 | 93.15 Neigh | 0.028272 | 0.028272 | 0.028272 | 0.0 | 0.30 Comm | 0.18222 | 0.18222 | 0.18222 | 0.0 | 1.93 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.435 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 421051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421051 -8.1706191 -8.1706191 10.195491 -2.3189579 2.2060569 30.699374 -8.1706191 0 421100 -8.1710987 -8.1710987 -0.56516777 -1.7885972 0.27872219 -0.18562832 -8.1710987 0 421200 -8.1711154 -8.1711154 -0.13181922 0.04037163 -0.18263216 -0.25319712 -8.1711154 0 421300 -8.1711166 -8.1711166 -0.03112417 -0.24319531 0.069928337 0.079894457 -8.1711166 0 421400 -8.1711177 -8.1711177 0.10719952 0.16261944 -0.014535194 0.17351432 -8.1711177 0 421500 -8.1711191 -8.1711191 -0.00063222857 0.00087270173 0.00031254501 -0.0030819325 -8.1711191 0 421600 -8.1711191 -8.1711191 -0.0040881634 -0.0052051694 -0.0034264925 -0.0036328284 -8.1711191 0 421700 -8.1711191 -8.1711191 0.001387204 0.0031390238 -0.0035624216 0.0045850099 -8.1711191 0 421800 -8.1711191 -8.1711191 0.00075736139 0.00075663048 0.0013796958 0.00013575793 -8.1711191 0 421900 -8.1711191 -8.1711191 5.6273647e-07 3.8065335e-06 -3.0952159e-06 9.7689181e-07 -8.1711191 0 422000 -8.1711191 -8.1711191 8.8092408e-07 -6.4557358e-07 -5.1838263e-07 3.8067284e-06 -8.1711191 0 422100 -8.1711191 -8.1711191 1.0233757e-08 5.6203339e-08 9.4066663e-09 -3.4908735e-08 -8.1711191 0 422118 -8.1711191 -8.1711191 7.3264951e-11 -9.6268009e-11 4.463175e-10 -1.3025464e-10 -8.1711191 0 Loop time of 18.0863 on 1 procs for 1067 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17061907339 -8.17111908661 -8.17111908661 Force two-norm initial, final = 0.0848654 6.32804e-12 Force max component initial, final = 0.0825704 1.86844e-12 Final line search alpha, max atom move = 0.5 9.34219e-13 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.904 | 16.904 | 16.904 | 0.0 | 93.46 Neigh | 0.093416 | 0.093416 | 0.093416 | 0.0 | 0.52 Comm | 0.17509 | 0.17509 | 0.17509 | 0.0 | 0.97 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0024173 | 0.0024173 | 0.0024173 | 0.0 | 0.01 Other | | 0.9107 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 422118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422118 -8.1663967 -8.1663967 9.1828133 -2.2770056 1.9881714 27.837274 -8.1663967 0 422200 -8.1667955 -8.1667955 0.62494768 1.5769469 0.17855093 0.11934521 -8.1667955 0 422300 -8.1668007 -8.1668007 0.25912289 0.45041749 0.19157223 0.13537896 -8.1668007 0 422400 -8.1668027 -8.1668027 0.17633365 0.097275604 0.019193757 0.41253159 -8.1668027 0 422500 -8.1668073 -8.1668073 0.0093470623 0.025603836 0.013118334 -0.010680983 -8.1668073 0 422600 -8.1668073 -8.1668073 -0.00076800863 -0.0010286118 -0.0021120751 0.00083666098 -8.1668073 0 422700 -8.1668073 -8.1668073 -0.00057724664 -0.00055476755 -0.00020789588 -0.00096907648 -8.1668073 0 422714 -8.1668073 -8.1668073 -4.5125215e-06 0.00014414578 7.4528175e-05 -0.00023221152 -8.1668073 0 Loop time of 10.1233 on 1 procs for 596 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 = -8.16639669343 -8.16680733311 -8.16680733311 Force two-norm initial, final = 0.0769791 9.55804e-07 Force max component initial, final = 0.0749063 6.24836e-07 Final line search alpha, max atom move = 1 6.24836e-07 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4727 | 9.4727 | 9.4727 | 0.0 | 93.57 Neigh | 0.11042 | 0.11042 | 0.11042 | 0.0 | 1.09 Comm | 0.10394 | 0.10394 | 0.10394 | 0.0 | 1.03 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.021963 | 0.021963 | 0.021963 | 0.0 | 0.22 Other | | 0.414 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 422714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422714 -8.1628324 -8.1628324 7.8301929 -2.1552858 1.6850373 23.960827 -8.1628324 0 422800 -8.1631372 -8.1631372 0.26754704 -0.25409599 0.33727694 0.71946019 -8.1631372 0 422900 -8.1631383 -8.1631383 -0.079424492 -0.064668311 -0.15754411 -0.016061058 -8.1631383 0 423000 -8.1631384 -8.1631384 -0.033070453 -0.08128504 0.002179259 -0.020105578 -8.1631384 0 423100 -8.1631384 -8.1631384 0.00073486684 -0.0005860813 -0.0024620253 0.0052527071 -8.1631384 0 423200 -8.1631384 -8.1631384 0.00054956687 0.00015705935 0.00028140207 0.0012102392 -8.1631384 0 423270 -8.1631384 -8.1631384 5.0221962e-06 -6.346051e-06 -0.00025438226 0.0002757949 -8.1631384 0 Loop time of 9.47648 on 1 procs for 556 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 = -8.16283240459 -8.16313839239 -8.16313839239 Force two-norm initial, final = 0.0662934 1.01624e-06 Force max component initial, final = 0.0645027 7.42433e-07 Final line search alpha, max atom move = 1 7.42433e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9794 | 8.9794 | 8.9794 | 0.0 | 94.75 Neigh | 0.03021 | 0.03021 | 0.03021 | 0.0 | 0.32 Comm | 0.10407 | 0.10407 | 0.10407 | 0.0 | 1.10 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.3614 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 423270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423270 -8.1599478 -8.1599478 6.3364158 -1.9015837 1.3514256 19.559406 -8.1599478 0 423300 -8.1601394 -8.1601394 -0.036830169 0.22462074 0.31099988 -0.64611113 -8.1601394 0 423400 -8.1601517 -8.1601517 0.042132016 -0.3368916 -0.47112562 0.93441327 -8.1601517 0 423500 -8.1601539 -8.1601539 -0.074304963 -0.085175548 -0.16212446 0.024385119 -8.1601539 0 423600 -8.1601543 -8.1601543 -0.043689309 -0.17982235 0.093076344 -0.044321924 -8.1601543 0 423700 -8.1601544 -8.1601544 -0.013480653 0.003571111 -0.026166553 -0.017846518 -8.1601544 0 423800 -8.1601544 -8.1601544 0.0055002853 -0.001941201 0.014248452 0.0041936045 -8.1601544 0 423900 -8.1601544 -8.1601544 0.0059385532 -0.0010467984 0.0063666869 0.012495771 -8.1601544 0 424000 -8.1601544 -8.1601544 -0.0019481709 -0.009871543 0.0035428371 0.0004841932 -8.1601544 0 424100 -8.1601544 -8.1601544 -0.00014983185 -2.7002277e-05 -0.00044178695 1.9293687e-05 -8.1601544 0 424116 -8.1601544 -8.1601544 5.3221836e-05 0.00013103781 7.4041485e-05 -4.5413791e-05 -8.1601544 0 Loop time of 14.2045 on 1 procs for 846 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 = -8.1599477718 -8.16015441109 -8.16015441109 Force two-norm initial, final = 0.0541506 5.33524e-07 Force max component initial, final = 0.0526738 3.5301e-07 Final line search alpha, max atom move = 1 3.5301e-07 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 91.84 Neigh | 0.087214 | 0.087214 | 0.087214 | 0.0 | 0.61 Comm | 0.26732 | 0.26732 | 0.26732 | 0.0 | 1.88 Output | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.00 Modify | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.01 Other | | 0.8024 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 424116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424116 -8.1577297 -8.1577297 4.8856018 -1.5073304 1.0402472 15.123889 -8.1577297 0 424200 -8.1578503 -8.1578503 0.19211621 0.43982871 -0.076397474 0.21291738 -8.1578503 0 424300 -8.1578524 -8.1578524 -0.19430722 -0.26800124 -0.26636365 -0.048556781 -8.1578524 0 424400 -8.1578532 -8.1578532 0.10877937 0.16258287 -0.058545385 0.22230063 -8.1578532 0 424500 -8.1578546 -8.1578546 0.1368768 0.18781554 0.24974466 -0.026929789 -8.1578546 0 424600 -8.1578549 -8.1578549 -0.031422554 -0.065011112 -0.055724148 0.026467598 -8.1578549 0 424700 -8.1578549 -8.1578549 0.001717133 0.0053215477 0.0066795675 -0.0068497162 -8.1578549 0 424800 -8.1578549 -8.1578549 3.6936863e-05 -0.00024282556 -0.00013516671 0.00048880285 -8.1578549 0 424900 -8.1578549 -8.1578549 -1.5756837e-05 -1.40989e-05 -2.3555142e-05 -9.6164674e-06 -8.1578549 0 425000 -8.1578549 -8.1578549 7.4608622e-08 -1.0816947e-06 1.7136395e-06 -4.0811902e-07 -8.1578549 0 425100 -8.1578549 -8.1578549 1.0322084e-08 -6.946114e-09 2.1406573e-08 1.6505793e-08 -8.1578549 0 425200 -8.1578549 -8.1578549 1.2712322e-09 1.4962706e-09 1.3749005e-09 9.4252564e-10 -8.1578549 0 425252 -8.1578549 -8.1578549 -3.8056442e-11 2.2755301e-10 2.7863734e-10 -6.2035967e-10 -8.1578549 0 Loop time of 19.1798 on 1 procs for 1136 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 = -8.15772967472 -8.1578548983 -8.1578548983 Force two-norm initial, final = 0.0418786 2.35747e-12 Force max component initial, final = 0.0407416 1.67116e-12 Final line search alpha, max atom move = 1 1.67116e-12 Iterations, force evaluations = 1136 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.993 | 17.993 | 17.993 | 0.0 | 93.81 Neigh | 0.097264 | 0.097264 | 0.097264 | 0.0 | 0.51 Comm | 0.27612 | 0.27612 | 0.27612 | 0.0 | 1.44 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.01 Other | | 0.8104 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 425252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425252 -8.1561647 -8.1561647 3.4552582 -1.0733659 0.73821659 10.700924 -8.1561647 0 425300 -8.1562255 -8.1562255 0.48704297 0.31161509 0.89834266 0.25117116 -8.1562255 0 425400 -8.1562281 -8.1562281 0.11215712 0.27108797 0.0083300621 0.057053316 -8.1562281 0 425500 -8.1562284 -8.1562284 -0.018418753 0.060202297 -0.058762135 -0.056696422 -8.1562284 0 425600 -8.1562284 -8.1562284 -0.014052872 0.024150513 -0.015626963 -0.050682166 -8.1562284 0 425700 -8.1562284 -8.1562284 -0.016049507 -0.019990802 -0.011532581 -0.016625139 -8.1562284 0 425800 -8.1562284 -8.1562284 0.0041949591 0.013452359 -0.010100761 0.0092332791 -8.1562284 0 425900 -8.1562284 -8.1562284 0.0047356137 0.003309737 0.012781122 -0.0018840183 -8.1562284 0 426000 -8.1562284 -8.1562284 0.00025106419 3.289576e-05 0.00080678013 -8.6483325e-05 -8.1562284 0 426100 -8.1562284 -8.1562284 0.00012125277 0.00048133384 -0.00012164578 4.0702344e-06 -8.1562284 0 426132 -8.1562284 -8.1562284 -3.1114709e-05 -2.789356e-05 -1.279293e-05 -5.2657636e-05 -8.1562284 0 Loop time of 14.8481 on 1 procs for 880 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 = -8.15616466613 -8.15622842367 -8.15622842367 Force two-norm initial, final = 0.0296336 1.70359e-07 Force max component initial, final = 0.028834 1.41888e-07 Final line search alpha, max atom move = 1 1.41888e-07 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.949 | 13.949 | 13.949 | 0.0 | 93.95 Neigh | 0.064049 | 0.064049 | 0.064049 | 0.0 | 0.43 Comm | 0.17325 | 0.17325 | 0.17325 | 0.0 | 1.17 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.01 Other | | 0.6595 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 426132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426132 -8.1552378 -8.1552378 1.9932103 -0.7122254 0.40373646 6.2881198 -8.1552378 0 426200 -8.1552598 -8.1552598 -0.063202707 -0.071527531 -0.19934527 0.081264685 -8.1552598 0 426300 -8.1552604 -8.1552604 -0.00055041024 0.016598757 -0.042821379 0.024571392 -8.1552604 0 426400 -8.1552604 -8.1552604 0.0020544476 0.0091890461 -4.2603333e-05 -0.0029830998 -8.1552604 0 426500 -8.1552604 -8.1552604 -0.0013676921 -0.0058222618 -0.00055678039 0.002275966 -8.1552604 0 426518 -8.1552604 -8.1552604 0.00041886496 0.0007356443 0.00041050336 0.00011044724 -8.1552604 0 Loop time of 6.42513 on 1 procs for 386 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 = -8.15523779067 -8.15526039588 -8.15526039588 Force two-norm initial, final = 0.0174362 2.65526e-06 Force max component initial, final = 0.0169466 1.98281e-06 Final line search alpha, max atom move = 1 1.98281e-06 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8828 | 5.8828 | 5.8828 | 0.0 | 91.56 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 0.38 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 2.34 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.01 Other | | 0.3667 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 426518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426518 -8.1549352 -8.1549352 0.61606381 -0.30044898 0.13250581 2.0161346 -8.1549352 0 426600 -8.1549376 -8.1549376 0.027113742 0.013596254 0.024448502 0.04329647 -8.1549376 0 426700 -8.1549377 -8.1549377 0.0024650329 0.00014441014 -0.0021083792 0.0093590678 -8.1549377 0 426800 -8.1549377 -8.1549377 -0.0025127655 -0.0075403525 -0.0061436463 0.0061457022 -8.1549377 0 426900 -8.1549377 -8.1549377 -0.0018461421 -0.0013793007 -0.0021026838 -0.0020564418 -8.1549377 0 427000 -8.1549377 -8.1549377 0.00076594574 0.00012590355 -0.00023083545 0.0024027691 -8.1549377 0 427004 -8.1549377 -8.1549377 0.00059889367 -0.00064453285 0.00091217002 0.0015290438 -8.1549377 0 Loop time of 8.11702 on 1 procs for 486 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 = -8.15493518325 -8.15493765948 -8.15493765948 Force two-norm initial, final = 0.00562424 5.12354e-06 Force max component initial, final = 0.0054341 4.12124e-06 Final line search alpha, max atom move = 1 4.12124e-06 Iterations, force evaluations = 486 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7364 | 7.7364 | 7.7364 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20396 | 0.20396 | 0.20396 | 0.0 | 2.51 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.26 Other | | 0.155 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 427004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427004 -8.15525 -8.15525 -0.69621552 0.12907549 -0.12381701 -2.093905 -8.15525 0 427100 -8.1552524 -8.1552524 -0.00043916179 -0.0013091029 0.0013980552 -0.0014064377 -8.1552524 0 427200 -8.1552524 -8.1552524 -0.0010550064 -0.0018200454 -0.00064958408 -0.00069538966 -8.1552524 0 427300 -8.1552524 -8.1552524 1.2645846e-06 9.0981162e-06 -1.9118499e-05 1.3814136e-05 -8.1552524 0 427359 -8.1552524 -8.1552524 1.2335825e-08 2.0765369e-06 1.0362822e-06 -3.0758116e-06 -8.1552524 0 Loop time of 5.96784 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15524999039 -8.15525240268 -8.15525240268 Force two-norm initial, final = 0.00576687 6.17625e-08 Force max component initial, final = 0.00564391 1.26819e-08 Final line search alpha, max atom move = 0.5 6.34096e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6704 | 5.6704 | 5.6704 | 0.0 | 95.02 Neigh | 0.022845 | 0.022845 | 0.022845 | 0.0 | 0.38 Comm | 0.055149 | 0.055149 | 0.055149 | 0.0 | 0.92 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.2186 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 427359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427359 -8.1561876 -8.1561876 -1.9512473 0.57225838 -0.37449367 -6.0515067 -8.1561876 0 427400 -8.1562083 -8.1562083 -0.069634252 -0.06507209 -0.038063466 -0.1057672 -8.1562083 0 427500 -8.1562091 -8.1562091 -0.048031495 -0.029225343 -0.060425753 -0.054443391 -8.1562091 0 427600 -8.1562091 -8.1562091 -0.00073357516 -0.00086221597 -0.0015725827 0.00023407316 -8.1562091 0 427700 -8.1562091 -8.1562091 9.9347743e-05 0.00045257424 -0.00036716868 0.00021263767 -8.1562091 0 427721 -8.1562091 -8.1562091 -2.0502897e-07 4.8311834e-06 4.9835105e-06 -1.0429781e-05 -8.1562091 0 Loop time of 6.05499 on 1 procs for 362 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15618758626 -8.15620907079 -8.15620907079 Force two-norm initial, final = 0.0167331 6.51978e-08 Force max component initial, final = 0.0163106 2.81114e-08 Final line search alpha, max atom move = 0.5 1.40557e-08 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6387 | 5.6387 | 5.6387 | 0.0 | 93.12 Neigh | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.02 Comm | 0.15489 | 0.15489 | 0.15489 | 0.0 | 2.56 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.35 Other | | 0.2387 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 427721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427721 -8.1577621 -8.1577621 -3.2255062 0.91327055 -0.66121023 -9.9285789 -8.1577621 0 427800 -8.1578179 -8.1578179 0.03280609 -0.38853361 0.31122759 0.17572429 -8.1578179 0 427900 -8.1578208 -8.1578208 0.037186257 -0.25792074 0.033482645 0.33599686 -8.1578208 0 428000 -8.1578215 -8.1578215 -0.03021643 -0.091255028 0.086519701 -0.085913963 -8.1578215 0 428100 -8.1578216 -8.1578216 -0.0072345175 -0.0072593889 -0.0077430744 -0.0067010892 -8.1578216 0 428200 -8.1578216 -8.1578216 -0.0012751174 -0.00030100143 -0.0033300971 -0.00019425374 -8.1578216 0 428300 -8.1578216 -8.1578216 -0.00015769198 -0.00045549699 0.00014162773 -0.0001592067 -8.1578216 0 428350 -8.1578216 -8.1578216 -8.2323133e-06 1.3553687e-05 -2.6072261e-05 -1.2178366e-05 -8.1578216 0 Loop time of 10.6476 on 1 procs for 629 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 = -8.15776214571 -8.1578216474 -8.1578216474 Force two-norm initial, final = 0.0274632 1.04425e-07 Force max component initial, final = 0.0267576 7.02534e-08 Final line search alpha, max atom move = 1 7.02534e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8681 | 9.8681 | 9.8681 | 0.0 | 92.68 Neigh | 0.02458 | 0.02458 | 0.02458 | 0.0 | 0.23 Comm | 0.20131 | 0.20131 | 0.20131 | 0.0 | 1.89 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.5521 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 428350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428350 -8.159992 -8.159992 -4.4312927 1.2838601 -0.90792677 -13.669812 -8.159992 0 428400 -8.1601036 -8.1601036 -0.75004311 -0.20054445 -0.34577463 -1.7038102 -8.1601036 0 428500 -8.1601073 -8.1601073 -0.0014092999 -0.13080928 -0.046732663 0.17331405 -8.1601073 0 428600 -8.1601074 -8.1601074 -0.045094143 -0.050650364 -0.064146936 -0.020485129 -8.1601074 0 428700 -8.1601074 -8.1601074 -0.024731333 -0.014741612 0.0013574424 -0.060809829 -8.1601074 0 428800 -8.1601074 -8.1601074 -0.0015490059 -0.0073968768 0.0017726647 0.00097719429 -8.1601074 0 428900 -8.1601074 -8.1601074 -0.0023973565 -0.00036863813 -0.0034460336 -0.0033773977 -8.1601074 0 429000 -8.1601074 -8.1601074 -9.9455265e-07 -4.8503528e-05 9.4643513e-05 -4.9123643e-05 -8.1601074 0 429062 -8.1601074 -8.1601074 2.1564088e-05 2.2860517e-05 2.1663184e-05 2.0168561e-05 -8.1601074 0 Loop time of 12.1242 on 1 procs for 712 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15999200155 -8.16010743895 -8.16010743895 Force two-norm initial, final = 0.0378223 3.18621e-07 Force max component initial, final = 0.0368336 6.55989e-08 Final line search alpha, max atom move = 0.5 3.27995e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 94.47 Neigh | 0.046123 | 0.046123 | 0.046123 | 0.0 | 0.38 Comm | 0.16459 | 0.16459 | 0.16459 | 0.0 | 1.36 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.017967 | 0.017967 | 0.017967 | 0.0 | 0.15 Other | | 0.4418 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 429062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429062 -8.1628907 -8.1628907 -5.6009517 1.598755 -1.1507361 -17.250874 -8.1628907 0 429100 -8.1630659 -8.1630659 -0.080716851 0.11763447 0.20010147 -0.55988649 -8.1630659 0 429200 -8.1630713 -8.1630713 0.1250952 -0.12609989 0.25088563 0.25049985 -8.1630713 0 429300 -8.1630735 -8.1630735 -0.04140354 0.15076013 -0.050510599 -0.22446015 -8.1630735 0 429400 -8.1630777 -8.1630777 -0.043497744 -0.15764303 -0.0332562 0.060406001 -8.1630777 0 429500 -8.1630786 -8.1630786 0.004623926 0.016159853 0.0039328708 -0.006220946 -8.1630786 0 429600 -8.1630786 -8.1630786 0.00040053601 -0.00051452993 -0.00022225172 0.0019383897 -8.1630786 0 429700 -8.1630786 -8.1630786 -0.0023554059 -0.0012548073 -0.0024291467 -0.0033822636 -8.1630786 0 429800 -8.1630786 -8.1630786 -7.1147758e-05 -0.00069822822 -0.00022649627 0.00071128121 -8.1630786 0 429810 -8.1630786 -8.1630786 -0.00010956795 -0.00017674371 -7.4057247e-05 -7.79029e-05 -8.1630786 0 Loop time of 12.6197 on 1 procs for 748 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 = -8.16289072459 -8.16307860451 -8.16307860451 Force two-norm initial, final = 0.0477296 5.72278e-07 Force max component initial, final = 0.0464714 4.75957e-07 Final line search alpha, max atom move = 1 4.75957e-07 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.022 | 12.022 | 12.022 | 0.0 | 95.26 Neigh | 0.030429 | 0.030429 | 0.030429 | 0.0 | 0.24 Comm | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.96 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 0.445 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 429810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429810 -8.1664585 -8.1664585 -6.7197693 1.8086212 -1.3883103 -20.579619 -8.1664585 0 429900 -8.1667299 -8.1667299 0.28291669 0.38870574 0.06618885 0.39385547 -8.1667299 0 430000 -8.1667315 -8.1667315 0.013492963 0.040281927 0.021710877 -0.021513913 -8.1667315 0 430100 -8.1667316 -8.1667316 0.043369984 0.048196758 0.06570528 0.016207915 -8.1667316 0 430200 -8.1667316 -8.1667316 -0.00021927187 0.0009347454 -0.0022270424 0.00063448135 -8.1667316 0 430300 -8.1667316 -8.1667316 -0.0032711175 -0.0040194085 -0.0066859151 0.00089197107 -8.1667316 0 430400 -8.1667316 -8.1667316 -0.0016493679 -0.00097561139 -0.0021701614 -0.0018023308 -8.1667316 0 430474 -8.1667316 -8.1667316 3.4482463e-05 2.4598944e-05 6.494308e-05 1.3905366e-05 -8.1667316 0 Loop time of 11.226 on 1 procs for 664 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 = -8.16645854966 -8.16673160235 -8.16673160235 Force two-norm initial, final = 0.0569222 1.94523e-07 Force max component initial, final = 0.0554213 1.74835e-07 Final line search alpha, max atom move = 1 1.74835e-07 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 95.03 Neigh | 0.0096364 | 0.0096364 | 0.0096364 | 0.0 | 0.09 Comm | 0.16512 | 0.16512 | 0.16512 | 0.0 | 1.47 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.01 Other | | 0.3809 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 430474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430474 -8.1706598 -8.1706598 -7.747059 1.8685603 -1.6185288 -23.491209 -8.1706598 0 430500 -8.1709899 -8.1709899 1.3931133 1.674258 1.4886596 1.0164224 -8.1709899 0 430600 -8.1710216 -8.1710216 -0.28271771 -0.19195302 -0.45358482 -0.2026153 -8.1710216 0 430700 -8.1710222 -8.1710222 -0.0037967083 0.034089681 -0.0025663396 -0.042913466 -8.1710222 0 430800 -8.1710223 -8.1710223 0.032868573 0.036828549 0.024682085 0.037095085 -8.1710223 0 430900 -8.1710223 -8.1710223 -0.0069409844 -0.0054872459 -0.010567855 -0.0047678528 -8.1710223 0 431000 -8.1710223 -8.1710223 0.0035772805 0.0033523746 0.0090437479 -0.0016642809 -8.1710223 0 431100 -8.1710223 -8.1710223 -0.00051389015 7.0955984e-05 0.00012187863 -0.0017345051 -8.1710223 0 431200 -8.1710223 -8.1710223 -0.0010404317 -0.00037527196 -0.0015775555 -0.0011684677 -8.1710223 0 431300 -8.1710223 -8.1710223 -0.0022229033 0.0034601472 -0.0053769768 -0.0047518803 -8.1710223 0 431400 -8.1710223 -8.1710223 -2.5983736e-05 0.00043308597 -0.0003267996 -0.00018423758 -8.1710223 0 431500 -8.1710223 -8.1710223 2.9730947e-06 7.2686105e-06 3.9837281e-08 1.6108362e-06 -8.1710223 0 431531 -8.1710223 -8.1710223 -1.91476e-10 -4.6034353e-09 -2.8134369e-08 3.2163376e-08 -8.1710223 0 Loop time of 17.9835 on 1 procs for 1057 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17065975421 -8.17102230717 -8.17102230717 Force two-norm initial, final = 0.0649408 7.42797e-09 Force max component initial, final = 0.0632388 1.6335e-09 Final line search alpha, max atom move = 0.5 8.16752e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.055 | 17.055 | 17.055 | 0.0 | 94.84 Neigh | 0.071912 | 0.071912 | 0.071912 | 0.0 | 0.40 Comm | 0.31242 | 0.31242 | 0.31242 | 0.0 | 1.74 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.002284 | 0.002284 | 0.002284 | 0.0 | 0.01 Other | | 0.5417 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 19 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 : 431531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431531 -8.1753941 -8.1753941 -8.5051252 1.8853258 -1.7863329 -25.614369 -8.1753941 0 431600 -8.1758182 -8.1758182 -0.43927256 -0.093946627 -0.77234972 -0.45152133 -8.1758182 0 431700 -8.1758321 -8.1758321 0.0055105647 0.3550346 -0.31874702 -0.01975589 -8.1758321 0 431800 -8.1758327 -8.1758327 -0.017429461 -0.036840254 0.041191056 -0.056639187 -8.1758327 0 431900 -8.1758328 -8.1758328 -0.016700732 -0.054614753 0.065814337 -0.061301781 -8.1758328 0 432000 -8.1758328 -8.1758328 0.006445973 -0.023853576 -0.015422132 0.058613628 -8.1758328 0 432100 -8.1758329 -8.1758329 0.003067046 0.021982079 -0.0041052567 -0.0086756849 -8.1758329 0 432200 -8.1758329 -8.1758329 -0.0049066088 -0.0096482132 0.00071980545 -0.0057914187 -8.1758329 0 432300 -8.1758329 -8.1758329 0.0017865421 0.0040533396 0.003813077 -0.0025067901 -8.1758329 0 432400 -8.1758329 -8.1758329 -0.0010837663 -0.0015797427 -0.0017054916 3.3935371e-05 -8.1758329 0 432492 -8.1758329 -8.1758329 7.603106e-05 4.4238121e-05 4.9133973e-05 0.00013472109 -8.1758329 0 Loop time of 16.2448 on 1 procs for 961 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 = -8.17539405308 -8.17583287611 -8.17583287611 Force two-norm initial, final = 0.0707869 4.05132e-07 Force max component initial, final = 0.0689255 3.62534e-07 Final line search alpha, max atom move = 1 3.62534e-07 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.191 | 15.191 | 15.191 | 0.0 | 93.51 Neigh | 0.061029 | 0.061029 | 0.061029 | 0.0 | 0.38 Comm | 0.23593 | 0.23593 | 0.23593 | 0.0 | 1.45 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.023076 | 0.023076 | 0.023076 | 0.0 | 0.14 Other | | 0.7338 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 432492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432492 -8.1804416 -8.1804416 -8.8757935 1.7256672 -1.8915971 -26.461451 -8.1804416 0 432500 -8.1807599 -8.1807599 1.2223463 2.7403761 2.6197806 -1.6931177 -8.1807599 0 432600 -8.1809014 -8.1809014 -0.55492058 -0.91159089 -0.1643921 -0.58877875 -8.1809014 0 432700 -8.1809165 -8.1809165 0.030349432 0.053223476 0.038551971 -0.00072715216 -8.1809165 0 432800 -8.1809166 -8.1809166 0.019523985 0.029658595 -0.0002564531 0.029169813 -8.1809166 0 432900 -8.1809168 -8.1809168 -0.0542747 -0.008735927 -0.060979248 -0.093108926 -8.1809168 0 433000 -8.1809168 -8.1809168 -0.010631889 -0.0047555972 0.0094987209 -0.036638792 -8.1809168 0 433100 -8.1809168 -8.1809168 -0.0027369604 -0.0040478231 0.0055205484 -0.0096836066 -8.1809168 0 433200 -8.1809168 -8.1809168 -0.0023585097 -0.0023797045 -0.0023487519 -0.0023470726 -8.1809168 0 433300 -8.1809168 -8.1809168 -0.00017599759 -0.00011237908 4.6214526e-05 -0.00046182822 -8.1809168 0 433400 -8.1809168 -8.1809168 5.7692332e-05 0.00010072187 3.2062054e-05 4.0293066e-05 -8.1809168 0 433500 -8.1809168 -8.1809168 -5.5332695e-10 4.5106284e-07 -1.6534361e-06 1.2007133e-06 -8.1809168 0 433549 -8.1809168 -8.1809168 2.0046363e-10 -3.4491065e-10 1.2531929e-09 -3.0689138e-10 -8.1809168 0 Loop time of 17.9419 on 1 procs for 1057 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18044155899 -8.18091679494 -8.18091679494 Force two-norm initial, final = 0.0730984 1.79879e-10 Force max component initial, final = 0.071173 3.43725e-11 Final line search alpha, max atom move = 0.5 1.71863e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.706 | 16.706 | 16.706 | 0.0 | 93.11 Neigh | 0.17172 | 0.17172 | 0.17172 | 0.0 | 0.96 Comm | 0.34658 | 0.34658 | 0.34658 | 0.0 | 1.93 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.023017 | 0.023017 | 0.023017 | 0.0 | 0.13 Other | | 0.6945 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 433549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433549 -8.185398 -8.185398 -8.529433 1.3838982 -1.8062803 -25.165917 -8.185398 0 433600 -8.1858209 -8.1858209 1.7288023 1.2843554 3.1374659 0.76458557 -8.1858209 0 433700 -8.1858311 -8.1858311 0.0046926547 -0.028736834 -0.020369931 0.063184729 -8.1858311 0 433800 -8.1858313 -8.1858313 0.080063502 0.064220447 0.050948983 0.12502108 -8.1858313 0 433900 -8.1858313 -8.1858313 -0.0079409945 -0.010195517 -0.0066562922 -0.0069711738 -8.1858313 0 434000 -8.1858313 -8.1858313 -0.00035048045 -0.00038884882 -0.00066185007 -7.4245683e-07 -8.1858313 0 434100 -8.1858313 -8.1858313 -7.740403e-06 -1.2027916e-05 2.5326485e-07 -1.1446558e-05 -8.1858313 0 434149 -8.1858313 -8.1858313 1.8333421e-05 2.485524e-05 2.2461135e-05 7.6838887e-06 -8.1858313 0 Loop time of 10.2594 on 1 procs for 600 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 = -8.18539798784 -8.18583134716 -8.18583134716 Force two-norm initial, final = 0.069488 9.35923e-08 Force max component initial, final = 0.0676576 6.67852e-08 Final line search alpha, max atom move = 1 6.67852e-08 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4672 | 9.4672 | 9.4672 | 0.0 | 92.28 Neigh | 0.1777 | 0.1777 | 0.1777 | 0.0 | 1.73 Comm | 0.22483 | 0.22483 | 0.22483 | 0.0 | 2.19 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.17 Other | | 0.3718 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 434149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434149 -8.1896067 -8.1896067 -7.1302125 0.76036571 -1.3823745 -20.768629 -8.1896067 0 434200 -8.1898908 -8.1898908 -2.0261022 0.055515603 -4.5647182 -1.569104 -8.1898908 0 434300 -8.1899006 -8.1899006 0.1458657 0.20506103 0.16355669 0.068979387 -8.1899006 0 434400 -8.1899009 -8.1899009 -0.069032349 0.016280622 -0.15834886 -0.065028804 -8.1899009 0 434500 -8.189901 -8.189901 -0.018400047 -0.0041982949 -0.027205547 -0.023796301 -8.189901 0 434600 -8.189901 -8.189901 -0.018521711 -0.0045693324 -0.017101242 -0.033894558 -8.189901 0 434700 -8.189901 -8.189901 -0.0013344934 -0.0027035408 -0.0044378889 0.0031379496 -8.189901 0 434800 -8.189901 -8.189901 0.00045989618 0.00034905124 0.00036392075 0.00066671654 -8.189901 0 434854 -8.189901 -8.189901 4.6095928e-07 1.3325658e-05 -2.3365893e-05 1.1423113e-05 -8.189901 0 Loop time of 12.0681 on 1 procs for 705 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1896067442 -8.18990102679 -8.18990102679 Force two-norm initial, final = 0.0572915 8.99019e-08 Force max component initial, final = 0.0558123 6.27746e-08 Final line search alpha, max atom move = 0.5 3.13873e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.424 | 11.424 | 11.424 | 0.0 | 94.66 Neigh | 0.091559 | 0.091559 | 0.091559 | 0.0 | 0.76 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.92 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.01 Other | | 0.4404 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 434854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434854 -8.1922294 -8.1922294 -4.3608206 0.10144448 -0.5931121 -12.590794 -8.1922294 0 434900 -8.192328 -8.192328 -0.11579649 0.11985946 -0.10463432 -0.36261461 -8.192328 0 435000 -8.1923351 -8.1923351 0.1049014 -0.2516661 0.17979048 0.38657983 -8.1923351 0 435100 -8.1923354 -8.1923354 0.011756454 0.031241798 0.0016582177 0.0023693466 -8.1923354 0 435200 -8.1923354 -8.1923354 0.0042167856 -0.0061693872 0.020721916 -0.0019021716 -8.1923354 0 435300 -8.1923354 -8.1923354 -8.2095058e-05 -0.00012490852 3.1213342e-05 -0.00015259 -8.1923354 0 435385 -8.1923354 -8.1923354 0.00021905283 0.00021676682 0.00018274435 0.00025764732 -8.1923354 0 Loop time of 8.96876 on 1 procs for 531 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 = -8.19222939771 -8.19233540401 -8.19233540401 Force two-norm initial, final = 0.0346831 1.15077e-06 Force max component initial, final = 0.0338244 6.92187e-07 Final line search alpha, max atom move = 1 6.92187e-07 Iterations, force evaluations = 531 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5483 | 8.5483 | 8.5483 | 0.0 | 95.31 Neigh | 0.023261 | 0.023261 | 0.023261 | 0.0 | 0.26 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 1.88 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.25 Other | | 0.2062 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 435385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435385 -8.1925573 -8.1925573 -0.4267126 -0.62400587 0.50888436 -1.1650163 -8.1925573 0 435400 -8.1925582 -8.1925582 0.18570126 0.53085228 0.0051021889 0.021149317 -8.1925582 0 435500 -8.1925583 -8.1925583 -0.0001443733 -0.0025887392 -0.008817483 0.010973102 -8.1925583 0 435600 -8.1925583 -8.1925583 1.2581859e-06 -1.42663e-05 -1.8207886e-06 1.9861646e-05 -8.1925583 0 435700 -8.1925583 -8.1925583 7.8652953e-07 3.0666692e-07 7.9862379e-07 1.2542979e-06 -8.1925583 0 435749 -8.1925583 -8.1925583 5.2183832e-10 5.8116545e-08 -4.6585528e-08 -9.9655018e-09 -8.1925583 0 Loop time of 6.17919 on 1 procs for 364 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19255732487 -8.1925582565 -8.1925582565 Force two-norm initial, final = 0.00387262 6.83366e-10 Force max component initial, final = 0.00312914 1.56096e-10 Final line search alpha, max atom move = 0.5 7.80478e-11 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6664 | 5.6664 | 5.6664 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23469 | 0.23469 | 0.23469 | 0.0 | 3.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.2772 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 435749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435749 -8.1904795 -8.1904795 3.8402203 -1.3316967 1.6728093 11.179548 -8.1904795 0 435800 -8.1905527 -8.1905527 0.16297585 0.71582005 0.039077291 -0.2659698 -8.1905527 0 435900 -8.1905548 -8.1905548 -0.0054272511 -0.042899219 0.12325293 -0.096635464 -8.1905548 0 436000 -8.190555 -8.190555 -0.0007066975 -0.043619341 0.072547025 -0.031047776 -8.190555 0 436100 -8.190555 -8.190555 -0.0047755088 0.0044819968 -0.014811972 -0.0039965515 -8.190555 0 436200 -8.190555 -8.190555 0.0063403407 0.0040972701 0.0026815696 0.012242182 -8.190555 0 436300 -8.190555 -8.190555 -0.0032390205 -0.0028003507 -0.0032796224 -0.0036370884 -8.190555 0 436400 -8.190555 -8.190555 0.00013742384 0.00018740361 0.00016313178 6.1736134e-05 -8.190555 0 436406 -8.190555 -8.190555 -0.00012323181 -6.3891831e-05 -7.4794202e-05 -0.00023100939 -8.190555 0 Loop time of 11.0554 on 1 procs for 657 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 = -8.19047945802 -8.19055503173 -8.19055503173 Force two-norm initial, final = 0.0312845 6.88478e-07 Force max component initial, final = 0.0300269 6.20436e-07 Final line search alpha, max atom move = 1 6.20436e-07 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.698 | 10.698 | 10.698 | 0.0 | 96.77 Neigh | 0.0068254 | 0.0068254 | 0.0068254 | 0.0 | 0.06 Comm | 0.086901 | 0.086901 | 0.086901 | 0.0 | 0.79 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.01 Other | | 0.2619 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 436406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436406 -8.1866213 -8.1866213 7.2293892 -2.0880383 2.5670862 21.20912 -8.1866213 0 436500 -8.1868811 -8.1868811 -0.1030837 0.0011566928 -0.23258693 -0.077820874 -8.1868811 0 436600 -8.1868813 -8.1868813 -0.0078679946 -0.03308976 -0.008008116 0.017493892 -8.1868813 0 436700 -8.1868815 -8.1868815 -0.015561002 -0.0047950013 -0.016882594 -0.02500541 -8.1868815 0 436800 -8.1868815 -8.1868815 -0.0037919131 -0.0020362964 -0.0061641176 -0.0031753254 -8.1868815 0 436856 -8.1868815 -8.1868815 0.00012161671 2.1008991e-05 7.2185872e-05 0.00027165526 -8.1868815 0 Loop time of 7.69131 on 1 procs for 450 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 = -8.18662131264 -8.18688149442 -8.18688149442 Force two-norm initial, final = 0.0590261 1.09605e-06 Force max component initial, final = 0.056974 7.29698e-07 Final line search alpha, max atom move = 1 7.29698e-07 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.237 | 7.237 | 7.237 | 0.0 | 94.09 Neigh | 0.0054781 | 0.0054781 | 0.0054781 | 0.0 | 0.07 Comm | 0.13638 | 0.13638 | 0.13638 | 0.0 | 1.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.01 Other | | 0.3113 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 436856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436856 -8.1819115 -8.1819115 9.2170704 -2.590706 3.0228056 27.219111 -8.1819115 0 436900 -8.1823016 -8.1823016 -2.4576239 -2.5588049 -4.758123 -0.055943968 -8.1823016 0 437000 -8.1823238 -8.1823238 0.0029096765 -0.023247574 0.0017390568 0.030237547 -8.1823238 0 437100 -8.1823239 -8.1823239 -0.031709397 -0.03728107 -0.029896759 -0.027950363 -8.1823239 0 437200 -8.1823239 -8.1823239 -0.0039282952 0.031337596 -0.0012437702 -0.041878711 -8.1823239 0 437300 -8.1823239 -8.1823239 -0.00090706981 -0.0015402197 -0.00081535056 -0.00036563917 -8.1823239 0 437400 -8.1823239 -8.1823239 -0.00013612792 -0.00067607518 2.2181892e-05 0.00024550952 -8.1823239 0 437500 -8.1823239 -8.1823239 1.1575093e-05 1.5731122e-05 -1.0768892e-05 2.976305e-05 -8.1823239 0 437600 -8.1823239 -8.1823239 -3.9158463e-06 1.7815392e-05 -9.0033651e-06 -2.0559566e-05 -8.1823239 0 437676 -8.1823239 -8.1823239 -4.8252251e-06 -8.5104943e-06 -2.3783818e-06 -3.5867992e-06 -8.1823239 0 Loop time of 13.8938 on 1 procs for 820 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 = -8.18191151929 -8.18232388734 -8.18232388734 Force two-norm initial, final = 0.0756409 2.63895e-08 Force max component initial, final = 0.0731402 2.28805e-08 Final line search alpha, max atom move = 1 2.28805e-08 Iterations, force evaluations = 820 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.774 | 12.774 | 12.774 | 0.0 | 91.94 Neigh | 0.050278 | 0.050278 | 0.050278 | 0.0 | 0.36 Comm | 0.36318 | 0.36318 | 0.36318 | 0.0 | 2.61 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.01 Other | | 0.7041 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 437676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437676 -8.1770949 -8.1770949 9.8467067 -2.76813 3.07279 29.23546 -8.1770949 0 437700 -8.1775092 -8.1775092 0.23602879 -0.14697108 -1.5357119 2.3907693 -8.1775092 0 437800 -8.1775583 -8.1775583 -0.71857481 -0.29878536 -0.87744565 -0.97949343 -8.1775583 0 437900 -8.1775592 -8.1775592 -0.0034723192 -0.0070112096 -0.0027894931 -0.00061625488 -8.1775592 0 438000 -8.1775593 -8.1775593 -0.0015564888 -0.0029740631 -0.00038922742 -0.0013061758 -8.1775593 0 438032 -8.1775593 -8.1775593 -3.5185011e-06 -1.2230733e-06 -6.9699392e-06 -2.3624906e-06 -8.1775593 0 Loop time of 6.10988 on 1 procs for 356 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17709492918 -8.1775592531 -8.1775592531 Force two-norm initial, final = 0.0811794 3.21959e-07 Force max component initial, final = 0.0785884 7.2337e-08 Final line search alpha, max atom move = 0.5 3.61685e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5995 | 5.5995 | 5.5995 | 0.0 | 91.65 Neigh | 0.11185 | 0.11185 | 0.11185 | 0.0 | 1.83 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 1.84 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.01 Other | | 0.2851 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 438032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438032 -8.1726132 -8.1726132 9.4461036 -2.7368217 2.8158357 28.259297 -8.1726132 0 438100 -8.1730382 -8.1730382 -0.5889651 -1.8833436 -0.65322402 0.76967229 -8.1730382 0 438200 -8.1730421 -8.1730421 0.045813495 -0.00069182321 0.033822325 0.10430998 -8.1730421 0 438300 -8.1730422 -8.1730422 -0.031218752 -0.12144781 -0.053436409 0.081227964 -8.1730422 0 438400 -8.1730423 -8.1730423 -0.004898671 -0.0037641521 -0.008569504 -0.0023623569 -8.1730423 0 438500 -8.1730423 -8.1730423 -0.0042482949 0.0013836103 0.0094224523 -0.023550947 -8.1730423 0 438600 -8.1730423 -8.1730423 0.0022824794 0.00241145 0.002063482 0.0023725063 -8.1730423 0 438642 -8.1730423 -8.1730423 0.00014096651 0.00065851247 0.0002025676 -0.00043818054 -8.1730423 0 Loop time of 10.3421 on 1 procs for 610 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 = -8.17261315702 -8.17304230987 -8.17304230987 Force two-norm initial, final = 0.0784327 2.422e-06 Force max component initial, final = 0.0759963 1.77181e-06 Final line search alpha, max atom move = 1 1.77181e-06 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5382 | 9.5382 | 9.5382 | 0.0 | 92.23 Neigh | 0.074141 | 0.074141 | 0.074141 | 0.0 | 0.72 Comm | 0.17823 | 0.17823 | 0.17823 | 0.0 | 1.72 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.01 Other | | 0.55 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 438642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438642 -8.1686849 -8.1686849 8.4217813 -2.6091076 2.4377658 25.436686 -8.1686849 0 438700 -8.1690166 -8.1690166 -0.16866327 0.81261697 -1.0156129 -0.30299386 -8.1690166 0 438800 -8.1690315 -8.1690315 -0.16783346 -0.15349883 0.0038672982 -0.35386886 -8.1690315 0 438900 -8.1690321 -8.1690321 0.011661048 -0.13220398 0.14418945 0.022997675 -8.1690321 0 439000 -8.1690322 -8.1690322 0.0038842058 -0.0022402521 0.015516017 -0.0016231477 -8.1690322 0 439100 -8.1690322 -8.1690322 -0.019388843 -0.016533164 -0.01931974 -0.022313627 -8.1690322 0 439200 -8.1690322 -8.1690322 3.0517532e-05 -7.6702075e-05 -1.6158252e-05 0.00018441292 -8.1690322 0 439300 -8.1690322 -8.1690322 2.6172296e-05 3.9868978e-05 4.6619511e-05 -7.9716018e-06 -8.1690322 0 439400 -8.1690322 -8.1690322 -1.049542e-07 -1.2294738e-07 -1.2025557e-07 -7.1659665e-08 -8.1690322 0 439465 -8.1690322 -8.1690322 9.2349074e-09 -4.211033e-08 4.0187255e-08 2.9627798e-08 -8.1690322 0 Loop time of 13.9557 on 1 procs for 823 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16868489135 -8.16903224104 -8.16903224104 Force two-norm initial, final = 0.0706044 1.87543e-10 Force max component initial, final = 0.0684341 1.13344e-10 Final line search alpha, max atom move = 1 1.13344e-10 Iterations, force evaluations = 823 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.61 | 12.61 | 12.61 | 0.0 | 90.35 Neigh | 0.052334 | 0.052334 | 0.052334 | 0.0 | 0.38 Comm | 0.44543 | 0.44543 | 0.44543 | 0.0 | 3.19 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.16 Other | | 0.8258 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 439465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439465 -8.1654033 -8.1654033 7.1135772 -2.292971 2.0150628 21.61864 -8.1654033 0 439500 -8.1656421 -8.1656421 -0.076227927 -0.2701693 -0.5502342 0.59171971 -8.1656421 0 439600 -8.1656556 -8.1656556 -0.090763333 -0.095174852 -0.09016933 -0.086945816 -8.1656556 0 439700 -8.1656556 -8.1656556 0.062822552 0.045439871 0.042855915 0.10017187 -8.1656556 0 439800 -8.1656557 -8.1656557 -0.014044333 -0.00076922216 -0.0013359608 -0.040027817 -8.1656557 0 439900 -8.1656557 -8.1656557 -0.0011581608 0.0016766888 0.0099269811 -0.015078152 -8.1656557 0 440000 -8.1656557 -8.1656557 -0.0048157031 0.0025762647 -0.011852357 -0.0051710174 -8.1656557 0 440100 -8.1656557 -8.1656557 0.0024090631 -0.00041228727 0.005649429 0.0019900475 -8.1656557 0 440200 -8.1656557 -8.1656557 -0.00017659432 -1.579304e-05 -0.00046453851 -4.9451402e-05 -8.1656557 0 440300 -8.1656557 -8.1656557 -6.3701513e-05 -0.00010444153 -7.4713278e-06 -7.9191677e-05 -8.1656557 0 440301 -8.1656557 -8.1656557 8.5735235e-05 0.00010411877 0.00015203425 1.052685e-06 -8.1656557 0 Loop time of 14.1266 on 1 procs for 836 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16540329189 -8.1656556995 -8.1656556995 Force two-norm initial, final = 0.0600109 5.77765e-07 Force max component initial, final = 0.0581847 4.0931e-07 Final line search alpha, max atom move = 1 4.0931e-07 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.223 | 13.223 | 13.223 | 0.0 | 93.61 Neigh | 0.074479 | 0.074479 | 0.074479 | 0.0 | 0.53 Comm | 0.25098 | 0.25098 | 0.25098 | 0.0 | 1.78 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.15 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.01 Other | | 0.5551 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 440301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440301 -8.1627912 -8.1627912 5.6641718 -1.9028601 1.5779386 17.317437 -8.1627912 0 440400 -8.1629503 -8.1629503 -0.12004149 0.016849161 0.11170101 -0.48867465 -8.1629503 0 440500 -8.1629517 -8.1629517 -0.045605874 0.079024919 -0.034357865 -0.18148468 -8.1629517 0 440600 -8.1629527 -8.1629527 -0.11765279 -0.12177355 -0.047376678 -0.18380813 -8.1629527 0 440700 -8.1629552 -8.1629552 0.0062027411 -0.017024454 -0.011953124 0.047585801 -8.1629552 0 440800 -8.1629554 -8.1629554 -0.059638234 -0.045259518 -0.076806982 -0.056848203 -8.1629554 0 440900 -8.1629555 -8.1629555 -0.00095763575 -0.0056887977 0.016659852 -0.013843962 -8.1629555 0 441000 -8.1629555 -8.1629555 0.00023978749 0.0031342816 0.00089398447 -0.0033089036 -8.1629555 0 441100 -8.1629555 -8.1629555 0.00088674907 0.0048217735 0.00083299451 -0.0029945208 -8.1629555 0 441200 -8.1629555 -8.1629555 0.00014258866 0.00049296427 -0.00059298046 0.00052778218 -8.1629555 0 441300 -8.1629555 -8.1629555 -0.00010285674 6.58753e-05 -0.00018493756 -0.00018950796 -8.1629555 0 441314 -8.1629555 -8.1629555 -4.7912676e-05 3.8196446e-05 -0.00022917388 4.723941e-05 -8.1629555 0 Loop time of 17.1947 on 1 procs for 1013 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 = -8.1627912314 -8.16295546579 -8.16295546579 Force two-norm initial, final = 0.0480842 6.44782e-07 Force max component initial, final = 0.0466241 6.17164e-07 Final line search alpha, max atom move = 1 6.17164e-07 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.098 | 16.098 | 16.098 | 0.0 | 93.62 Neigh | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.88 Comm | 0.24016 | 0.24016 | 0.24016 | 0.0 | 1.40 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022746 | 0.022746 | 0.022746 | 0.0 | 0.13 Other | | 0.6832 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 441314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441314 -8.1608495 -8.1608495 4.1859235 -1.4647191 1.1535295 12.86896 -8.1608495 0 441400 -8.1609376 -8.1609376 0.47937054 1.0285611 -0.11051928 0.52006977 -8.1609376 0 441500 -8.1609409 -8.1609409 0.005577779 0.25265801 -0.26104383 0.025119165 -8.1609409 0 441600 -8.1609416 -8.1609416 -0.081283312 -0.0057223119 -0.17274214 -0.065385482 -8.1609416 0 441700 -8.160942 -8.160942 0.038989219 0.010933074 0.083124647 0.022909936 -8.160942 0 441800 -8.160942 -8.160942 0.0024606759 0.0031084412 0.0015284347 0.0027451517 -8.160942 0 441900 -8.160942 -8.160942 -0.00022338561 -0.00016695449 3.3086963e-05 -0.0005362893 -8.160942 0 441990 -8.160942 -8.160942 4.7958092e-05 -2.7366342e-05 -4.5680754e-05 0.00021692137 -8.160942 0 Loop time of 11.3733 on 1 procs for 676 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 = -8.16084950859 -8.16094197606 -8.16094197606 Force two-norm initial, final = 0.0357478 6.188e-07 Force max component initial, final = 0.034657 5.84182e-07 Final line search alpha, max atom move = 1 5.84182e-07 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 91.86 Neigh | 0.004133 | 0.004133 | 0.004133 | 0.0 | 0.04 Comm | 0.26404 | 0.26404 | 0.26404 | 0.0 | 2.32 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.19 Other | | 0.6356 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 441990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441990 -8.1595696 -8.1595696 2.7228331 -1.02801 0.72500368 8.4715057 -8.1595696 0 442000 -8.1596005 -8.1596005 -2.0421723 1.7940042 -3.7958048 -4.1247163 -8.1596005 0 442100 -8.1596104 -8.1596104 -0.16215335 -0.2152382 -0.12668306 -0.14453879 -8.1596104 0 442200 -8.1596105 -8.1596105 -0.008493749 -0.006530966 -0.010110865 -0.0088394164 -8.1596105 0 442300 -8.1596105 -8.1596105 -6.5815341e-05 -4.2490704e-05 8.2528925e-06 -0.00016320821 -8.1596105 0 442344 -8.1596105 -8.1596105 -2.8683105e-06 6.6923987e-05 -4.606268e-05 -2.9466238e-05 -8.1596105 0 Loop time of 6.00135 on 1 procs for 354 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15956964072 -8.15961046937 -8.15961046937 Force two-norm initial, final = 0.0235464 3.11701e-07 Force max component initial, final = 0.0228191 1.80297e-07 Final line search alpha, max atom move = 0.5 9.01484e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5822 | 5.5822 | 5.5822 | 0.0 | 93.02 Neigh | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.45 Comm | 0.17414 | 0.17414 | 0.17414 | 0.0 | 2.90 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.01 Other | | 0.2172 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 442344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442344 -8.1589397 -8.1589397 1.3444067 -0.51742513 0.35415299 4.1964923 -8.1589397 0 442400 -8.1589498 -8.1589498 -0.035852415 -0.11968645 -0.0012843145 0.013413516 -8.1589498 0 442500 -8.15895 -8.15895 0.012493677 0.027322738 -0.0010185333 0.011176827 -8.15895 0 442600 -8.15895 -8.15895 -0.003705472 -0.0041464025 -0.0024886137 -0.0044813999 -8.15895 0 442700 -8.15895 -8.15895 -0.0034296453 -0.0035287396 -0.0034687962 -0.0032913999 -8.15895 0 442800 -8.15895 -8.15895 0.00010174828 0.00012383913 0.0001311955 5.0210207e-05 -8.15895 0 442900 -8.15895 -8.15895 0.00065016365 0.00049755805 0.00059196792 0.00086096498 -8.15895 0 442969 -8.15895 -8.15895 5.8685613e-05 5.5235346e-05 4.8872189e-05 7.1949305e-05 -8.15895 0 Loop time of 10.5359 on 1 procs for 625 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 = -8.15893974987 -8.15894997869 -8.15894997869 Force two-norm initial, final = 0.011667 2.80623e-07 Force max component initial, final = 0.0113054 1.93832e-07 Final line search alpha, max atom move = 1 1.93832e-07 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8566 | 9.8566 | 9.8566 | 0.0 | 93.55 Neigh | 0.0027397 | 0.0027397 | 0.0027397 | 0.0 | 0.03 Comm | 0.22064 | 0.22064 | 0.22064 | 0.0 | 2.09 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.01 Other | | 0.4543 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 442969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442969 -8.1589537 -8.1589537 -0.041423903 -0.066863884 0.002726459 -0.060134284 -8.1589537 0 443000 -8.1589537 -8.1589537 0.00057522829 -0.0036624251 0.0044589661 0.00092914391 -8.1589537 0 443100 -8.1589537 -8.1589537 0.00011663861 9.9792067e-05 0.00014960703 0.00010051673 -8.1589537 0 443200 -8.1589537 -8.1589537 2.8518209e-05 -0.00016362309 0.00040722294 -0.00015804522 -8.1589537 0 443300 -8.1589537 -8.1589537 -1.7991194e-06 -3.4068765e-06 -8.2752445e-08 -1.9077291e-06 -8.1589537 0 443312 -8.1589537 -8.1589537 -1.3433561e-05 -1.9797646e-05 -2.5650543e-05 5.1475056e-06 -8.1589537 0 Loop time of 5.7945 on 1 procs for 343 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 = -8.15895373991 -8.15895374119 -8.15895374119 Force two-norm initial, final = 0.000243654 8.85161e-08 Force max component initial, final = 0.000180145 6.91077e-08 Final line search alpha, max atom move = 1 6.91077e-08 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4778 | 5.4778 | 5.4778 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 1.91 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.01 Other | | 0.2049 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 443312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443312 -8.159608 -8.159608 -1.366411 0.39445481 -0.33688936 -4.1567984 -8.159608 0 443400 -8.1596178 -8.1596178 0.1467221 0.20016317 -0.018620179 0.25862331 -8.1596178 0 443500 -8.159618 -8.159618 -0.0084711869 -0.00085460503 0.0033794288 -0.027938385 -8.159618 0 443600 -8.159618 -8.159618 0.00057028022 0.00038107104 -0.0016143617 0.0029441313 -8.159618 0 443700 -8.159618 -8.159618 0.0050616095 0.0039260528 0.004022956 0.0072358196 -8.159618 0 443800 -8.159618 -8.159618 -0.00015469848 0.00032188475 0.00031326605 -0.0010992462 -8.159618 0 443807 -8.159618 -8.159618 -1.9362311e-05 3.7987403e-05 3.4693578e-05 -0.00013076791 -8.159618 0 Loop time of 8.31719 on 1 procs for 495 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 = -8.15960802612 -8.15961796735 -8.15961796735 Force two-norm initial, final = 0.0115042 6.59275e-07 Force max component initial, final = 0.0111993 3.52315e-07 Final line search alpha, max atom move = 1 3.52315e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9461 | 7.9461 | 7.9461 | 0.0 | 95.54 Neigh | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.26 Comm | 0.056137 | 0.056137 | 0.056137 | 0.0 | 0.67 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.292 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 443807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443807 -8.1609099 -8.1609099 -2.6342385 0.86082815 -0.6708229 -8.0927207 -8.1609099 0 443900 -8.1609483 -8.1609483 -0.15263475 -0.3164765 0.079184139 -0.22061188 -8.1609483 0 444000 -8.1609489 -8.1609489 -0.0088532982 0.018494008 -0.06239308 0.017339178 -8.1609489 0 444100 -8.160949 -8.160949 0.010924712 0.023366014 0.032665383 -0.023257263 -8.160949 0 444200 -8.160949 -8.160949 -0.00028104665 -0.0013115354 -0.00083719708 0.0013055925 -8.160949 0 444300 -8.160949 -8.160949 2.9926099e-05 0.00059547009 0.00026048284 -0.00076617463 -8.160949 0 444397 -8.160949 -8.160949 -0.00019395605 -0.00017713553 -0.00019428643 -0.00021044618 -8.160949 0 Loop time of 9.95935 on 1 procs for 590 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 = -8.16090985884 -8.16094897992 -8.16094897992 Force two-norm initial, final = 0.0224377 9.53846e-07 Force max component initial, final = 0.0218018 5.66944e-07 Final line search alpha, max atom move = 1 5.66944e-07 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.382 | 9.382 | 9.382 | 0.0 | 94.20 Neigh | 0.0042121 | 0.0042121 | 0.0042121 | 0.0 | 0.04 Comm | 0.082892 | 0.082892 | 0.082892 | 0.0 | 0.83 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.042102 | 0.042102 | 0.042102 | 0.0 | 0.42 Other | | 0.448 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 444397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444397 -8.1628719 -8.1628719 -3.9108119 1.2286997 -1.0423307 -11.918805 -8.1628719 0 444400 -8.1628785 -8.1628785 1.6512524 -3.1125455 0.3760976 7.6902051 -8.1628785 0 444500 -8.1629587 -8.1629587 -0.01335906 -0.067964762 0.093518392 -0.06563081 -8.1629587 0 444600 -8.162959 -8.162959 0.059573898 0.10001904 0.019337927 0.059364725 -8.162959 0 444700 -8.162959 -8.162959 -0.0066342203 -0.01621322 0.014045012 -0.017734453 -8.162959 0 444800 -8.162959 -8.162959 0.0057158344 0.0062393031 0.0023134212 0.008594779 -8.162959 0 444900 -8.162959 -8.162959 -0.00025294085 -0.0032949574 0.0051027268 -0.002566592 -8.162959 0 445000 -8.162959 -8.162959 -0.00059460234 -0.0021353309 -0.001186705 0.0015382289 -8.162959 0 445100 -8.162959 -8.162959 -2.910095e-05 0.00014990897 -9.7635759e-05 -0.00013957606 -8.162959 0 445192 -8.162959 -8.162959 7.898869e-05 -4.1952205e-05 -0.00025515294 0.00053407121 -8.162959 0 Loop time of 13.453 on 1 procs for 795 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 = -8.162871946 -8.16295898831 -8.16295898831 Force two-norm initial, final = 0.0330537 1.60066e-06 Force max component initial, final = 0.0321048 1.43859e-06 Final line search alpha, max atom move = 1 1.43859e-06 Iterations, force evaluations = 795 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 93.88 Neigh | 0.04752 | 0.04752 | 0.04752 | 0.0 | 0.35 Comm | 0.21209 | 0.21209 | 0.21209 | 0.0 | 1.58 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.01 Other | | 0.5619 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 445192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445192 -8.1655047 -8.1655047 -5.0998216 1.6214741 -1.3734365 -15.547502 -8.1655047 0 445200 -8.1656081 -8.1656081 0.11853116 -0.45589831 -5.2865737 6.0980655 -8.1656081 0 445300 -8.1656517 -8.1656517 -0.35681373 0.037274543 -1.1211664 0.013450694 -8.1656517 0 445400 -8.1656554 -8.1656554 0.24022647 0.50357455 0.30045913 -0.08335426 -8.1656554 0 445500 -8.165656 -8.165656 -0.0018052575 -0.051794488 0.12345086 -0.077072142 -8.165656 0 445600 -8.1656562 -8.1656562 0.073537811 0.030399131 0.064899365 0.12531494 -8.1656562 0 445700 -8.1656562 -8.1656562 -0.0038881619 -0.0099478384 -0.0039137473 0.0021971001 -8.1656562 0 445800 -8.1656562 -8.1656562 -0.00014627414 0.00019787391 -0.00035729794 -0.00027939838 -8.1656562 0 445847 -8.1656562 -8.1656562 7.1768534e-05 -4.6048585e-05 -4.7539969e-05 0.00030889416 -8.1656562 0 Loop time of 11.0727 on 1 procs for 655 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 = -8.16550467711 -8.16565618033 -8.16565618033 Force two-norm initial, final = 0.0431298 8.81598e-07 Force max component initial, final = 0.0418702 8.31873e-07 Final line search alpha, max atom move = 1 8.31873e-07 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 93.46 Neigh | 0.045062 | 0.045062 | 0.045062 | 0.0 | 0.41 Comm | 0.23505 | 0.23505 | 0.23505 | 0.0 | 2.12 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.01 Other | | 0.4424 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 445847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445847 -8.1688021 -8.1688021 -6.2270232 1.9534643 -1.7111404 -18.923393 -8.1688021 0 445900 -8.1690115 -8.1690115 0.24997894 -0.25551294 -0.25935513 1.2648049 -8.1690115 0 446000 -8.1690292 -8.1690292 0.020266872 -0.10669054 0.064043499 0.10344765 -8.1690292 0 446100 -8.1690309 -8.1690309 0.041157491 -0.0028804554 0.05836558 0.067987349 -8.1690309 0 446200 -8.1690309 -8.1690309 0.0017679528 0.026963129 -0.017815781 -0.0038434896 -8.1690309 0 446300 -8.1690309 -8.1690309 -0.00056328587 -0.00013212795 -0.00017837876 -0.0013793509 -8.1690309 0 446400 -8.1690309 -8.1690309 2.7609113e-06 -1.8585322e-05 -3.3991534e-05 6.085959e-05 -8.1690309 0 446500 -8.1690309 -8.1690309 7.408817e-07 1.151573e-06 1.8431126e-06 -7.7204051e-07 -8.1690309 0 446553 -8.1690309 -8.1690309 -6.1295609e-10 -1.0502006e-07 9.7881642e-08 5.29955e-09 -8.1690309 0 Loop time of 11.8689 on 1 procs for 706 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16880206515 -8.16903091827 -8.16903091827 Force two-norm initial, final = 0.0525004 1.29523e-09 Force max component initial, final = 0.0509476 2.82638e-10 Final line search alpha, max atom move = 0.5 1.41319e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 91.23 Neigh | 0.064316 | 0.064316 | 0.064316 | 0.0 | 0.54 Comm | 0.28568 | 0.28568 | 0.28568 | 0.0 | 2.41 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.01 Other | | 0.6889 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 446553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446553 -8.1727243 -8.1727243 -7.2376178 2.1789304 -2.0416626 -21.850121 -8.1727243 0 446600 -8.1730205 -8.1730205 0.32708958 -0.050682979 0.50351758 0.52843414 -8.1730205 0 446700 -8.1730329 -8.1730329 0.20717001 0.57725011 -0.17032321 0.21458313 -8.1730329 0 446800 -8.1730342 -8.1730342 0.039063087 -0.032351684 0.17618071 -0.026639768 -8.1730342 0 446900 -8.173035 -8.173035 0.024547766 0.10867094 -0.03276434 -0.0022633034 -8.173035 0 447000 -8.1730353 -8.1730353 -0.01488777 -0.030285411 -0.035573001 0.021195104 -8.1730353 0 447100 -8.1730353 -8.1730353 -0.00025360997 0.0063180176 0.0090184066 -0.016097254 -8.1730353 0 447200 -8.1730353 -8.1730353 0.0039863793 -7.0612057e-05 -0.0018797788 0.013909529 -8.1730353 0 447300 -8.1730353 -8.1730353 0.0031883223 0.0011511031 0.00064491424 0.0077689496 -8.1730353 0 447400 -8.1730353 -8.1730353 -0.0017728509 -0.0025086985 -0.0014249127 -0.0013849415 -8.1730353 0 447500 -8.1730353 -8.1730353 9.4630166e-05 0.00018383334 0.00024474833 -0.00014469117 -8.1730353 0 Loop time of 16.0349 on 1 procs for 947 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17272430734 -8.17303532216 -8.17303532216 Force two-norm initial, final = 0.0606175 9.14362e-07 Force max component initial, final = 0.0588075 6.58495e-07 Final line search alpha, max atom move = 1 6.58495e-07 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.084 | 15.084 | 15.084 | 0.0 | 94.07 Neigh | 0.07349 | 0.07349 | 0.07349 | 0.0 | 0.46 Comm | 0.20546 | 0.20546 | 0.20546 | 0.0 | 1.28 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.01 Other | | 0.6694 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 447500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447500 -8.1771619 -8.1771619 -8.0211837 2.2507541 -2.3424844 -23.971821 -8.1771619 0 447600 -8.1775358 -8.1775358 -0.14524167 0.23091148 -0.67057355 0.0039370641 -8.1775358 0 447700 -8.1775394 -8.1775394 -0.11471271 -0.025898464 -0.39310285 0.07486317 -8.1775394 0 447800 -8.1775408 -8.1775408 -0.036612507 -0.40566058 0.30431123 -0.0084881675 -8.1775408 0 447900 -8.1775429 -8.1775429 0.014378238 -0.038974074 -0.25724054 0.33934933 -8.1775429 0 448000 -8.1775433 -8.1775433 -0.028893304 -0.029940366 -0.066721401 0.0099818548 -8.1775433 0 448100 -8.1775434 -8.1775434 0.010191225 0.0197903 0.03054983 -0.019766454 -8.1775434 0 448200 -8.1775434 -8.1775434 -0.0026192784 -0.026189012 0.0028107479 0.015520429 -8.1775434 0 448300 -8.1775434 -8.1775434 0.00038676141 0.0063630566 -0.0014251905 -0.0037775819 -8.1775434 0 448400 -8.1775434 -8.1775434 4.5837105e-05 -8.6303246e-05 3.3619745e-05 0.00019019482 -8.1775434 0 448500 -8.1775434 -8.1775434 -1.3053008e-05 -8.6055589e-06 -6.2215102e-06 -2.4331955e-05 -8.1775434 0 448528 -8.1775434 -8.1775434 2.0258275e-05 2.8346807e-05 2.4900975e-05 7.5270424e-06 -8.1775434 0 Loop time of 17.3235 on 1 procs for 1028 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 = -8.17716191775 -8.17754342534 -8.17754342534 Force two-norm initial, final = 0.066499 1.05746e-07 Force max component initial, final = 0.0644932 7.62246e-08 Final line search alpha, max atom move = 1 7.62246e-08 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.411 | 16.411 | 16.411 | 0.0 | 94.73 Neigh | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.62 Comm | 0.20427 | 0.20427 | 0.20427 | 0.0 | 1.18 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.018612 | 0.018612 | 0.018612 | 0.0 | 0.11 Other | | 0.5813 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 21 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 : 448528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448528 -8.1818868 -8.1818868 -8.3278423 2.2862709 -2.5448974 -24.724901 -8.1818868 0 448600 -8.1822908 -8.1822908 0.18731793 0.15150155 0.32877887 0.08167338 -8.1822908 0 448700 -8.1822963 -8.1822963 -0.13597515 -0.20024602 -0.12505635 -0.082623082 -8.1822963 0 448800 -8.1822979 -8.1822979 -0.043161784 -0.24660618 -0.020046535 0.13716736 -8.1822979 0 448900 -8.1822993 -8.1822993 -0.0068036786 -0.020145246 -0.0058416126 0.005575823 -8.1822993 0 449000 -8.1822994 -8.1822994 -0.0027021844 0.0054862553 -0.0099294974 -0.0036633111 -8.1822994 0 449100 -8.1822994 -8.1822994 -0.0046926179 -0.0015664352 0.042445022 -0.05495644 -8.1822994 0 449200 -8.1822994 -8.1822994 0.0021861574 -0.0053132046 0.00058552095 0.011286156 -8.1822994 0 449300 -8.1822995 -8.1822995 9.3161119e-05 -0.0005629182 0.00072512174 0.00011727981 -8.1822995 0 449391 -8.1822995 -8.1822995 -2.4990147e-05 -7.2548683e-05 8.3199744e-05 -8.5621502e-05 -8.1822995 0 Loop time of 14.508 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 = -8.1818868391 -8.18229945394 -8.18229945394 Force two-norm initial, final = 0.0686215 3.8681e-07 Force max component initial, final = 0.0664917 2.30271e-07 Final line search alpha, max atom move = 1 2.30271e-07 Iterations, force evaluations = 863 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 90.06 Neigh | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.82 Comm | 0.31265 | 0.31265 | 0.31265 | 0.0 | 2.16 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.01 Other | | 1.008 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449391 -8.1864833 -8.1864833 -7.9214221 2.1769961 -2.5632183 -23.378044 -8.1864833 0 449400 -8.1867337 -8.1867337 -1.9562504 -0.32928278 -0.30626519 -5.2332032 -8.1867337 0 449500 -8.1868535 -8.1868535 -0.12099186 -0.38741675 -0.51647055 0.54091173 -8.1868535 0 449600 -8.1868552 -8.1868552 -0.065061651 -0.037921115 -0.041202755 -0.11606108 -8.1868552 0 449700 -8.1868554 -8.1868554 0.067415204 0.14635094 0.12500431 -0.069109646 -8.1868554 0 449800 -8.1868556 -8.1868556 0.012189355 0.0366196 -0.00024784989 0.00019631592 -8.1868556 0 449900 -8.1868556 -8.1868556 0.010291521 -0.00036654782 0.0061637761 0.025077334 -8.1868556 0 450000 -8.1868556 -8.1868556 -0.015287154 -0.014669404 -0.033108933 0.0019168755 -8.1868556 0 450100 -8.1868556 -8.1868556 0.0022791234 0.001751982 0.0031595563 0.0019258318 -8.1868556 0 450200 -8.1868556 -8.1868556 -1.5990471e-05 -1.2466514e-05 -7.0485701e-05 3.4980801e-05 -8.1868556 0 450300 -8.1868556 -8.1868556 -3.8925271e-06 -2.5961528e-06 1.7384489e-06 -1.0819877e-05 -8.1868556 0 450400 -8.1868556 -8.1868556 1.8369163e-07 3.3489327e-07 1.4421444e-07 7.1967171e-08 -8.1868556 0 450448 -8.1868556 -8.1868556 -6.7629444e-10 -2.8124037e-09 2.408669e-09 -1.6251487e-09 -8.1868556 0 Loop time of 17.8572 on 1 procs for 1057 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18648332011 -8.1868555809 -8.1868555809 Force two-norm initial, final = 0.0649362 7.07264e-11 Force max component initial, final = 0.0628433 1.64292e-11 Final line search alpha, max atom move = 0.5 8.21461e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.387 | 16.387 | 16.387 | 0.0 | 91.77 Neigh | 0.13645 | 0.13645 | 0.13645 | 0.0 | 0.76 Comm | 0.43768 | 0.43768 | 0.43768 | 0.0 | 2.45 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.10 Other | | 0.8774 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 27 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 : 450448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450448 -8.1903 -8.1903 -6.457717 1.8367018 -2.2881124 -18.921741 -8.1903 0 450500 -8.1905381 -8.1905381 0.23379819 0.4607273 -0.43498285 0.67565012 -8.1905381 0 450600 -8.190543 -8.190543 0.0052780208 0.029929929 -0.02137635 0.0072804832 -8.190543 0 450700 -8.1905431 -8.1905431 0.0022845594 -0.0021185286 0.0094216377 -0.00044943087 -8.1905431 0 450800 -8.1905431 -8.1905431 -0.00058732433 0.0008519144 -0.0042108701 0.0015969827 -8.1905431 0 450900 -8.1905431 -8.1905431 0.00042743841 -0.0010548542 0.00074230582 0.0015948636 -8.1905431 0 451000 -8.1905431 -8.1905431 6.1287343e-05 9.1916183e-05 -1.4073929e-05 0.00010601977 -8.1905431 0 451100 -8.1905431 -8.1905431 9.0220501e-08 1.4479042e-07 1.0761122e-08 1.1510996e-07 -8.1905431 0 451154 -8.1905431 -8.1905431 2.6519437e-10 2.18648e-10 4.8562926e-09 -4.2793575e-09 -8.1905431 0 Loop time of 11.8986 on 1 procs for 706 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1903000477 -8.19054309533 -8.19054309533 Force two-norm initial, final = 0.0526477 1.31891e-10 Force max component initial, final = 0.0508447 2.94591e-11 Final line search alpha, max atom move = 0.5 1.47296e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 93.26 Neigh | 0.030083 | 0.030083 | 0.030083 | 0.0 | 0.25 Comm | 0.12205 | 0.12205 | 0.12205 | 0.0 | 1.03 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.022514 | 0.022514 | 0.022514 | 0.0 | 0.19 Other | | 0.6275 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 451154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451154 -8.1925017 -8.1925017 -3.6446957 1.3306259 -1.6187256 -10.645987 -8.1925017 0 451200 -8.1925738 -8.1925738 -0.12626681 0.063026675 0.010682208 -0.45250931 -8.1925738 0 451300 -8.1925769 -8.1925769 0.060665979 0.099362887 0.075005244 0.007629805 -8.1925769 0 451400 -8.1925771 -8.1925771 0.018357952 0.026870054 0.070425913 -0.04222211 -8.1925771 0 451500 -8.1925772 -8.1925772 0.0031364159 -0.027417059 0.088639518 -0.051813211 -8.1925772 0 451600 -8.1925773 -8.1925773 0.001850972 -0.002009669 0.0057498672 0.0018127177 -8.1925773 0 451700 -8.1925773 -8.1925773 -0.0011946036 -0.0010074122 -0.00081138886 -0.0017650097 -8.1925773 0 451768 -8.1925773 -8.1925773 -8.7923176e-05 0.00014027678 0.000177738 -0.00058178431 -8.1925773 0 Loop time of 10.3745 on 1 procs for 614 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19250169694 -8.19257727794 -8.19257727794 Force two-norm initial, final = 0.02983 1.72047e-06 Force max component initial, final = 0.0285983 1.56291e-06 Final line search alpha, max atom move = 1 1.56291e-06 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7548 | 9.7548 | 9.7548 | 0.0 | 94.03 Neigh | 0.028708 | 0.028708 | 0.028708 | 0.0 | 0.28 Comm | 0.2227 | 0.2227 | 0.2227 | 0.0 | 2.15 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.01 Other | | 0.3667 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 451768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451768 -8.1923918 -8.1923918 0.35432534 0.72959892 -0.59051488 0.92389199 -8.1923918 0 451800 -8.1923923 -8.1923923 -0.0053200041 -0.011389741 0.027685877 -0.032256148 -8.1923923 0 451900 -8.1923923 -8.1923923 0.011261791 0.013841336 0.021706866 -0.0017628298 -8.1923923 0 452000 -8.1923923 -8.1923923 0.0022538711 0.0030759526 0.00040493341 0.0032807273 -8.1923923 0 452100 -8.1923923 -8.1923923 -0.00010096189 -0.00027594909 -0.0012984039 0.0012714674 -8.1923923 0 452200 -8.1923923 -8.1923923 0.0015565438 0.0010711838 0.0022486972 0.0013497503 -8.1923923 0 452300 -8.1923923 -8.1923923 -2.7406055e-05 -2.5126673e-05 -0.00013317857 7.6087076e-05 -8.1923923 0 452342 -8.1923923 -8.1923923 6.3035072e-05 -2.0609618e-05 1.9578841e-05 0.00019013599 -8.1923923 0 Loop time of 9.6718 on 1 procs for 574 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 = -8.19239175945 -8.19239229401 -8.19239229401 Force two-norm initial, final = 0.00357652 5.20475e-07 Force max component initial, final = 0.00248146 5.1068e-07 Final line search alpha, max atom move = 1 5.1068e-07 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2926 | 9.2926 | 9.2926 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12481 | 0.12481 | 0.12481 | 0.0 | 1.29 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.22 Other | | 0.2327 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 452342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452342 -8.1898789 -8.1898789 4.66926 -0.00044111218 0.57261589 13.435605 -8.1898789 0 452400 -8.1899846 -8.1899846 0.16564009 0.12148698 -0.1440615 0.51949481 -8.1899846 0 452500 -8.1899867 -8.1899867 0.12696102 0.17359116 0.09753999 0.10975191 -8.1899867 0 452600 -8.1899867 -8.1899867 0.012255214 0.017545853 -0.040990517 0.060210307 -8.1899867 0 452700 -8.1899868 -8.1899868 -0.033715669 -0.043069649 -0.042723477 -0.015353881 -8.1899868 0 452800 -8.1899868 -8.1899868 0.013359965 -0.00065305234 0.0025461516 0.038186797 -8.1899868 0 452900 -8.1899868 -8.1899868 0.0017950087 0.0040429012 -0.0015769297 0.0029190545 -8.1899868 0 453000 -8.1899868 -8.1899868 0.00060224823 0.0011258152 -7.323713e-05 0.00075416661 -8.1899868 0 453100 -8.1899868 -8.1899868 -2.3895013e-05 1.4900168e-05 -4.8069651e-05 -3.8515555e-05 -8.1899868 0 453200 -8.1899868 -8.1899868 -6.1814255e-06 1.439465e-05 -2.371768e-05 -9.2212467e-06 -8.1899868 0 453300 -8.1899868 -8.1899868 -9.1021952e-09 -1.2700486e-08 -8.7325304e-09 -5.8735687e-09 -8.1899868 0 453304 -8.1899868 -8.1899868 -3.2536462e-08 -3.1708521e-08 -4.5137199e-08 -2.0763664e-08 -8.1899868 0 Loop time of 16.1045 on 1 procs for 962 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 = -8.18987892921 -8.18998676606 -8.18998676606 Force two-norm initial, final = 0.0369935 1.58965e-10 Force max component initial, final = 0.0360868 1.21255e-10 Final line search alpha, max atom move = 1 1.21255e-10 Iterations, force evaluations = 962 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.12 | 15.12 | 15.12 | 0.0 | 93.89 Neigh | 0.064108 | 0.064108 | 0.064108 | 0.0 | 0.40 Comm | 0.25514 | 0.25514 | 0.25514 | 0.0 | 1.58 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.01 Other | | 0.6629 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 453304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453304 -8.1856074 -8.1856074 8.1322194 -0.82065539 1.545061 23.672253 -8.1856074 0 453400 -8.1859152 -8.1859152 0.43085051 0.0044497957 0.64128104 0.6468207 -8.1859152 0 453500 -8.1859221 -8.1859221 -0.079714493 -0.36714524 0.050451351 0.077550414 -8.1859221 0 453600 -8.1859243 -8.1859243 -0.070810081 0.29489137 -0.48977556 -0.017546054 -8.1859243 0 453700 -8.1859269 -8.1859269 -0.023432088 -0.026258071 -0.06189702 0.017858826 -8.1859269 0 453800 -8.1859269 -8.1859269 -0.0071294569 -0.0073208682 -0.0017100322 -0.01235747 -8.1859269 0 453900 -8.1859269 -8.1859269 0.0026793869 0.0023331711 0.0074741258 -0.0017691362 -8.1859269 0 454000 -8.1859269 -8.1859269 0.0041302666 0.0020661824 0.0010659528 0.0092586648 -8.1859269 0 454100 -8.1859269 -8.1859269 0.00063216962 0.00050793773 0.00067990127 0.00070866988 -8.1859269 0 454200 -8.1859269 -8.1859269 1.1235744e-05 1.6389767e-05 5.5062698e-06 1.1811196e-05 -8.1859269 0 454215 -8.1859269 -8.1859269 -9.3233286e-06 -2.8374405e-06 -1.0710393e-05 -1.4422152e-05 -8.1859269 0 Loop time of 15.3566 on 1 procs for 911 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18560741788 -8.18592688956 -8.18592688956 Force two-norm initial, final = 0.0652939 4.89881e-08 Force max component initial, final = 0.0635937 3.87413e-08 Final line search alpha, max atom move = 1 3.87413e-08 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 93.75 Neigh | 0.067972 | 0.067972 | 0.067972 | 0.0 | 0.44 Comm | 0.18282 | 0.18282 | 0.18282 | 0.0 | 1.19 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.01 Other | | 0.7063 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 454215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454215 -8.1805201 -8.1805201 10.045095 -1.6763682 2.1223143 29.689338 -8.1805201 0 454300 -8.1809936 -8.1809936 0.31417718 -0.43084792 0.76275259 0.61062687 -8.1809936 0 454400 -8.1809986 -8.1809986 0.11460435 -0.039978759 -0.054913775 0.43870558 -8.1809986 0 454500 -8.1810006 -8.1810006 -0.028677846 0.3120535 -0.29839289 -0.099694148 -8.1810006 0 454600 -8.1810043 -8.1810043 -0.13896138 -0.14417935 -0.17661495 -0.096089832 -8.1810043 0 454700 -8.1810047 -8.1810047 -0.056349513 -0.074546267 -0.071695759 -0.022806513 -8.1810047 0 454800 -8.1810047 -8.1810047 -0.011850097 -0.019358594 -0.015365682 -0.00082601538 -8.1810047 0 454900 -8.1810047 -8.1810047 -0.0070445693 -0.0092407267 -0.01333757 0.0014445884 -8.1810047 0 455000 -8.1810047 -8.1810047 -0.00034556278 -0.00030084436 -0.00011023733 -0.00062560664 -8.1810047 0 455100 -8.1810047 -8.1810047 9.3941132e-05 6.4330604e-05 0.00021859846 -1.1056625e-06 -8.1810047 0 455200 -8.1810047 -8.1810047 1.4033826e-05 2.4823229e-05 -3.6027982e-05 5.3306231e-05 -8.1810047 0 455300 -8.1810047 -8.1810047 -7.4668116e-08 9.498529e-10 3.9086749e-07 -6.1582169e-07 -8.1810047 0 455400 -8.1810047 -8.1810047 -1.3004299e-06 -1.178484e-06 -1.1405277e-06 -1.582278e-06 -8.1810047 0 455441 -8.1810047 -8.1810047 7.7407593e-08 8.9521429e-10 3.935463e-07 -1.6221873e-07 -8.1810047 0 Loop time of 20.6048 on 1 procs for 1226 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 = -8.18052006476 -8.18100470765 -8.18100470765 Force two-norm initial, final = 0.0819975 1.15748e-09 Force max component initial, final = 0.0797845 1.05795e-09 Final line search alpha, max atom move = 1 1.05795e-09 Iterations, force evaluations = 1226 2447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 93.92 Neigh | 0.04928 | 0.04928 | 0.04928 | 0.0 | 0.24 Comm | 0.26274 | 0.26274 | 0.26274 | 0.0 | 1.28 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0030985 | 0.0030985 | 0.0030985 | 0.0 | 0.02 Other | | 0.9375 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 455441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455441 -8.1753635 -8.1753635 10.61454 -2.1334439 2.2805695 31.696495 -8.1753635 0 455500 -8.175886 -8.175886 0.6066189 0.28997312 0.70731378 0.82256979 -8.175886 0 455600 -8.1758999 -8.1758999 0.19908411 0.29289108 0.032719883 0.27164136 -8.1758999 0 455700 -8.1759013 -8.1759013 -0.18820163 -0.06701928 -0.56280608 0.065220483 -8.1759013 0 455800 -8.1759022 -8.1759022 -0.0042210919 0.0052379178 -0.013374124 -0.0045270695 -8.1759022 0 455900 -8.1759025 -8.1759025 -0.0013456765 0.0052722013 -0.0022097125 -0.0070995184 -8.1759025 0 456000 -8.1759025 -8.1759025 -0.0025432901 -0.00099290221 -0.0034160508 -0.0032209172 -8.1759025 0 456100 -8.1759025 -8.1759025 -0.00035695715 -0.00022006663 -0.00066419687 -0.00018660794 -8.1759025 0 456151 -8.1759025 -8.1759025 -5.102558e-08 -2.2734536e-07 3.8276757e-07 -3.0849895e-07 -8.1759025 0 Loop time of 12.0055 on 1 procs for 710 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17536351148 -8.17590246178 -8.17590246178 Force two-norm initial, final = 0.0875852 9.05107e-08 Force max component initial, final = 0.0852139 2.48905e-08 Final line search alpha, max atom move = 0.5 1.24452e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 93.02 Neigh | 0.14475 | 0.14475 | 0.14475 | 0.0 | 1.21 Comm | 0.20183 | 0.20183 | 0.20183 | 0.0 | 1.68 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.018093 | 0.018093 | 0.018093 | 0.0 | 0.15 Other | | 0.4729 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 456151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456151 -8.1733757 -8.1733757 4.8521275 1.0836553 -1.0217938 14.494521 -8.1733757 0 456200 -8.1734916 -8.1734916 0.11529308 0.092788619 0.25882866 -0.0057380472 -8.1734916 0 456300 -8.1734932 -8.1734932 -0.079078875 0.14271273 0.011065501 -0.39101485 -8.1734932 0 456400 -8.1734937 -8.1734937 0.0017211346 0.062961703 0.11316654 -0.17096484 -8.1734937 0 456500 -8.1734942 -8.1734942 0.049000756 0.17703767 0.096886045 -0.12692145 -8.1734942 0 456600 -8.1734948 -8.1734948 0.053756868 0.090029509 0.025665475 0.04557562 -8.1734948 0 456700 -8.1734948 -8.1734948 -0.00028090123 0.00044701818 -0.0011264295 -0.00016329242 -8.1734948 0 456800 -8.1734948 -8.1734948 3.462566e-06 1.349083e-05 -5.3999696e-06 2.2968375e-06 -8.1734948 0 456857 -8.1734948 -8.1734948 4.1449096e-09 -6.9802746e-08 1.2418236e-08 6.9819239e-08 -8.1734948 0 Loop time of 12.0239 on 1 procs for 706 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17337567672 -8.17349481582 -8.17349481582 Force two-norm initial, final = 0.0400686 1.21446e-08 Force max component initial, final = 0.0389853 2.54137e-09 Final line search alpha, max atom move = 0.5 1.27069e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.306 | 11.306 | 11.306 | 0.0 | 94.03 Neigh | 0.081161 | 0.081161 | 0.081161 | 0.0 | 0.67 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.90 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.01 Other | | 0.5263 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 12 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 : 456857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456857 -8.1680822 -8.1680822 10.412248 -2.0685884 1.78861 31.516721 -8.1680822 0 456900 -8.1685699 -8.1685699 -0.36344749 -0.38177477 -0.35492658 -0.3536411 -8.1685699 0 457000 -8.1686039 -8.1686039 -0.10945972 -0.076648377 -0.1109447 -0.14078609 -8.1686039 0 457100 -8.1686042 -8.1686042 -0.021458448 -0.014485611 -0.058627052 0.0087373177 -8.1686042 0 457200 -8.1686043 -8.1686043 -0.010576837 -0.066654277 0.00019712629 0.03472664 -8.1686043 0 457300 -8.1686044 -8.1686044 0.0018490485 -0.00061900911 0.0014493079 0.0047168468 -8.1686044 0 457400 -8.1686044 -8.1686044 -8.1314674e-05 -0.00011851609 -3.5634336e-06 -0.0001218645 -8.1686044 0 457450 -8.1686044 -8.1686044 -1.5229692e-05 3.239483e-06 -4.045489e-05 -8.4736694e-06 -8.1686044 0 Loop time of 9.53432 on 1 procs for 593 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 = -8.16808215581 -8.16860438966 -8.16860438966 Force two-norm initial, final = 0.0869832 1.12569e-07 Force max component initial, final = 0.0847881 1.08879e-07 Final line search alpha, max atom move = 1 1.08879e-07 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9827 | 8.9827 | 8.9827 | 0.0 | 94.21 Neigh | 0.10487 | 0.10487 | 0.10487 | 0.0 | 1.10 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 1.52 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.02 Other | | 0.2993 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 457450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457450 -8.163884 -8.163884 9.239979 -2.0798437 1.621464 28.178317 -8.163884 0 457500 -8.1642878 -8.1642878 -0.1628783 -0.18552535 -0.28243703 -0.02067252 -8.1642878 0 457600 -8.1643014 -8.1643014 0.16151751 0.15837954 0.072743322 0.25342966 -8.1643014 0 457700 -8.1643018 -8.1643018 0.049799341 0.046201544 0.0072863824 0.095910097 -8.1643018 0 457800 -8.164302 -8.164302 0.012938585 -0.046122121 0.025632002 0.059305873 -8.164302 0 457900 -8.1643021 -8.1643021 -0.00042597917 -0.01231212 -0.019783642 0.030817825 -8.1643021 0 458000 -8.1643021 -8.1643021 7.2536307e-05 4.6435862e-05 2.8253953e-05 0.0001429191 -8.1643021 0 458100 -8.1643021 -8.1643021 0.00010923993 0.00014894451 0.00016775592 1.1019361e-05 -8.1643021 0 458200 -8.1643021 -8.1643021 -1.2785431e-05 -2.2561786e-05 -4.7454299e-06 -1.1049076e-05 -8.1643021 0 458242 -8.1643021 -8.1643021 1.5523985e-07 -1.83087e-07 4.8577044e-08 6.0022951e-07 -8.1643021 0 Loop time of 12.521 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16388404053 -8.16430208807 -8.16430208807 Force two-norm initial, final = 0.0778079 2.49276e-09 Force max component initial, final = 0.0758425 1.6155e-09 Final line search alpha, max atom move = 0.5 8.07752e-10 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.738 | 11.738 | 11.738 | 0.0 | 93.75 Neigh | 0.031367 | 0.031367 | 0.031367 | 0.0 | 0.25 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.93 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.01 Other | | 0.6326 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 458242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458242 -8.1603651 -8.1603651 7.8233438 -1.9649323 1.3838009 24.051163 -8.1603651 0 458300 -8.160661 -8.160661 0.2276358 0.033240216 0.41475412 0.23491306 -8.160661 0 458400 -8.1606711 -8.1606711 -0.25140247 -0.41930755 -0.23491606 -0.099983808 -8.1606711 0 458500 -8.1606716 -8.1606716 -0.044290901 -0.12317409 0.042149383 -0.051848 -8.1606716 0 458600 -8.1606719 -8.1606719 0.039472017 0.14586121 -0.16791962 0.14047446 -8.1606719 0 458700 -8.1606719 -8.1606719 0.001628135 0.0072430619 0.0042943401 -0.006652997 -8.1606719 0 458800 -8.1606719 -8.1606719 -0.001506765 -0.0043969063 -0.00057998109 0.00045659239 -8.1606719 0 458900 -8.1606719 -8.1606719 0.00024367019 0.00017656521 4.4272569e-05 0.0005101728 -8.1606719 0 458948 -8.1606719 -8.1606719 -3.2734539e-09 3.4272021e-08 -2.3510179e-08 -2.0582204e-08 -8.1606719 0 Loop time of 11.2397 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16036508713 -8.16067194067 -8.16067194067 Force two-norm initial, final = 0.066446 2.92924e-08 Force max component initial, final = 0.0647623 5.94732e-09 Final line search alpha, max atom move = 0.5 2.97366e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.475 | 10.475 | 10.475 | 0.0 | 93.20 Neigh | 0.046402 | 0.046402 | 0.046402 | 0.0 | 0.41 Comm | 0.18241 | 0.18241 | 0.18241 | 0.0 | 1.62 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.01 Other | | 0.5337 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 14 Dangerous builds = 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 : 458948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458948 -8.1575309 -8.1575309 6.2854165 -1.7757702 1.1089509 19.523069 -8.1575309 0 459000 -8.1577221 -8.1577221 1.0402424 -0.049543877 1.2280374 1.9422335 -8.1577221 0 459100 -8.1577316 -8.1577316 0.34695843 0.24636345 0.97028949 -0.17577766 -8.1577316 0 459200 -8.1577349 -8.1577349 0.14002288 0.31213856 0.032775802 0.075154268 -8.1577349 0 459300 -8.1577356 -8.1577356 -0.057173517 -0.10448698 0.0038192393 -0.070852807 -8.1577356 0 459400 -8.157736 -8.157736 -6.4378777e-05 -0.00270208 -0.00437577 0.0068847137 -8.157736 0 459500 -8.157736 -8.157736 0.013285494 0.023256936 0.0051418529 0.011457694 -8.157736 0 459600 -8.157736 -8.157736 -0.00065096191 -0.0026381341 0.0010806136 -0.00039536524 -8.157736 0 459700 -8.157736 -8.157736 0.00011122366 5.7542433e-05 0.00016409076 0.00011203779 -8.157736 0 459748 -8.157736 -8.157736 -1.9315817e-05 0.00061037764 -0.00059405642 -7.4268671e-05 -8.157736 0 Loop time of 13.5552 on 1 procs for 800 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 = -8.15753089131 -8.15773596647 -8.15773596647 Force two-norm initial, final = 0.0539791 2.31249e-06 Force max component initial, final = 0.0525896 1.64476e-06 Final line search alpha, max atom move = 1 1.64476e-06 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.592 | 12.592 | 12.592 | 0.0 | 92.90 Neigh | 0.091323 | 0.091323 | 0.091323 | 0.0 | 0.67 Comm | 0.25528 | 0.25528 | 0.25528 | 0.0 | 1.88 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.01 Other | | 0.6142 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 459748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459748 -8.155359 -8.155359 4.821898 -1.4174725 0.85471157 15.028455 -8.155359 0 459800 -8.1554768 -8.1554768 0.05774279 0.20327795 0.24879394 -0.27884352 -8.1554768 0 459900 -8.1554807 -8.1554807 -0.12879725 -0.13387963 -0.16254053 -0.089971602 -8.1554807 0 460000 -8.1554824 -8.1554824 0.00067881821 0.0045879008 0.0085791949 -0.011130641 -8.1554824 0 460100 -8.1554824 -8.1554824 0.003287964 0.018964205 0.032842932 -0.041943245 -8.1554824 0 460200 -8.1554824 -8.1554824 -0.0033676111 -0.001545412 -0.0067311022 -0.0018263191 -8.1554824 0 460300 -8.1554824 -8.1554824 -0.0001411534 -0.0028120959 0.0034065603 -0.0010179246 -8.1554824 0 460400 -8.1554824 -8.1554824 0.0023329324 0.0021478795 0.00027728912 0.0045736285 -8.1554824 0 460500 -8.1554824 -8.1554824 -8.575127e-05 -0.00020666582 5.1786848e-05 -0.00010237484 -8.1554824 0 460512 -8.1554824 -8.1554824 9.1700339e-06 6.8059487e-06 2.2627013e-05 -1.9228603e-06 -8.1554824 0 Loop time of 11.9053 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 = -8.15535904229 -8.15548237306 -8.15548237306 Force two-norm initial, final = 0.0415646 1.30131e-07 Force max component initial, final = 0.0404952 6.09838e-08 Final line search alpha, max atom move = 1 6.09838e-08 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 91.38 Neigh | 0.042295 | 0.042295 | 0.042295 | 0.0 | 0.36 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 1.52 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.18 Other | | 0.7804 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 460512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460512 -8.153831 -8.153831 3.416164 -0.99642159 0.61517702 10.629736 -8.153831 0 460600 -8.1538915 -8.1538915 -0.075055321 0.20951419 -0.29854037 -0.13613979 -8.1538915 0 460700 -8.1538933 -8.1538933 0.061795837 0.077747399 0.078781801 0.028858311 -8.1538933 0 460800 -8.1538935 -8.1538935 0.01395709 0.002672041 -0.031271249 0.070470477 -8.1538935 0 460900 -8.1538935 -8.1538935 0.012515268 0.019857718 0.032306521 -0.014618436 -8.1538935 0 461000 -8.1538935 -8.1538935 -0.0051187764 -0.010257781 -0.0018698989 -0.0032286494 -8.1538935 0 461100 -8.1538935 -8.1538935 0.0045793521 0.0068051623 0.0032715869 0.003661307 -8.1538935 0 461200 -8.1538935 -8.1538935 -0.0053535059 -0.0038762767 -0.0046653011 -0.0075189398 -8.1538935 0 461300 -8.1538935 -8.1538935 -7.9634012e-05 -0.00010741123 -4.5841912e-05 -8.564889e-05 -8.1538935 0 461400 -8.1538935 -8.1538935 -1.4399878e-07 -5.0772597e-07 9.6946742e-08 -2.1217114e-08 -8.1538935 0 461500 -8.1538935 -8.1538935 -1.5068156e-08 -2.531786e-08 1.987368e-09 -2.1873977e-08 -8.1538935 0 461501 -8.1538935 -8.1538935 1.8326857e-09 -5.0759811e-09 4.2079088e-09 6.3661295e-09 -8.1538935 0 Loop time of 15.3466 on 1 procs for 989 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 = -8.15383096586 -8.15389352543 -8.15389352543 Force two-norm initial, final = 0.029397 2.51605e-11 Force max component initial, final = 0.0286497 1.71583e-11 Final line search alpha, max atom move = 1 1.71583e-11 Iterations, force evaluations = 989 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 92.60 Neigh | 0.042159 | 0.042159 | 0.042159 | 0.0 | 0.27 Comm | 0.3108 | 0.3108 | 0.3108 | 0.0 | 2.03 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.25 Other | | 0.7442 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 461501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461501 -8.1529287 -8.1529287 2.0026604 -0.62128057 0.35236113 6.2769007 -8.1529287 0 461600 -8.1529503 -8.1529503 -0.016517005 -0.047533941 0.090808958 -0.092826033 -8.1529503 0 461700 -8.1529507 -8.1529507 0.07453445 0.019652441 0.10617822 0.097772693 -8.1529507 0 461800 -8.1529508 -8.1529508 0.0055231401 0.00040265074 -0.023554627 0.039721397 -8.1529508 0 461900 -8.1529509 -8.1529509 -0.051969482 -0.07917857 -0.025192702 -0.051537174 -8.1529509 0 462000 -8.1529509 -8.1529509 -0.00093406289 -0.00072647283 -0.001128647 -0.00094706886 -8.1529509 0 462100 -8.1529509 -8.1529509 -0.00086939551 0.00062424181 -0.0023892941 -0.00084313423 -8.1529509 0 462188 -8.1529509 -8.1529509 0.00022346055 0.00038377887 6.4929858e-05 0.00022167291 -8.1529509 0 Loop time of 10.8552 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15292865666 -8.15295092893 -8.15295092893 Force two-norm initial, final = 0.0173672 1.23138e-06 Force max component initial, final = 0.0169208 1.03468e-06 Final line search alpha, max atom move = 1 1.03468e-06 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 94.67 Neigh | 0.024423 | 0.024423 | 0.024423 | 0.0 | 0.22 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.99 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.01 Other | | 0.4446 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 462188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462188 -8.1526362 -8.1526362 0.56914533 -0.31536545 0.10413399 1.9186674 -8.1526362 0 462200 -8.1526381 -8.1526381 0.046305967 0.045504308 0.015376021 0.078037571 -8.1526381 0 462300 -8.1526385 -8.1526385 0.026610162 0.044194873 0.026160112 0.0094755008 -8.1526385 0 462400 -8.1526385 -8.1526385 0.0011880561 0.0030080088 0.0026365419 -0.0020803826 -8.1526385 0 462500 -8.1526385 -8.1526385 0.00011627279 4.2885403e-05 0.00025586667 5.0066307e-05 -8.1526385 0 462529 -8.1526385 -8.1526385 -0.00010265995 -0.0002568659 -9.3714426e-05 4.260048e-05 -8.1526385 0 Loop time of 5.37795 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15263620835 -8.15263850055 -8.15263850055 Force two-norm initial, final = 0.00536477 7.99751e-07 Force max component initial, final = 0.00517277 6.92542e-07 Final line search alpha, max atom move = 1 6.92542e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1384 | 5.1384 | 5.1384 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086021 | 0.086021 | 0.086021 | 0.0 | 1.60 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.01 Other | | 0.1527 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 462529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462529 -8.1529474 -8.1529474 -0.69806851 0.12405147 -0.10392151 -2.1143355 -8.1529474 0 462600 -8.1529498 -8.1529498 0.020533634 0.043365599 0.040740897 -0.022505593 -8.1529498 0 462700 -8.1529498 -8.1529498 0.0025863339 -0.007597784 -0.0076451291 0.023001915 -8.1529498 0 462800 -8.1529498 -8.1529498 -0.0019232779 -0.001091287 -0.0011117486 -0.0035667982 -8.1529498 0 462900 -8.1529498 -8.1529498 -2.765917e-05 -2.3762346e-06 -0.00010945947 2.8858189e-05 -8.1529498 0 463000 -8.1529498 -8.1529498 -2.0371013e-05 -2.9132108e-05 -2.3173491e-05 -8.8074387e-06 -8.1529498 0 463100 -8.1529498 -8.1529498 -5.7337236e-08 -3.6360602e-07 9.7760745e-08 9.3833565e-08 -8.1529498 0 463200 -8.1529498 -8.1529498 -7.3128197e-09 -9.0737083e-09 -1.1350063e-09 -1.1729744e-08 -8.1529498 0 463235 -8.1529498 -8.1529498 4.0215638e-11 1.1207549e-10 -1.1451096e-11 2.0022517e-11 -8.1529498 0 Loop time of 11.1701 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15294736864 -8.15294982949 -8.15294982949 Force two-norm initial, final = 0.00581979 3.71047e-12 Force max component initial, final = 0.00570048 1.02788e-12 Final line search alpha, max atom move = 0.5 5.13938e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.705 | 10.705 | 10.705 | 0.0 | 95.84 Neigh | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.19 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 1.11 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.01 Other | | 0.3167 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 463235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463235 -8.153869 -8.153869 -1.950384 0.52013652 -0.32034765 -6.0509409 -8.153869 0 463300 -8.1538896 -8.1538896 -0.31705008 -0.36712522 -0.38983104 -0.19419397 -8.1538896 0 463400 -8.1538905 -8.1538905 0.040333016 0.129767 -0.011329744 0.0025617937 -8.1538905 0 463500 -8.1538905 -8.1538905 0.014631542 0.020009758 0.018708405 0.0051764639 -8.1538905 0 463600 -8.1538905 -8.1538905 0.002375416 0.0044172919 0.0014322948 0.0012766611 -8.1538905 0 463700 -8.1538905 -8.1538905 0.00019586662 0.00085188483 -0.0001218882 -0.00014239676 -8.1538905 0 463741 -8.1538905 -8.1538905 -0.00038859504 0.00011398044 7.584591e-05 -0.0013556115 -8.1538905 0 Loop time of 8.0074 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15386904749 -8.15389051995 -8.15389051995 Force two-norm initial, final = 0.0167118 3.75676e-06 Force max component initial, final = 0.0163134 3.65473e-06 Final line search alpha, max atom move = 1 3.65473e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5973 | 7.5973 | 7.5973 | 0.0 | 94.88 Neigh | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.27 Comm | 0.080322 | 0.080322 | 0.080322 | 0.0 | 1.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.01 Other | | 0.3068 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 463741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463741 -8.1554178 -8.1554178 -3.1966314 0.86223087 -0.54746824 -9.9046569 -8.1554178 0 463800 -8.1554719 -8.1554719 -0.46289964 -0.26410122 -0.97109218 -0.15350551 -8.1554719 0 463900 -8.1554763 -8.1554763 0.11440777 0.26798119 0.061161167 0.014080964 -8.1554763 0 464000 -8.1554768 -8.1554768 0.045168228 0.041508034 -0.016729854 0.1107265 -8.1554768 0 464100 -8.1554769 -8.1554769 0.05707595 0.064364746 0.105079 0.0017841043 -8.1554769 0 464200 -8.155477 -8.155477 0.029680218 0.026992367 0.037355372 0.024692915 -8.155477 0 464300 -8.155477 -8.155477 0.00031987073 0.00033421025 -0.001380105 0.0020055069 -8.155477 0 464400 -8.155477 -8.155477 0.00092072567 0.00071311591 0.00088192502 0.0011671361 -8.155477 0 464409 -8.155477 -8.155477 -0.00023132893 0.00011070203 -0.00069012163 -0.00011456719 -8.155477 0 Loop time of 10.6279 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 = -8.15541779983 -8.15547695528 -8.15547695528 Force two-norm initial, final = 0.0273683 1.96824e-06 Force max component initial, final = 0.0267001 1.86006e-06 Final line search alpha, max atom move = 1 1.86006e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9766 | 9.9766 | 9.9766 | 0.0 | 93.87 Neigh | 0.0041411 | 0.0041411 | 0.0041411 | 0.0 | 0.04 Comm | 0.18878 | 0.18878 | 0.18878 | 0.0 | 1.78 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.4567 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 464409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464409 -8.1576135 -8.1576135 -4.3948318 1.208119 -0.74836966 -13.644245 -8.1576135 0 464500 -8.1577247 -8.1577247 -0.062422212 -0.13501924 -0.0073653516 -0.044882039 -8.1577247 0 464600 -8.1577283 -8.1577283 0.070943764 0.081907756 0.043325584 0.087597951 -8.1577283 0 464700 -8.1577283 -8.1577283 0.0019295737 0.0073429904 0.022131916 -0.023686185 -8.1577283 0 464800 -8.1577284 -8.1577284 0.012401828 0.01279873 0.0050771412 0.019329612 -8.1577284 0 464900 -8.1577284 -8.1577284 0.0099436093 0.0055598627 -0.014210265 0.03848123 -8.1577284 0 465000 -8.1577284 -8.1577284 -0.00021617514 -0.00060300055 -0.0027894024 0.0027438775 -8.1577284 0 465100 -8.1577284 -8.1577284 -0.00092316935 -0.0010387265 -0.0023388375 0.00060805599 -8.1577284 0 465134 -8.1577284 -8.1577284 0.00015561182 1.2588576e-06 0.0004301937 3.5382909e-05 -8.1577284 0 Loop time of 11.5406 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 = -8.15761349471 -8.1577283718 -8.1577283718 Force two-norm initial, final = 0.0377096 1.29389e-06 Force max component initial, final = 0.0367743 1.1592e-06 Final line search alpha, max atom move = 1 1.1592e-06 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 92.53 Neigh | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.23 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 1.13 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.038338 | 0.038338 | 0.038338 | 0.0 | 0.33 Other | | 0.667 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 465134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465134 -8.1604751 -8.1604751 -5.567721 1.4948371 -0.94295318 -17.255047 -8.1604751 0 465200 -8.1606552 -8.1606552 -0.35641929 -0.086376244 -0.9690578 -0.013823825 -8.1606552 0 465300 -8.1606614 -8.1606614 0.28485794 0.49908868 0.31133946 0.044145693 -8.1606614 0 465400 -8.1606622 -8.1606622 -0.13971867 -0.16038842 -0.17348363 -0.08528397 -8.1606622 0 465500 -8.1606627 -8.1606627 0.020215042 -0.2831655 0.061772962 0.28203766 -8.1606627 0 465600 -8.1606628 -8.1606628 -0.0035447421 0.0033158735 -0.0096686198 -0.00428148 -8.1606628 0 465700 -8.1606628 -8.1606628 -0.0048035221 0.0014674755 -0.0098392214 -0.0060388204 -8.1606628 0 465800 -8.1606628 -8.1606628 -0.0028268375 -0.0014788814 -0.004633813 -0.0023678182 -8.1606628 0 465900 -8.1606628 -8.1606628 -0.00068283724 -0.0011313907 -0.00013803943 -0.00077908161 -8.1606628 0 466000 -8.1606628 -8.1606628 0.00039603856 -0.00023073164 0.00074957277 0.00066927454 -8.1606628 0 466100 -8.1606628 -8.1606628 -0.00035953903 -0.00048845243 0.00036762249 -0.00095778716 -8.1606628 0 466191 -8.1606628 -8.1606628 -1.91814e-06 -1.8558286e-06 -2.6926221e-06 -1.2059694e-06 -8.1606628 0 Loop time of 16.8461 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16047505178 -8.16066278689 -8.16066278689 Force two-norm initial, final = 0.047684 2.49172e-07 Force max component initial, final = 0.0464946 5.73134e-08 Final line search alpha, max atom move = 0.5 2.86567e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.773 | 15.773 | 15.773 | 0.0 | 93.63 Neigh | 0.030256 | 0.030256 | 0.030256 | 0.0 | 0.18 Comm | 0.20825 | 0.20825 | 0.20825 | 0.0 | 1.24 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.01861 | 0.01861 | 0.01861 | 0.0 | 0.11 Other | | 0.8159 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 466191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466191 -8.1640118 -8.1640118 -6.7251553 1.6366654 -1.1394324 -20.672699 -8.1640118 0 466200 -8.164219 -8.164219 -7.8109175 -0.13292124 -7.0920176 -16.207814 -8.164219 0 466300 -8.1642867 -8.1642867 0.1457644 0.32888899 0.050807093 0.057597127 -8.1642867 0 466400 -8.1642869 -8.1642869 -0.019735265 -0.028777264 -0.017730822 -0.012697709 -8.1642869 0 466500 -8.1642869 -8.1642869 -0.0042473673 -0.019301604 0.012176421 -0.0056169194 -8.1642869 0 466600 -8.1642869 -8.1642869 0.00034334591 0.00050507791 0.00032283918 0.00020212066 -8.1642869 0 466700 -8.1642869 -8.1642869 3.393119e-05 4.2856815e-05 -9.2302179e-07 5.9859777e-05 -8.1642869 0 466800 -8.1642869 -8.1642869 1.1222435e-06 4.3966893e-07 1.6935897e-06 1.2334719e-06 -8.1642869 0 466875 -8.1642869 -8.1642869 -1.3401931e-08 -2.401657e-07 3.3206606e-07 -1.3210615e-07 -8.1642869 0 Loop time of 10.8724 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 = -8.16401179028 -8.1642869234 -8.1642869234 Force two-norm initial, final = 0.0570992 1.16812e-09 Force max component initial, final = 0.0556861 8.94185e-10 Final line search alpha, max atom move = 1 8.94185e-10 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 94.84 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 1.15 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 1.14 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.01 Other | | 0.31 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466875 -8.168206 -8.168206 -7.77561 1.7002187 -1.306486 -23.720563 -8.168206 0 466900 -8.1685488 -8.1685488 -1.6663417 -1.0662561 -3.4649405 -0.46782852 -8.1685488 0 467000 -8.1685693 -8.1685693 -0.24164379 -0.056898371 -0.95848847 0.29045548 -8.1685693 0 467100 -8.1685726 -8.1685726 0.28061468 0.53108849 -0.060967621 0.37172318 -8.1685726 0 467200 -8.1685743 -8.1685743 0.15131962 -0.041491321 0.24070618 0.25474402 -8.1685743 0 467300 -8.1685757 -8.1685757 0.11640153 0.062687885 0.086339758 0.20017693 -8.1685757 0 467400 -8.1685757 -8.1685757 0.0019862133 0.0074620745 0.0047548435 -0.0062582781 -8.1685757 0 467500 -8.1685757 -8.1685757 -0.0012915878 -0.0014523941 -0.0011840188 -0.0012383506 -8.1685757 0 467600 -8.1685757 -8.1685757 2.7218043e-05 0.0010750482 -0.0010920615 9.8667412e-05 -8.1685757 0 467700 -8.1685757 -8.1685757 2.1897427e-05 0.00050759574 0.00030124141 -0.00074314487 -8.1685757 0 467729 -8.1685757 -8.1685757 -6.7268341e-07 -8.0712334e-06 -1.6809245e-05 2.2862428e-05 -8.1685757 0 Loop time of 13.602 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 = -8.16820597993 -8.16857573618 -8.16857573618 Force two-norm initial, final = 0.0654856 7.96215e-08 Force max component initial, final = 0.0638721 6.15625e-08 Final line search alpha, max atom move = 1 6.15625e-08 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.823 | 12.823 | 12.823 | 0.0 | 94.27 Neigh | 0.063407 | 0.063407 | 0.063407 | 0.0 | 0.47 Comm | 0.22491 | 0.22491 | 0.22491 | 0.0 | 1.65 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.01 Other | | 0.4883 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 467729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467729 -8.1729884 -8.1729884 -8.6267763 1.6722826 -1.4232348 -26.129377 -8.1729884 0 467800 -8.1734382 -8.1734382 0.15205459 -0.18001903 0.17346429 0.46271852 -8.1734382 0 467900 -8.1734451 -8.1734451 0.017682124 0.02310437 -0.035263449 0.065205453 -8.1734451 0 468000 -8.1734453 -8.1734453 -0.083596323 -0.038563361 -0.10350507 -0.10872053 -8.1734453 0 468100 -8.1734455 -8.1734455 0.068208299 0.062981094 0.057217373 0.08442643 -8.1734455 0 468200 -8.1734455 -8.1734455 0.00052878839 0.00020434162 0.00037738944 0.0010046341 -8.1734455 0 468300 -8.1734455 -8.1734455 2.5656099e-05 -1.0396687e-05 2.4012843e-05 6.3352141e-05 -8.1734455 0 468400 -8.1734455 -8.1734455 8.2696348e-08 6.5527244e-08 5.3860551e-08 1.2870125e-07 -8.1734455 0 468439 -8.1734455 -8.1734455 -7.1772255e-11 5.6068327e-11 -2.7714019e-10 5.7551007e-12 -8.1734455 0 Loop time of 11.3937 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17298837398 -8.17344549071 -8.17344549071 Force two-norm initial, final = 0.0721014 2.83745e-11 Force max component initial, final = 0.0703281 6.84363e-12 Final line search alpha, max atom move = 0.5 3.42182e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 93.38 Neigh | 0.036505 | 0.036505 | 0.036505 | 0.0 | 0.32 Comm | 0.18319 | 0.18319 | 0.18319 | 0.0 | 1.61 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.01 Other | | 0.5333 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 30 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 : 468439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468439 -8.1781896 -8.1781896 -9.1875618 1.4525318 -1.4934003 -27.521817 -8.1781896 0 468500 -8.1786951 -8.1786951 0.16828081 0.17972954 0.14913118 0.1759817 -8.1786951 0 468600 -8.1787033 -8.1787033 -0.10948128 -0.23198238 0.08095472 -0.17741617 -8.1787033 0 468700 -8.1787036 -8.1787036 -0.031000607 -0.0044486983 0.0056872777 -0.094240401 -8.1787036 0 468800 -8.1787039 -8.1787039 0.0014377033 0.0074477394 0.0076801395 -0.010814769 -8.1787039 0 468900 -8.178704 -8.178704 0.00039494847 -0.0034586335 0.011355605 -0.0067121264 -8.178704 0 469000 -8.178704 -8.178704 0.0010028026 0.0023043273 -0.0022924517 0.0029965321 -8.178704 0 469049 -8.178704 -8.178704 2.6956923e-06 -0.00030229732 0.00038326523 -7.2880835e-05 -8.178704 0 Loop time of 9.79845 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17818959964 -8.17870395361 -8.17870395361 Force two-norm initial, final = 0.0758938 2.64401e-06 Force max component initial, final = 0.0740414 1.03066e-06 Final line search alpha, max atom move = 1 1.03066e-06 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2502 | 9.2502 | 9.2502 | 0.0 | 94.40 Neigh | 0.093766 | 0.093766 | 0.093766 | 0.0 | 0.96 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 1.29 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.3268 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 469049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469049 -8.1834776 -8.1834776 -9.1217893 1.0394305 -1.3804209 -27.024378 -8.1834776 0 469100 -8.1839516 -8.1839516 -1.0981 -0.92892799 -1.5226534 -0.84271858 -8.1839516 0 469200 -8.1839778 -8.1839778 -0.012480503 -0.13039919 0.023774471 0.06918321 -8.1839778 0 469300 -8.1839786 -8.1839786 0.14831959 0.099176936 0.1524062 0.19337562 -8.1839786 0 469400 -8.1839788 -8.1839788 -0.02759769 -0.023783332 -0.030205758 -0.028803979 -8.1839788 0 469500 -8.1839789 -8.1839789 -0.00024444779 -0.0066556874 -0.0086034281 0.014525772 -8.1839789 0 469600 -8.1839789 -8.1839789 3.4154565e-05 0.0014211943 -0.00024613109 -0.0010725996 -8.1839789 0 469700 -8.1839789 -8.1839789 0.00015811399 2.482325e-05 0.00031555031 0.0001339684 -8.1839789 0 469755 -8.1839789 -8.1839789 2.7353835e-09 -1.1302285e-08 6.6243814e-08 -4.6735379e-08 -8.1839789 0 Loop time of 11.3794 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18347762281 -8.18397886485 -8.18397886485 Force two-norm initial, final = 0.0744718 6.42988e-09 Force max component initial, final = 0.0726682 1.35192e-09 Final line search alpha, max atom move = 0.5 6.75959e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 93.45 Neigh | 0.084149 | 0.084149 | 0.084149 | 0.0 | 0.74 Comm | 0.2896 | 0.2896 | 0.2896 | 0.0 | 2.54 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.01 Other | | 0.3702 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 469755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469755 -8.1882735 -8.1882735 -8.1568808 0.30351961 -1.0071418 -23.76702 -8.1882735 0 469800 -8.1886499 -8.1886499 -0.28565909 -0.25262807 -0.17350938 -0.4308398 -8.1886499 0 469900 -8.1886613 -8.1886613 -0.017344468 0.043276428 -0.11014915 0.014839313 -8.1886613 0 470000 -8.1886616 -8.1886616 -0.018371231 -0.00085112812 -0.061958512 0.0076959472 -8.1886616 0 470100 -8.1886617 -8.1886617 -0.0045026412 0.023062281 -0.040202686 0.0036324814 -8.1886617 0 470200 -8.1886617 -8.1886617 0.017397748 0.039835284 0.037577183 -0.025219224 -8.1886617 0 470300 -8.1886617 -8.1886617 -0.00040536376 -0.0004608412 -3.9826933e-05 -0.00071542315 -8.1886617 0 470393 -8.1886617 -8.1886617 5.1068528e-05 -0.0004710608 4.2239331e-05 0.00058202706 -8.1886617 0 Loop time of 10.2302 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 = -8.18827352747 -8.1886617454 -8.1886617454 Force two-norm initial, final = 0.06544 2.14902e-06 Force max component initial, final = 0.0638799 1.56446e-06 Final line search alpha, max atom move = 1 1.56446e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5293 | 9.5293 | 9.5293 | 0.0 | 93.15 Neigh | 0.090119 | 0.090119 | 0.090119 | 0.0 | 0.88 Comm | 0.20867 | 0.20867 | 0.20867 | 0.0 | 2.04 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.01 Other | | 0.4006 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 470393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470393 -8.1917745 -8.1917745 -5.8570169 -0.46018195 -0.24585093 -16.865018 -8.1917745 0 470400 -8.191905 -8.191905 -0.95045274 -1.1616595 -1.1752006 -0.5144982 -8.191905 0 470500 -8.1919628 -8.1919628 -0.14937413 -0.40956519 0.16711466 -0.20567187 -8.1919628 0 470600 -8.1919649 -8.1919649 -0.065405179 -0.12154311 0.028524529 -0.10319696 -8.1919649 0 470700 -8.1919659 -8.1919659 -0.069583423 0.0063102105 0.0019026713 -0.21696315 -8.1919659 0 470800 -8.1919671 -8.1919671 0.022153387 0.045766034 -0.013555179 0.034249307 -8.1919671 0 470900 -8.1919671 -8.1919671 0.014954829 -0.0075753079 0.024760406 0.02767939 -8.1919671 0 471000 -8.1919671 -8.1919671 0.0038184981 0.0063982103 0.0023731092 0.0026841748 -8.1919671 0 471100 -8.1919671 -8.1919671 -0.0039763815 -0.0039724812 -0.0040017732 -0.0039548901 -8.1919671 0 471200 -8.1919671 -8.1919671 6.6346376e-05 -0.0001834751 0.00019791416 0.00018460006 -8.1919671 0 471300 -8.1919671 -8.1919671 0.00012010819 -1.079258e-06 0.00024442016 0.00011698366 -8.1919671 0 471400 -8.1919671 -8.1919671 -2.2271152e-05 -1.0971089e-07 -1.3470427e-06 -6.5356702e-05 -8.1919671 0 471450 -8.1919671 -8.1919671 -2.0931221e-08 7.7203918e-09 -8.1764492e-08 1.1250436e-08 -8.1919671 0 Loop time of 16.8827 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19177445315 -8.19196713985 -8.19196713985 Force two-norm initial, final = 0.0464242 4.18823e-08 Force max component initial, final = 0.0453114 1.00263e-08 Final line search alpha, max atom move = 0.5 5.01313e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.883 | 15.883 | 15.883 | 0.0 | 94.08 Neigh | 0.091456 | 0.091456 | 0.091456 | 0.0 | 0.54 Comm | 0.16346 | 0.16346 | 0.16346 | 0.0 | 0.97 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0022781 | 0.0022781 | 0.0022781 | 0.0 | 0.01 Other | | 0.7419 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 471450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471450 -8.193172 -8.193172 -2.269286 -1.2685448 0.84642699 -6.3857401 -8.193172 0 471500 -8.1931983 -8.1931983 -0.064316882 -0.10579985 0.49882935 -0.58598014 -8.1931983 0 471600 -8.1931988 -8.1931988 0.003827294 0.0018600366 0.0020384336 0.0075834117 -8.1931988 0 471700 -8.1931988 -8.1931988 0.0029574614 0.0028901654 0.0058482039 0.00013401488 -8.1931988 0 471800 -8.1931988 -8.1931988 0.00031178144 0.00077105492 -8.6780433e-05 0.00025106983 -8.1931988 0 471808 -8.1931988 -8.1931988 -3.1556658e-08 7.203647e-06 -5.3315923e-06 -1.9667247e-06 -8.1931988 0 Loop time of 5.69649 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19317195845 -8.19319882293 -8.19319882293 Force two-norm initial, final = 0.0180482 1.47194e-07 Force max component initial, final = 0.0171521 4.37384e-08 Final line search alpha, max atom move = 0.5 2.18692e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2988 | 5.2988 | 5.2988 | 0.0 | 93.02 Neigh | 0.023151 | 0.023151 | 0.023151 | 0.0 | 0.41 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 2.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.01 Other | | 0.2456 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 471808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471808 -8.1921099 -8.1921099 1.9887715 -2.0005443 2.0579211 5.9089376 -8.1921099 0 471900 -8.1921311 -8.1921311 0.048938543 0.054176765 0.23749536 -0.1448565 -8.1921311 0 472000 -8.1921317 -8.1921317 -0.00091143774 -0.030194921 0.074080064 -0.046619457 -8.1921317 0 472100 -8.1921317 -8.1921317 -0.049918091 -0.036970491 -0.072773978 -0.040009804 -8.1921317 0 472200 -8.1921317 -8.1921317 -0.021492221 -0.015796896 -0.029364103 -0.019315663 -8.1921317 0 472300 -8.1921317 -8.1921317 -0.005182533 -0.0017043464 -0.0034441333 -0.010399119 -8.1921317 0 472400 -8.1921317 -8.1921317 -1.0396832e-05 -0.0003608867 -0.00015470944 0.00048440564 -8.1921317 0 472500 -8.1921317 -8.1921317 4.7357561e-05 0.00011196897 3.0548343e-05 -4.4462891e-07 -8.1921317 0 472514 -8.1921317 -8.1921317 -4.2012608e-08 -7.6368644e-07 -6.1215523e-08 6.9886413e-07 -8.1921317 0 Loop time of 11.2243 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19210985852 -8.19213171851 -8.19213171851 Force two-norm initial, final = 0.017986 4.93135e-08 Force max component initial, final = 0.0158699 1.02752e-08 Final line search alpha, max atom move = 0.5 5.13759e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 94.35 Neigh | 0.023159 | 0.023159 | 0.023159 | 0.0 | 0.21 Comm | 0.13714 | 0.13714 | 0.13714 | 0.0 | 1.22 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.01 Other | | 0.4717 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 472514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472514 -8.1889918 -8.1889918 5.7250887 -2.7075985 3.0425682 16.840296 -8.1889918 0 472600 -8.189154 -8.189154 0.53279193 0.56122303 0.48762375 0.54952903 -8.189154 0 472700 -8.1891582 -8.1891582 0.044319757 0.018808742 0.029325735 0.084824792 -8.1891582 0 472800 -8.1891594 -8.1891594 0.056835158 -0.1092249 0.10067048 0.17905989 -8.1891594 0 472900 -8.1891601 -8.1891601 0.08083285 0.0086352262 -0.032825731 0.26668905 -8.1891601 0 473000 -8.1891602 -8.1891602 -0.00013853152 -0.0021693665 -0.0026025451 0.004356317 -8.1891602 0 473100 -8.1891602 -8.1891602 -1.5007611e-05 -2.0301413e-05 -3.5265626e-05 1.0544206e-05 -8.1891602 0 473200 -8.1891602 -8.1891602 -1.4100516e-06 -1.0703981e-06 -9.990832e-07 -2.1606736e-06 -8.1891602 0 473207 -8.1891602 -8.1891602 -1.3508546e-06 -1.8817177e-06 -1.1866166e-06 -9.842296e-07 -8.1891602 0 Loop time of 11.0441 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1889917962 -8.18916017185 -8.18916017185 Force two-norm initial, final = 0.0476093 7.26846e-09 Force max component initial, final = 0.0452323 5.05613e-09 Final line search alpha, max atom move = 1 5.05613e-09 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 93.01 Neigh | 0.040893 | 0.040893 | 0.040893 | 0.0 | 0.37 Comm | 0.20192 | 0.20192 | 0.20192 | 0.0 | 1.83 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.20 Other | | 0.5073 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 473207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473207 -8.1847067 -8.1847067 8.2051267 -3.1239059 3.5731372 24.166149 -8.1847067 0 473300 -8.185035 -8.185035 0.35445872 0.31201682 0.42161489 0.32974445 -8.185035 0 473400 -8.1850384 -8.1850384 0.050060252 0.021782928 0.023815319 0.10458251 -8.1850384 0 473500 -8.1850385 -8.1850385 0.035484647 0.0066464305 0.0080664484 0.091741063 -8.1850385 0 473600 -8.1850385 -8.1850385 0.0077299709 0.010492299 0.010070359 0.0026272551 -8.1850385 0 473700 -8.1850385 -8.1850385 -0.00046140563 -0.0027068563 0.0052803113 -0.0039576718 -8.1850385 0 473800 -8.1850385 -8.1850385 -0.0027833922 -0.0032966456 -0.0020285619 -0.003024969 -8.1850385 0 473900 -8.1850385 -8.1850385 1.7428373e-06 -2.4951466e-05 -3.6692791e-05 6.6872769e-05 -8.1850385 0 473913 -8.1850385 -8.1850385 -2.4912263e-08 -1.1288961e-08 -2.823079e-08 -3.5217038e-08 -8.1850385 0 Loop time of 11.2783 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18470665597 -8.18503850777 -8.18503850777 Force two-norm initial, final = 0.0676986 9.84326e-09 Force max component initial, final = 0.0649244 2.67326e-09 Final line search alpha, max atom move = 0.5 1.33663e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 93.53 Neigh | 0.065428 | 0.065428 | 0.065428 | 0.0 | 0.58 Comm | 0.22711 | 0.22711 | 0.22711 | 0.0 | 2.01 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.01 Other | | 0.435 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 473913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473913 -8.1800859 -8.1800859 9.2719847 -3.1994233 3.6481842 27.367193 -8.1800859 0 474000 -8.1804868 -8.1804868 0.11268507 0.21382026 -0.41755633 0.54179127 -8.1804868 0 474100 -8.1804961 -8.1804961 0.41234745 0.14511638 0.1446679 0.94725807 -8.1804961 0 474200 -8.1804977 -8.1804977 -0.032406962 -0.039293867 0.20202001 -0.25994703 -8.1804977 0 474300 -8.1804991 -8.1804991 -0.082294558 -0.1352966 0.017205048 -0.12879212 -8.1804991 0 474400 -8.1804991 -8.1804991 0.0045162237 -0.00038159868 0.0090775055 0.0048527643 -8.1804991 0 474500 -8.1804991 -8.1804991 -0.010614919 -0.011350627 -0.012174686 -0.0083194435 -8.1804991 0 474600 -8.1804991 -8.1804991 0.0001604624 0.00052781448 -0.00061392377 0.00056749648 -8.1804991 0 474700 -8.1804991 -8.1804991 -9.3223972e-05 -5.512786e-05 -4.0411032e-05 -0.00018413302 -8.1804991 0 474800 -8.1804991 -8.1804991 2.4877005e-06 8.8961005e-05 7.4318826e-05 -0.00015581673 -8.1804991 0 474900 -8.1804991 -8.1804991 4.5391688e-05 4.9572022e-05 5.3956862e-05 3.2646178e-05 -8.1804991 0 474905 -8.1804991 -8.1804991 2.17967e-06 -4.0265925e-05 -3.132198e-05 7.8126915e-05 -8.1804991 0 Loop time of 15.8159 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 = -8.18008588165 -8.18049914942 -8.18049914942 Force two-norm initial, final = 0.0764026 2.54026e-07 Force max component initial, final = 0.0735491 2.09953e-07 Final line search alpha, max atom move = 1 2.09953e-07 Iterations, force evaluations = 992 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.875 | 14.875 | 14.875 | 0.0 | 94.05 Neigh | 0.048938 | 0.048938 | 0.048938 | 0.0 | 0.31 Comm | 0.21378 | 0.21378 | 0.21378 | 0.0 | 1.35 Output | 0.016633 | 0.016633 | 0.016633 | 0.0 | 0.11 Modify | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 0.01 Other | | 0.6596 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 474905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474905 -8.175668 -8.175668 9.1777776 -3.0929697 3.3928391 27.233463 -8.175668 0 475000 -8.1760708 -8.1760708 -0.69874296 -1.1470666 0.13008798 -1.0792503 -8.1760708 0 475100 -8.1760713 -8.1760713 -0.0076100772 -0.023875183 0.001824082 -0.00077913091 -8.1760713 0 475200 -8.1760713 -8.1760713 -0.0062101066 -0.0098022156 0.0073078862 -0.01613599 -8.1760713 0 475284 -8.1760713 -8.1760713 0.00074512946 0.00099633335 0.00042479843 0.00081425659 -8.1760713 0 Loop time of 6.0789 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17566803257 -8.17607132736 -8.17607132736 Force two-norm initial, final = 0.0759124 4.46728e-06 Force max component initial, final = 0.0732183 2.68003e-06 Final line search alpha, max atom move = 1 2.68003e-06 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.798 | 5.798 | 5.798 | 0.0 | 95.38 Neigh | 0.050303 | 0.050303 | 0.050303 | 0.0 | 0.83 Comm | 0.035459 | 0.035459 | 0.035459 | 0.0 | 0.58 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.01 Other | | 0.1942 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 475284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475284 -8.1717391 -8.1717391 8.315695 -2.8913853 2.916242 24.922228 -8.1717391 0 475300 -8.1720241 -8.1720241 -1.632144 3.6913107 -4.8744343 -3.7133083 -8.1720241 0 475400 -8.1720746 -8.1720746 0.57792377 0.67909311 0.50549655 0.54918167 -8.1720746 0 475500 -8.1720754 -8.1720754 -0.031327804 -0.11576201 0.0088328047 0.012945793 -8.1720754 0 475600 -8.1720755 -8.1720755 -0.026575058 -0.0032897505 -0.0080433528 -0.06839207 -8.1720755 0 475700 -8.1720755 -8.1720755 0.033784202 -0.00027526872 0.034327933 0.067299942 -8.1720755 0 475800 -8.1720756 -8.1720756 0.0074931465 0.011523964 0.0052137272 0.0057417482 -8.1720756 0 475900 -8.1720756 -8.1720756 0.0085763632 0.0088219357 0.021702009 -0.0047948551 -8.1720756 0 476000 -8.1720756 -8.1720756 0.0020262016 -0.0042550391 -0.0005187398 0.010852384 -8.1720756 0 476100 -8.1720756 -8.1720756 0.00065626546 0.0018551152 0.0012537767 -0.0011400955 -8.1720756 0 476200 -8.1720756 -8.1720756 -0.00022241511 -0.00027311087 -0.00020332477 -0.00019080969 -8.1720756 0 476300 -8.1720756 -8.1720756 1.3839257e-06 2.0081905e-07 -1.6246433e-06 5.5756015e-06 -8.1720756 0 476346 -8.1720756 -8.1720756 -2.2313792e-09 -3.1927704e-07 2.3521088e-07 7.7372022e-08 -8.1720756 0 Loop time of 16.9988 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17173911184 -8.17207555593 -8.17207555593 Force two-norm initial, final = 0.0694208 1.43572e-09 Force max component initial, final = 0.0670311 8.5912e-10 Final line search alpha, max atom move = 0.5 4.2956e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.936 | 15.936 | 15.936 | 0.0 | 93.75 Neigh | 0.099822 | 0.099822 | 0.099822 | 0.0 | 0.59 Comm | 0.31942 | 0.31942 | 0.31942 | 0.0 | 1.88 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0022662 | 0.0022662 | 0.0022662 | 0.0 | 0.01 Other | | 0.6412 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 476346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476346 -8.1684286 -8.1684286 7.0966383 -2.4985069 2.404196 21.384226 -8.1684286 0 476400 -8.1686708 -8.1686708 0.16983698 0.17662922 0.19558654 0.13729517 -8.1686708 0 476500 -8.1686774 -8.1686774 -0.0060426744 0.15491392 -0.17882763 0.0057856883 -8.1686774 0 476600 -8.1686775 -8.1686775 0.00090799317 0.00055233976 0.0023331737 -0.00016153399 -8.1686775 0 476700 -8.1686775 -8.1686775 -2.7928854e-07 -3.2839331e-06 4.1419287e-06 -1.6958612e-06 -8.1686775 0 476748 -8.1686775 -8.1686775 -1.4531781e-05 -6.1024005e-06 2.7183661e-05 -6.4676605e-05 -8.1686775 0 Loop time of 6.44199 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16842864882 -8.16867746689 -8.16867746689 Force two-norm initial, final = 0.0595399 2.77898e-07 Force max component initial, final = 0.0575368 1.74017e-07 Final line search alpha, max atom move = 0.5 8.70085e-08 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.936 | 5.936 | 5.936 | 0.0 | 92.15 Neigh | 0.091551 | 0.091551 | 0.091551 | 0.0 | 1.42 Comm | 0.093509 | 0.093509 | 0.093509 | 0.0 | 1.45 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.01 Other | | 0.3199 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 476748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476748 -8.1657811 -8.1657811 5.6477947 -2.0905384 1.870312 17.16361 -8.1657811 0 476800 -8.1659402 -8.1659402 0.88222666 2.1264324 -0.11099312 0.63124069 -8.1659402 0 476900 -8.1659441 -8.1659441 0.0073498863 0.0072644558 -0.0040992681 0.018884471 -8.1659441 0 477000 -8.1659442 -8.1659442 0.013648735 0.022254799 0.021619657 -0.0029282532 -8.1659442 0 477100 -8.1659442 -8.1659442 1.7504433e-05 3.8419962e-06 1.4123013e-05 3.454829e-05 -8.1659442 0 477103 -8.1659442 -8.1659442 -3.9490662e-07 -7.7027696e-07 -2.9462523e-07 -1.1981767e-07 -8.1659442 0 Loop time of 5.72123 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16578112896 -8.16594415567 -8.16594415567 Force two-norm initial, final = 0.0478061 1.12768e-07 Force max component initial, final = 0.046196 2.50205e-08 Final line search alpha, max atom move = 0.5 1.25102e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3985 | 5.3985 | 5.3985 | 0.0 | 94.36 Neigh | 0.030205 | 0.030205 | 0.030205 | 0.0 | 0.53 Comm | 0.09164 | 0.09164 | 0.09164 | 0.0 | 1.60 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.2 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 477103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477103 -8.1638091 -8.1638091 4.1979594 -1.5903882 1.3658604 12.818406 -8.1638091 0 477200 -8.1639009 -8.1639009 0.15093415 0.33239576 -0.087990264 0.20839695 -8.1639009 0 477300 -8.1639014 -8.1639014 -0.0021475738 -0.012124096 0.009367719 -0.0036863448 -8.1639014 0 477400 -8.1639014 -8.1639014 -0.0029261024 0.0030786075 -0.010881344 -0.00097557046 -8.1639014 0 477500 -8.1639014 -8.1639014 0.0027207996 0.0023989006 0.0020119254 0.0037515728 -8.1639014 0 477600 -8.1639014 -8.1639014 0.0017954248 0.00086179253 0.0014509947 0.0030734872 -8.1639014 0 477700 -8.1639014 -8.1639014 0.0008214381 0.00034599365 0.00022465648 0.0018936642 -8.1639014 0 477800 -8.1639014 -8.1639014 0.00024478011 2.7874686e-05 -1.2459822e-05 0.00071892548 -8.1639014 0 477837 -8.1639014 -8.1639014 9.711379e-08 1.800521e-07 -9.9516671e-06 1.0062956e-05 -8.1639014 0 Loop time of 11.6804 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16380905848 -8.16390142895 -8.16390142895 Force two-norm initial, final = 0.0357067 1.18845e-07 Force max component initial, final = 0.0345102 2.70917e-08 Final line search alpha, max atom move = 0.5 1.35459e-08 Iterations, force evaluations = 734 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 93.87 Neigh | 0.027392 | 0.027392 | 0.027392 | 0.0 | 0.23 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 1.08 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.01 Other | | 0.561 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 477837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477837 -8.1625082 -8.1625082 2.7424996 -1.0977443 0.8636677 8.4615753 -8.1625082 0 477900 -8.1625482 -8.1625482 0.37615063 0.33422673 0.51599426 0.27823091 -8.1625482 0 478000 -8.1625489 -8.1625489 0.078945037 0.0090376428 0.074317329 0.15348014 -8.1625489 0 478100 -8.162549 -8.162549 0.043536276 -0.005786302 -0.02113651 0.15753164 -8.162549 0 478200 -8.1625491 -8.1625491 0.076338351 0.011897157 0.076018168 0.14109973 -8.1625491 0 478300 -8.1625491 -8.1625491 0.0098012989 0.0025659702 0.0067363587 0.020101568 -8.1625491 0 478400 -8.1625491 -8.1625491 0.0006172885 0.00025472719 -0.00022814576 0.0018252841 -8.1625491 0 478500 -8.1625491 -8.1625491 0.00063901943 0.00023177435 -0.0023720913 0.0040573752 -8.1625491 0 478529 -8.1625491 -8.1625491 -0.00051579279 0.00014563827 -4.8468918e-05 -0.0016445477 -8.1625491 0 Loop time of 11.0321 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 = -8.16250823504 -8.16254914902 -8.16254914902 Force two-norm initial, final = 0.0235767 4.59622e-06 Force max component initial, final = 0.0227853 4.42842e-06 Final line search alpha, max atom move = 1 4.42842e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 94.83 Neigh | 0.027109 | 0.027109 | 0.027109 | 0.0 | 0.25 Comm | 0.087847 | 0.087847 | 0.087847 | 0.0 | 0.80 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.01 Other | | 0.454 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 478529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478529 -8.1618713 -8.1618713 1.3512589 -0.54349418 0.42271646 4.1745545 -8.1618713 0 478600 -8.1618812 -8.1618812 -0.02816206 0.015124359 -0.025424556 -0.074185982 -8.1618812 0 478700 -8.1618815 -8.1618815 0.0012868797 0.0034080719 -0.0094605867 0.0099131538 -8.1618815 0 478800 -8.1618815 -8.1618815 0.0047644358 -2.1040446e-05 0.0094356534 0.0048786945 -8.1618815 0 478900 -8.1618815 -8.1618815 0.0057449439 0.0033894644 0.0080981581 0.0057472092 -8.1618815 0 479000 -8.1618815 -8.1618815 -0.00041943768 -0.0013479754 0.0015832763 -0.0014936139 -8.1618815 0 479100 -8.1618815 -8.1618815 -0.00097028764 -0.0033091275 0.00012420464 0.00027405993 -8.1618815 0 479200 -8.1618815 -8.1618815 0.00070364548 0.00028227501 0.0008129599 0.0010157015 -8.1618815 0 479269 -8.1618815 -8.1618815 -3.4702853e-05 -0.00013759907 0.0001222514 -8.8760894e-05 -8.1618815 0 Loop time of 11.7439 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16187128493 -8.16188146558 -8.16188146558 Force two-norm initial, final = 0.0116333 5.60239e-07 Force max component initial, final = 0.0112428 3.70607e-07 Final line search alpha, max atom move = 1 3.70607e-07 Iterations, force evaluations = 740 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 93.86 Neigh | 0.023107 | 0.023107 | 0.023107 | 0.0 | 0.20 Comm | 0.16281 | 0.16281 | 0.16281 | 0.0 | 1.39 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.01 Other | | 0.5329 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 479269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479269 -8.1618943 -8.1618943 -0.029946003 -0.030069649 0.00012673958 -0.0598951 -8.1618943 0 479300 -8.1618943 -8.1618943 0.0005340227 -0.0021014822 0.0058455303 -0.0021419801 -8.1618943 0 479400 -8.1618943 -8.1618943 4.0283843e-05 -3.9060713e-05 0.00035593801 -0.00019602577 -8.1618943 0 479500 -8.1618943 -8.1618943 3.2545281e-06 3.5519856e-06 1.7186314e-05 -1.0974715e-05 -8.1618943 0 479600 -8.1618943 -8.1618943 4.0585163e-07 2.5317167e-07 1.1354847e-06 -1.7110146e-07 -8.1618943 0 479622 -8.1618943 -8.1618943 6.7126937e-08 7.3975953e-08 7.4076382e-08 5.3328477e-08 -8.1618943 0 Loop time of 5.5707 on 1 procs for 353 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 = -8.16189429521 -8.16189429603 -8.16189429603 Force two-norm initial, final = 0.000180913 4.55789e-10 Force max component initial, final = 0.000161319 1.99514e-10 Final line search alpha, max atom move = 0.5 9.97572e-11 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0675 | 5.0675 | 5.0675 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17264 | 0.17264 | 0.17264 | 0.0 | 3.10 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.3296 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 479622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479622 -8.1625735 -8.1625735 -1.4027342 0.42974583 -0.41009794 -4.2278505 -8.1625735 0 479700 -8.1625837 -8.1625837 -0.005429776 0.011516779 -0.037303509 0.0094974023 -8.1625837 0 479800 -8.1625838 -8.1625838 0.00034102535 0.00023777684 -0.00061966776 0.001404967 -8.1625838 0 479900 -8.1625838 -8.1625838 1.7138451e-05 7.3620351e-06 1.2034106e-05 3.2019213e-05 -8.1625838 0 480000 -8.1625838 -8.1625838 -4.8127605e-06 -2.776798e-06 -6.9874055e-06 -4.6740779e-06 -8.1625838 0 480065 -8.1625838 -8.1625838 -1.1905325e-05 -1.2515749e-05 -6.6173554e-06 -1.6582871e-05 -8.1625838 0 Loop time of 6.99369 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 = -8.16257347434 -8.16258378393 -8.16258378393 Force two-norm initial, final = 0.0117234 5.87758e-08 Force max component initial, final = 0.0113871 4.46637e-08 Final line search alpha, max atom move = 1 4.46637e-08 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6104 | 6.6104 | 6.6104 | 0.0 | 94.52 Neigh | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.02 Comm | 0.09852 | 0.09852 | 0.09852 | 0.0 | 1.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.021242 | 0.021242 | 0.021242 | 0.0 | 0.30 Other | | 0.2621 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 480065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480065 -8.1639136 -8.1639136 -2.6856614 0.93102484 -0.81123562 -8.1767734 -8.1639136 0 480100 -8.1639512 -8.1639512 0.04583168 0.053024856 -0.24171222 0.3261824 -8.1639512 0 480200 -8.1639536 -8.1639536 -0.033893884 -0.079069075 0.017622982 -0.040235559 -8.1639536 0 480300 -8.1639537 -8.1639537 -0.0038634723 -0.0040564082 -0.0013598072 -0.0061742015 -8.1639537 0 480400 -8.1639537 -8.1639537 -0.0013627659 0.00091078339 -0.0018953889 -0.0031036922 -8.1639537 0 480419 -8.1639537 -8.1639537 -1.1040289e-05 3.6157272e-05 -0.00010832509 3.9046954e-05 -8.1639537 0 Loop time of 5.62209 on 1 procs for 354 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 = -8.16391361441 -8.16395366467 -8.16395366467 Force two-norm initial, final = 0.0227197 4.79635e-07 Force max component initial, final = 0.0220214 2.91699e-07 Final line search alpha, max atom move = 0.5 1.45849e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.322 | 5.322 | 5.322 | 0.0 | 94.66 Neigh | 0.0041735 | 0.0041735 | 0.0041735 | 0.0 | 0.07 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 1.98 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.1836 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 480419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480419 -8.1659227 -8.1659227 -3.9620776 1.3480905 -1.2433897 -11.990934 -8.1659227 0 480500 -8.166009 -8.166009 0.0036161156 0.070308405 -0.16070711 0.10124705 -8.166009 0 480600 -8.1660111 -8.1660111 0.042900803 0.046776506 0.069465337 0.012460565 -8.1660111 0 480700 -8.1660111 -8.1660111 -0.0053683002 -0.015769059 -0.009504165 0.0091683232 -8.1660111 0 480788 -8.1660111 -8.1660111 0.00022193556 0.00027580473 0.00011095096 0.000279051 -8.1660111 0 Loop time of 5.90357 on 1 procs for 369 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16592270886 -8.16601108376 -8.16601108376 Force two-norm initial, final = 0.0333336 1.95055e-06 Force max component initial, final = 0.0322889 7.51426e-07 Final line search alpha, max atom move = 1 7.51426e-07 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4055 | 5.4055 | 5.4055 | 0.0 | 91.56 Neigh | 0.047927 | 0.047927 | 0.047927 | 0.0 | 0.81 Comm | 0.091963 | 0.091963 | 0.091963 | 0.0 | 1.56 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.3573 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 480788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480788 -8.1686051 -8.1686051 -5.1671513 1.7611102 -1.6634585 -15.599106 -8.1686051 0 480800 -8.1687282 -8.1687282 0.42564981 0.36273505 0.46990159 0.44431279 -8.1687282 0 480900 -8.1687577 -8.1687577 -0.0045342738 -0.010997491 0.0048033569 -0.0074086876 -8.1687577 0 481000 -8.1687578 -8.1687578 0.0072928191 -0.00022847659 0.019439026 0.002667908 -8.1687578 0 481100 -8.1687578 -8.1687578 1.3434556e-05 0.00015630593 0.00017295443 -0.0002889567 -8.1687578 0 481154 -8.1687578 -8.1687578 -1.3053118e-08 2.0829533e-06 -3.2261685e-07 -1.7994958e-06 -8.1687578 0 Loop time of 5.82449 on 1 procs for 366 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 = -8.16860505457 -8.16875779405 -8.16875779405 Force two-norm initial, final = 0.0433822 4.38249e-08 Force max component initial, final = 0.0419961 9.61091e-09 Final line search alpha, max atom move = 0.5 4.80546e-09 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5699 | 5.5699 | 5.5699 | 0.0 | 95.63 Neigh | 0.0055327 | 0.0055327 | 0.0055327 | 0.0 | 0.09 Comm | 0.055019 | 0.055019 | 0.055019 | 0.0 | 0.94 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.01 Other | | 0.1932 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 481154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481154 -8.171942 -8.171942 -6.2750799 2.1360033 -2.0793871 -18.881856 -8.171942 0 481200 -8.1721618 -8.1721618 -0.1575775 0.034430631 -0.26256691 -0.24459622 -8.1721618 0 481300 -8.1721701 -8.1721701 0.097952094 0.18927021 0.020276851 0.084309221 -8.1721701 0 481400 -8.1721702 -8.1721702 0.0094764557 0.0061707579 0.0056133984 0.016645211 -8.1721702 0 481500 -8.1721702 -8.1721702 0.00026941489 0.00043056567 -4.6645348e-05 0.00042432435 -8.1721702 0 481509 -8.1721702 -8.1721702 -3.0483695e-07 -7.3989677e-08 -4.0084868e-07 -4.3967248e-07 -8.1721702 0 Loop time of 5.72047 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 = -8.17194196137 -8.17217017167 -8.17217017167 Force two-norm initial, final = 0.052533 8.27864e-08 Force max component initial, final = 0.05082 1.8288e-08 Final line search alpha, max atom move = 0.5 9.14402e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3267 | 5.3267 | 5.3267 | 0.0 | 93.12 Neigh | 0.064092 | 0.064092 | 0.064092 | 0.0 | 1.12 Comm | 0.07141 | 0.07141 | 0.07141 | 0.0 | 1.25 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.01 Other | | 0.2574 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 481509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481509 -8.1758714 -8.1758714 -7.2005133 2.4456201 -2.4781764 -21.568984 -8.1758714 0 481600 -8.1761708 -8.1761708 0.30632322 1.3187639 0.1956827 -0.59547692 -8.1761708 0 481700 -8.1761744 -8.1761744 0.017765811 0.010790379 0.14249812 -0.099991066 -8.1761744 0 481800 -8.1761751 -8.1761751 0.0097388224 0.0060237323 0.069040913 -0.045848178 -8.1761751 0 481900 -8.1761753 -8.1761753 0.029864132 0.03671009 0.031214107 0.0216682 -8.1761753 0 482000 -8.1761753 -8.1761753 0.011727968 0.0061898003 0.007810556 0.021183547 -8.1761753 0 482053 -8.1761753 -8.1761753 4.5419104e-05 0.00018401931 0.00018030466 -0.00022806665 -8.1761753 0 Loop time of 8.69289 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 = -8.17587140738 -8.17617533637 -8.17617533637 Force two-norm initial, final = 0.0600456 9.62288e-07 Force max component initial, final = 0.0580332 6.13652e-07 Final line search alpha, max atom move = 1 6.13652e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1034 | 8.1034 | 8.1034 | 0.0 | 93.22 Neigh | 0.076224 | 0.076224 | 0.076224 | 0.0 | 0.88 Comm | 0.099156 | 0.099156 | 0.099156 | 0.0 | 1.14 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.4128 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 482053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482053 -8.180245 -8.180245 -7.8590562 2.5680434 -2.8465491 -23.298663 -8.180245 0 482100 -8.1805821 -8.1805821 0.59838029 0.68663461 1.2746762 -0.16616995 -8.1805821 0 482200 -8.1806038 -8.1806038 -0.21919353 -0.13951822 -0.44106444 -0.076997918 -8.1806038 0 482300 -8.1806052 -8.1806052 0.071876166 -0.0033854656 0.30951885 -0.090504885 -8.1806052 0 482400 -8.180606 -8.180606 0.030053682 0.13348457 -0.02589421 -0.017429319 -8.180606 0 482500 -8.1806064 -8.1806064 0.0018562543 -0.014433907 -0.0076160957 0.027618766 -8.1806064 0 482588 -8.1806064 -8.1806064 -0.00013285474 -0.00027687028 2.7636699e-06 -0.00012445761 -8.1806064 0 Loop time of 8.57586 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 = -8.18024503538 -8.18060643802 -8.18060643802 Force two-norm initial, final = 0.0648986 1.5899e-06 Force max component initial, final = 0.0626638 7.44292e-07 Final line search alpha, max atom move = 1 7.44292e-07 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9186 | 7.9186 | 7.9186 | 0.0 | 92.34 Neigh | 0.059293 | 0.059293 | 0.059293 | 0.0 | 0.69 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 1.87 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.01 Other | | 0.4363 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 27 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 : 482588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482588 -8.184773 -8.184773 -7.9248978 2.6839571 -3.0546736 -23.403977 -8.184773 0 482600 -8.1850731 -8.1850731 -0.5595657 -0.26132411 -0.64520933 -0.77216365 -8.1850731 0 482700 -8.1851398 -8.1851398 0.018660569 -0.040618858 0.10211885 -0.0055182811 -8.1851398 0 482800 -8.1851411 -8.1851411 0.098494307 0.37270441 -0.11019311 0.032971621 -8.1851411 0 482900 -8.1851423 -8.1851423 0.15308003 0.22141117 0.082208582 0.15562035 -8.1851423 0 483000 -8.1851432 -8.1851432 0.098535307 0.11363927 0.10688314 0.075083515 -8.1851432 0 483100 -8.1851432 -8.1851432 0.0046037002 0.0037052762 0.0034271515 0.0066786729 -8.1851432 0 483200 -8.1851432 -8.1851432 0.00019875992 0.00015854777 0.00023252624 0.00020520576 -8.1851432 0 483263 -8.1851432 -8.1851432 -1.5603567e-05 -1.2756708e-05 1.165548e-05 -4.5709473e-05 -8.1851432 0 Loop time of 10.7173 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.184772995 -8.18514323291 -8.18514323291 Force two-norm initial, final = 0.065295 1.51609e-07 Force max component initial, final = 0.0629221 1.22898e-07 Final line search alpha, max atom move = 1 1.22898e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.216 | 10.216 | 10.216 | 0.0 | 95.32 Neigh | 0.049495 | 0.049495 | 0.049495 | 0.0 | 0.46 Comm | 0.11605 | 0.11605 | 0.11605 | 0.0 | 1.08 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.01 Other | | 0.334 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 19 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 : 483263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483263 -8.1889561 -8.1889561 -7.1368955 2.6837521 -3.0581116 -21.036327 -8.1889561 0 483300 -8.1892361 -8.1892361 -0.065381747 -0.71940062 0.092434965 0.43082042 -8.1892361 0 483400 -8.1892567 -8.1892567 -0.00080165451 -0.10537836 0.029829763 0.073143636 -8.1892567 0 483500 -8.1892574 -8.1892574 -0.031552189 -0.041007263 -0.077557474 0.023908171 -8.1892574 0 483600 -8.1892576 -8.1892576 -0.012945283 -0.060750062 -0.036201376 0.058115588 -8.1892576 0 483700 -8.1892576 -8.1892576 -0.0007069628 -0.00014325493 0.00084629433 -0.0028239278 -8.1892576 0 483717 -8.1892576 -8.1892576 -0.0005596061 -0.00086619539 -0.00081936036 6.7374401e-06 -8.1892576 0 Loop time of 7.26052 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18895611922 -8.18925760311 -8.18925760311 Force two-norm initial, final = 0.0588948 3.82598e-06 Force max component initial, final = 0.0565347 2.32673e-06 Final line search alpha, max atom move = 1 2.32673e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5561 | 6.5561 | 6.5561 | 0.0 | 90.30 Neigh | 0.17259 | 0.17259 | 0.17259 | 0.0 | 2.38 Comm | 0.14038 | 0.14038 | 0.14038 | 0.0 | 1.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.3903 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 483717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483717 -8.1920624 -8.1920624 -5.2167401 2.4312252 -2.7696383 -15.311807 -8.1920624 0 483800 -8.1922201 -8.1922201 -0.25113632 -0.32271962 -0.1986864 -0.23200294 -8.1922201 0 483900 -8.1922206 -8.1922206 0.021025601 0.021230983 0.033588203 0.0082576172 -8.1922206 0 484000 -8.1922207 -8.1922207 -0.020521823 -0.021325874 -0.031603044 -0.0086365497 -8.1922207 0 484100 -8.1922207 -8.1922207 0.0023815105 0.0041510172 0.00034162258 0.0026518918 -8.1922207 0 484200 -8.1922207 -8.1922207 -0.0022911994 -0.0009693042 -0.0038406311 -0.0020636628 -8.1922207 0 484300 -8.1922207 -8.1922207 2.2102788e-05 -0.00081308883 0.0012417521 -0.00036235494 -8.1922207 0 484400 -8.1922207 -8.1922207 0.00058601859 0.00058132858 -4.285293e-05 0.0012195801 -8.1922207 0 484429 -8.1922207 -8.1922207 6.1936901e-06 4.6438236e-07 4.9126188e-06 1.3204069e-05 -8.1922207 0 Loop time of 11.3311 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19206243675 -8.19222068111 -8.19222068111 Force two-norm initial, final = 0.0432742 5.96541e-07 Force max component initial, final = 0.0411363 1.21814e-07 Final line search alpha, max atom move = 0.5 6.09068e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 92.37 Neigh | 0.051215 | 0.051215 | 0.051215 | 0.0 | 0.45 Comm | 0.19105 | 0.19105 | 0.19105 | 0.0 | 1.69 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.19 Other | | 0.6003 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 15 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 : 484429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484429 -8.1932581 -8.1932581 -1.9048164 2.0076974 -2.0296557 -5.692491 -8.1932581 0 484500 -8.1932794 -8.1932794 -0.066295306 -0.17545055 -0.047363442 0.023928078 -8.1932794 0 484600 -8.1932796 -8.1932796 -0.022176383 -0.059558962 -0.0010236388 -0.0059465486 -8.1932796 0 484700 -8.1932797 -8.1932797 -0.046489838 -0.12992137 0.0020750924 -0.01162324 -8.1932797 0 484800 -8.1932798 -8.1932798 -0.055893927 -0.053853409 -0.043781492 -0.070046881 -8.1932798 0 484900 -8.1932798 -8.1932798 0.013713464 0.015840331 0.026543999 -0.0012439386 -8.1932798 0 485000 -8.1932798 -8.1932798 -0.00011219171 -0.0024981124 -0.0088592072 0.011020744 -8.1932798 0 485100 -8.1932798 -8.1932798 -0.00048637431 -0.00035345482 -3.7001899e-05 -0.0010686662 -8.1932798 0 485155 -8.1932798 -8.1932798 -0.00084735081 -0.0008243754 -0.00081857973 -0.0008990973 -8.1932798 0 Loop time of 11.5397 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19325809401 -8.19327981646 -8.19327981646 Force two-norm initial, final = 0.0174422 3.95192e-06 Force max component initial, final = 0.0152897 2.41499e-06 Final line search alpha, max atom move = 1 2.41499e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 92.97 Neigh | 0.0041571 | 0.0041571 | 0.0041571 | 0.0 | 0.04 Comm | 0.18276 | 0.18276 | 0.18276 | 0.0 | 1.58 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.01 Other | | 0.6223 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 485155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485155 -8.1920113 -8.1920113 2.3752218 1.4187854 -0.94383313 6.6507132 -8.1920113 0 485200 -8.1920372 -8.1920372 -0.13574479 -0.30885215 -0.069872871 -0.028509359 -8.1920372 0 485300 -8.1920382 -8.1920382 0.1107642 0.20300037 0.019464223 0.10982801 -8.1920382 0 485400 -8.1920384 -8.1920384 0.021166323 -0.074871855 0.072465178 0.065905645 -8.1920384 0 485500 -8.1920384 -8.1920384 0.017297035 0.032347074 0.0078169431 0.011727088 -8.1920384 0 485600 -8.1920385 -8.1920385 -3.2137205e-05 0.00048973554 0.00086039628 -0.0014465434 -8.1920385 0 485700 -8.1920385 -8.1920385 -0.00064027687 0.00021519734 0.00022512557 -0.0023611535 -8.1920385 0 485800 -8.1920385 -8.1920385 -0.00045294348 -0.00015439132 -0.00029952978 -0.00090490934 -8.1920385 0 485845 -8.1920385 -8.1920385 -0.00062493213 -0.00011212915 -0.00048764432 -0.0012750229 -8.1920385 0 Loop time of 10.9725 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19201128098 -8.19203845772 -8.19203845772 Force two-norm initial, final = 0.018859 3.71298e-06 Force max component initial, final = 0.017862 3.42428e-06 Final line search alpha, max atom move = 1 3.42428e-06 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 92.87 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 0.22 Comm | 0.21876 | 0.21876 | 0.21876 | 0.0 | 1.99 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.20 Other | | 0.5164 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 485845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485845 -8.1885113 -8.1885113 6.5673714 0.62370107 0.2208315 18.857582 -8.1885113 0 485900 -8.1887143 -8.1887143 0.081917734 0.065899077 0.010204263 0.16964986 -8.1887143 0 486000 -8.1887164 -8.1887164 0.089570016 0.017103872 0.18217182 0.069434361 -8.1887164 0 486100 -8.1887171 -8.1887171 0.10543237 0.14918775 0.098667145 0.068442223 -8.1887171 0 486200 -8.1887179 -8.1887179 0.01538128 -0.044669852 0.043658893 0.047154798 -8.1887179 0 486300 -8.188719 -8.188719 0.087190596 0.087048595 0.12828303 0.046240165 -8.188719 0 486400 -8.188719 -8.188719 -0.0048650845 -0.013010362 -0.010074285 0.0084893929 -8.188719 0 486500 -8.188719 -8.188719 -3.6573193e-05 0.00063246626 -0.00020150515 -0.0005406807 -8.188719 0 486560 -8.188719 -8.188719 -3.6915911e-07 -3.5521298e-05 8.2749109e-06 2.6138909e-05 -8.188719 0 Loop time of 11.331 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18851133992 -8.18871897222 -8.18871897222 Force two-norm initial, final = 0.0519103 1.65442e-07 Force max component initial, final = 0.0506512 9.54424e-08 Final line search alpha, max atom move = 0.5 4.77212e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 94.19 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 0.22 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 1.61 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.19 Other | | 0.4294 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 486560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486560 -8.1835831 -8.1835831 9.5740508 -0.31481535 1.1462247 27.890743 -8.1835831 0 486600 -8.1839882 -8.1839882 0.7565063 0.46703525 0.28309267 1.519391 -8.1839882 0 486700 -8.1840139 -8.1840139 -0.27041508 -0.33791601 -0.060108221 -0.413221 -8.1840139 0 486800 -8.1840149 -8.1840149 0.085042833 0.19650396 0.057033994 0.0015905492 -8.1840149 0 486900 -8.1840158 -8.1840158 -0.1305369 -0.17996995 -0.22698345 0.015342706 -8.1840158 0 487000 -8.1840167 -8.1840167 -0.099345214 -0.10927115 -0.12980924 -0.058955251 -8.1840167 0 487100 -8.184017 -8.184017 -0.02537505 -0.034033103 0.0019186216 -0.04401067 -8.184017 0 487200 -8.1840171 -8.1840171 -0.020415832 -0.018443403 -0.034215428 -0.0085886659 -8.1840171 0 487300 -8.1840172 -8.1840172 -0.0021506871 0.0043954406 -0.016068835 0.005221333 -8.1840172 0 487400 -8.1840172 -8.1840172 0.00062189039 -0.0024021414 0.006951956 -0.0026841434 -8.1840172 0 487500 -8.1840172 -8.1840172 -0.00025456801 -7.8296727e-05 -0.0034171539 0.0027317467 -8.1840172 0 487600 -8.1840172 -8.1840172 1.2332407e-05 0.00010324652 0.00021742064 -0.00028366994 -8.1840172 0 487617 -8.1840172 -8.1840172 -2.2095419e-07 -2.349139e-06 1.2221595e-06 4.6411693e-07 -8.1840172 0 Loop time of 16.827 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18358314283 -8.18401717504 -8.18401717504 Force two-norm initial, final = 0.0767939 2.81879e-07 Force max component initial, final = 0.074934 7.12062e-08 Final line search alpha, max atom move = 0.5 3.56031e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.686 | 15.686 | 15.686 | 0.0 | 93.22 Neigh | 0.086886 | 0.086886 | 0.086886 | 0.0 | 0.52 Comm | 0.35945 | 0.35945 | 0.35945 | 0.0 | 2.14 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 0.01 Other | | 0.6921 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 487617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487617 -8.1781519 -8.1781519 10.936174 -1.2927937 1.6400095 32.461308 -8.1781519 0 487700 -8.1787145 -8.1787145 -0.27312407 -0.68474649 -0.68349797 0.54887225 -8.1787145 0 487800 -8.178721 -8.178721 -0.062095519 -0.081782696 -0.13377699 0.02927313 -8.178721 0 487900 -8.1787212 -8.1787212 -0.033361287 -0.065111354 -0.028261517 -0.0067109902 -8.1787212 0 488000 -8.1787213 -8.1787213 0.041538699 0.067398896 0.022671989 0.034545212 -8.1787213 0 488100 -8.1787213 -8.1787213 -0.00087770659 0.001841308 -0.0075532398 0.0030788119 -8.1787213 0 488200 -8.1787213 -8.1787213 0.0021385462 -0.0011919113 0.0047982798 0.00280927 -8.1787213 0 488263 -8.1787213 -8.1787213 0.0013126931 0.002945258 0.00038165922 0.00061116208 -8.1787213 0 Loop time of 10.3498 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17815185746 -8.17872133424 -8.17872133424 Force two-norm initial, final = 0.0894712 8.25601e-06 Force max component initial, final = 0.0872477 7.92076e-06 Final line search alpha, max atom move = 1 7.92076e-06 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6361 | 9.6361 | 9.6361 | 0.0 | 93.10 Neigh | 0.041216 | 0.041216 | 0.041216 | 0.0 | 0.40 Comm | 0.15665 | 0.15665 | 0.15665 | 0.0 | 1.51 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.01 Other | | 0.5144 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488263 -8.1728553 -8.1728553 11.10261 -1.8177381 1.8257998 33.299769 -8.1728553 0 488300 -8.1734051 -8.1734051 0.18126922 -0.035123568 0.89489346 -0.31596222 -8.1734051 0 488400 -8.1734425 -8.1734425 -0.012138885 -0.012526038 -0.013814171 -0.010076446 -8.1734425 0 488500 -8.1734427 -8.1734427 -0.0075881186 0.025744061 0.021224699 -0.069733115 -8.1734427 0 488600 -8.1734427 -8.1734427 -0.011166798 -0.0033818913 -0.0040229495 -0.026095552 -8.1734427 0 488700 -8.1734427 -8.1734427 0.0048767712 0.0055106141 0.0088318809 0.00028781865 -8.1734427 0 488800 -8.1734427 -8.1734427 -0.0013478564 0.001327076 -0.0022733902 -0.0030972551 -8.1734427 0 488900 -8.1734427 -8.1734427 -0.00054790398 -0.00056455206 -0.0005440126 -0.00053514728 -8.1734427 0 488967 -8.1734427 -8.1734427 -2.1508218e-06 -8.3918213e-06 3.7175826e-06 -1.7782267e-06 -8.1734427 0 Loop time of 11.3233 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17285529745 -8.17344270562 -8.17344270562 Force two-norm initial, final = 0.0918482 6.65209e-08 Force max component initial, final = 0.0895423 2.25788e-08 Final line search alpha, max atom move = 0.5 1.12894e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 93.97 Neigh | 0.13957 | 0.13957 | 0.13957 | 0.0 | 1.23 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 1.15 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.19 Other | | 0.3909 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 488967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488967 -8.1711512 -8.1711512 4.4278844 0.99969941 -1.0358825 13.319836 -8.1711512 0 489000 -8.1712408 -8.1712408 -2.9743511 -1.6863197 -4.2037306 -3.033003 -8.1712408 0 489100 -8.1712501 -8.1712501 -0.43708218 -0.63634055 -0.81832031 0.1434143 -8.1712501 0 489200 -8.1712516 -8.1712516 -0.064228644 0.023640318 -0.13682665 -0.079499597 -8.1712516 0 489300 -8.1712516 -8.1712516 0.022559002 0.038719872 0.014396178 0.014560955 -8.1712516 0 489400 -8.1712516 -8.1712516 0.026982369 0.03536213 0.037499894 0.0080850835 -8.1712516 0 489500 -8.1712516 -8.1712516 0.00027542215 0.00035147051 0.00042696079 4.7835154e-05 -8.1712516 0 489570 -8.1712516 -8.1712516 -7.2059969e-07 5.0113369e-07 1.8891713e-07 -2.8518499e-06 -8.1712516 0 Loop time of 9.59803 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 = -8.17115117592 -8.17125164562 -8.17125164562 Force two-norm initial, final = 0.0368388 1.54866e-08 Force max component initial, final = 0.035834 7.67214e-09 Final line search alpha, max atom move = 1 7.67214e-09 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7973 | 8.7973 | 8.7973 | 0.0 | 91.66 Neigh | 0.04625 | 0.04625 | 0.04625 | 0.0 | 0.48 Comm | 0.21091 | 0.21091 | 0.21091 | 0.0 | 2.20 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.01 Other | | 0.5421 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 489570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489570 -8.1657894 -8.1657894 10.572293 -1.8612393 1.4257745 32.152345 -8.1657894 0 489600 -8.166275 -8.166275 3.9113579 1.3653056 6.488442 3.880326 -8.166275 0 489700 -8.1663261 -8.1663261 0.078195613 -0.64489626 0.29223135 0.58725175 -8.1663261 0 489800 -8.1663286 -8.1663286 -0.048225081 -0.018926572 -0.15206419 0.026315517 -8.1663286 0 489900 -8.1663287 -8.1663287 0.023665018 0.1015561 -0.048732289 0.018171238 -8.1663287 0 490000 -8.1663288 -8.1663288 -4.5638925e-05 0.0026676063 0.00066223655 -0.0034667596 -8.1663288 0 490082 -8.1663288 -8.1663288 0.00010280254 2.0627027e-05 8.7946979e-05 0.00019983363 -8.1663288 0 Loop time of 8.18991 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 = -8.165789375 -8.16632881413 -8.16632881413 Force two-norm initial, final = 0.0886411 5.9461e-07 Force max component initial, final = 0.0865165 5.37705e-07 Final line search alpha, max atom move = 1 5.37705e-07 Iterations, force evaluations = 512 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5856 | 7.5856 | 7.5856 | 0.0 | 92.62 Neigh | 0.13292 | 0.13292 | 0.13292 | 0.0 | 1.62 Comm | 0.155 | 0.155 | 0.155 | 0.0 | 1.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.01 Other | | 0.3151 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 490082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490082 -8.1616233 -8.1616233 9.2697102 -1.9158716 1.3065866 28.418416 -8.1616233 0 490100 -8.1619828 -8.1619828 0.54596352 0.23491384 0.9855038 0.41747293 -8.1619828 0 490200 -8.1620461 -8.1620461 -0.0053325399 -0.035102509 -0.0013378099 0.020442699 -8.1620461 0 490300 -8.1620463 -8.1620463 0.0057451448 0.0051103986 0.00082177899 0.011303257 -8.1620463 0 490365 -8.1620463 -8.1620463 0.00021122632 6.3767276e-05 0.0016671033 -0.0010971916 -8.1620463 0 Loop time of 4.54035 on 1 procs for 283 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16162334823 -8.1620463063 -8.1620463063 Force two-norm initial, final = 0.0783908 5.9411e-06 Force max component initial, final = 0.0765061 4.48982e-06 Final line search alpha, max atom move = 1 4.48982e-06 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1728 | 4.1728 | 4.1728 | 0.0 | 91.90 Neigh | 0.024524 | 0.024524 | 0.024524 | 0.0 | 0.54 Comm | 0.052168 | 0.052168 | 0.052168 | 0.0 | 1.15 Output | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.45 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.01 Other | | 0.2698 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 490365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490365 -8.1581516 -8.1581516 7.805651 -1.8009879 1.1297156 24.088225 -8.1581516 0 490400 -8.1584428 -8.1584428 -0.40227525 -0.384185 0.25859301 -1.0812338 -8.1584428 0 490500 -8.1584567 -8.1584567 -0.053513326 -0.087881343 -0.14361737 0.07095873 -8.1584567 0 490600 -8.1584573 -8.1584573 -0.24592924 -0.32223152 -0.11657789 -0.29897831 -8.1584573 0 490700 -8.1584577 -8.1584577 0.064604176 0.072168926 -0.02803219 0.14967579 -8.1584577 0 490800 -8.1584583 -8.1584583 0.0059972757 0.011811341 0.0063982207 -0.00021773433 -8.1584583 0 490900 -8.1584583 -8.1584583 0.0036767011 0.0078114899 0.0064228379 -0.0032042247 -8.1584583 0 491000 -8.1584583 -8.1584583 0.0004336702 0.001394955 -0.00078875659 0.0006948122 -8.1584583 0 491032 -8.1584583 -8.1584583 0.00026551894 0.00066588509 0.00061899478 -0.00048832305 -8.1584583 0 Loop time of 10.6226 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 = -8.15815163195 -8.15845830809 -8.15845830809 Force two-norm initial, final = 0.0664784 2.89916e-06 Force max component initial, final = 0.0648773 1.79421e-06 Final line search alpha, max atom move = 1 1.79421e-06 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7956 | 9.7956 | 9.7956 | 0.0 | 92.21 Neigh | 0.020436 | 0.020436 | 0.020436 | 0.0 | 0.19 Comm | 0.22149 | 0.22149 | 0.22149 | 0.0 | 2.09 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.01 Other | | 0.5835 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 491032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491032 -8.1553663 -8.1553663 6.2335505 -1.6672688 0.90379254 19.464128 -8.1553663 0 491100 -8.1555621 -8.1555621 -1.0588844 -1.1104258 -2.1053612 0.03913396 -8.1555621 0 491200 -8.1555694 -8.1555694 -0.0095383806 0.0090676043 0.021414871 -0.059097617 -8.1555694 0 491300 -8.1555695 -8.1555695 -0.0063564428 -0.004358649 -0.0051172093 -0.0095934701 -8.1555695 0 491400 -8.1555695 -8.1555695 -7.7218662e-05 -0.00024168985 6.324132e-05 -5.3207458e-05 -8.1555695 0 491500 -8.1555695 -8.1555695 -0.00025108331 0.00046240385 -0.0008334111 -0.00038224268 -8.1555695 0 491584 -8.1555695 -8.1555695 -2.4803043e-05 -7.6190614e-06 1.4643424e-06 -6.8254411e-05 -8.1555695 0 Loop time of 8.83669 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15536634487 -8.15556954958 -8.15556954958 Force two-norm initial, final = 0.0537641 1.85354e-07 Force max component initial, final = 0.0524433 1.83902e-07 Final line search alpha, max atom move = 1 1.83902e-07 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6305 | 7.6305 | 7.6305 | 0.0 | 86.35 Neigh | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.90 Comm | 0.14465 | 0.14465 | 0.14465 | 0.0 | 1.64 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.037838 | 0.037838 | 0.037838 | 0.0 | 0.43 Other | | 0.8559 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 491584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491584 -8.1532383 -8.1532383 4.7601222 -1.3420675 0.69886953 14.923564 -8.1532383 0 491600 -8.1533404 -8.1533404 0.19306278 0.3067586 0.17675401 0.095675743 -8.1533404 0 491700 -8.1533545 -8.1533545 0.19122862 -0.03249697 0.62200688 -0.015824058 -8.1533545 0 491800 -8.153358 -8.153358 -0.046895413 -0.075332603 -0.19936226 0.13400862 -8.153358 0 491900 -8.153359 -8.153359 0.054171734 -0.073820034 0.043335615 0.19299962 -8.153359 0 492000 -8.1533597 -8.1533597 -0.001676427 0.0058144636 -0.0050387105 -0.0058050341 -8.1533597 0 492100 -8.1533597 -8.1533597 -0.0020972784 0.003070475 0.01323537 -0.02259768 -8.1533597 0 492200 -8.1533597 -8.1533597 -0.00018683509 -0.0010844985 0.0005662412 -4.2247948e-05 -8.1533597 0 492300 -8.1533597 -8.1533597 0.0011786819 -0.0020034574 -0.0021605028 0.007700006 -8.1533597 0 492400 -8.1533597 -8.1533597 -0.00082139477 -0.0010626686 -0.0010338311 -0.00036768461 -8.1533597 0 492427 -8.1533597 -8.1533597 6.6773975e-05 0.00030885147 0.00029706668 -0.00040559623 -8.1533597 0 Loop time of 13.3554 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 = -8.15323833344 -8.15335971042 -8.15335971042 Force two-norm initial, final = 0.0412386 1.59351e-06 Force max component initial, final = 0.0402222 1.09317e-06 Final line search alpha, max atom move = 1 1.09317e-06 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.337 | 12.337 | 12.337 | 0.0 | 92.37 Neigh | 0.0055268 | 0.0055268 | 0.0055268 | 0.0 | 0.04 Comm | 0.20718 | 0.20718 | 0.20718 | 0.0 | 1.55 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.14 Other | | 0.7875 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 492427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492427 -8.1517449 -8.1517449 3.3631528 -0.94290021 0.50675098 10.525608 -8.1517449 0 492500 -8.1518059 -8.1518059 0.071388705 -0.064076941 0.15618035 0.1220627 -8.1518059 0 492600 -8.1518061 -8.1518061 0.06239666 0.049481284 0.052978304 0.084730392 -8.1518061 0 492700 -8.1518062 -8.1518062 0.05262098 0.061326261 0.06920821 0.027328467 -8.1518062 0 492800 -8.1518062 -8.1518062 0.034509249 0.052400375 0.055800399 -0.0046730278 -8.1518062 0 492900 -8.1518062 -8.1518062 0.0007156928 0.00046814797 -0.00045652129 0.0021354517 -8.1518062 0 493000 -8.1518062 -8.1518062 0.00021201874 0.00052542858 9.6679496e-05 1.3948145e-05 -8.1518062 0 493100 -8.1518062 -8.1518062 -3.7060511e-05 -5.3764121e-06 7.9321233e-05 -0.00018512635 -8.1518062 0 493200 -8.1518062 -8.1518062 2.2667367e-07 9.5432938e-06 -8.7650799e-06 -9.8192907e-08 -8.1518062 0 493253 -8.1518062 -8.1518062 9.2416153e-09 -3.5302102e-07 2.2401406e-06 -1.8593948e-06 -8.1518062 0 Loop time of 13.076 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15174493493 -8.15180619284 -8.15180619284 Force two-norm initial, final = 0.0290848 8.02035e-09 Force max component initial, final = 0.0283759 6.04016e-09 Final line search alpha, max atom move = 1 6.04016e-09 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.249 | 12.249 | 12.249 | 0.0 | 93.68 Neigh | 0.047485 | 0.047485 | 0.047485 | 0.0 | 0.36 Comm | 0.21496 | 0.21496 | 0.21496 | 0.0 | 1.64 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.018001 | 0.018001 | 0.018001 | 0.0 | 0.14 Other | | 0.5462 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 493253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493253 -8.1508664 -8.1508664 1.9932092 -0.55819994 0.31096627 6.2268613 -8.1508664 0 493300 -8.1508873 -8.1508873 0.42624126 0.34839606 0.14661765 0.78371006 -8.1508873 0 493400 -8.1508881 -8.1508881 -0.11064232 -0.069578541 -0.15979836 -0.10255005 -8.1508881 0 493500 -8.1508881 -8.1508881 0.0099303626 0.020154823 0.015117632 -0.0054813666 -8.1508881 0 493600 -8.1508882 -8.1508882 0.00024562905 -0.0050114744 0.00057050992 0.0051778516 -8.1508882 0 493700 -8.1508882 -8.1508882 0.00067997526 -0.0005300596 0.0035341947 -0.00096420931 -8.1508882 0 493800 -8.1508882 -8.1508882 0.0042723814 0.0041505549 0.0040245049 0.0046420843 -8.1508882 0 493900 -8.1508882 -8.1508882 0.00060941939 0.0011003241 -0.0010150208 0.0017429548 -8.1508882 0 494000 -8.1508882 -8.1508882 1.4902713e-06 4.5736076e-06 -1.7785983e-06 1.6758046e-06 -8.1508882 0 494100 -8.1508882 -8.1508882 1.2364272e-07 -4.9422816e-07 1.2734938e-07 7.3780693e-07 -8.1508882 0 494103 -8.1508882 -8.1508882 -9.9649474e-08 7.0148048e-07 -2.6227774e-07 -7.3815115e-07 -8.1508882 0 Loop time of 13.4419 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 = -8.15086639216 -8.15088815425 -8.15088815425 Force two-norm initial, final = 0.0172073 2.93519e-09 Force max component initial, final = 0.01679 1.99034e-09 Final line search alpha, max atom move = 1 1.99034e-09 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.667 | 12.667 | 12.667 | 0.0 | 94.24 Neigh | 0.040653 | 0.040653 | 0.040653 | 0.0 | 0.30 Comm | 0.24832 | 0.24832 | 0.24832 | 0.0 | 1.85 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.4837 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 494103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494103 -8.150583 -8.150583 0.56302437 -0.29157228 0.087487315 1.8931581 -8.150583 0 494200 -8.1505852 -8.1505852 0.04423746 0.064553893 0.041069423 0.027089065 -8.1505852 0 494300 -8.1505852 -8.1505852 0.017157556 0.008546103 0.013060547 0.029866019 -8.1505852 0 494400 -8.1505852 -8.1505852 0.00015497182 -0.0057443705 -0.0052399131 0.011449199 -8.1505852 0 494500 -8.1505852 -8.1505852 -0.00076824473 8.0168314e-05 -0.0011812312 -0.0012036713 -8.1505852 0 494573 -8.1505852 -8.1505852 3.8482304e-07 -5.1625174e-05 0.00010987042 -5.7090774e-05 -8.1505852 0 Loop time of 7.46092 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 = -8.15058301587 -8.15058521549 -8.15058521549 Force two-norm initial, final = 0.00528102 4.25845e-07 Force max component initial, final = 0.00510522 2.96293e-07 Final line search alpha, max atom move = 1 2.96293e-07 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0987 | 7.0987 | 7.0987 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09567 | 0.09567 | 0.09567 | 0.0 | 1.28 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.29 Other | | 0.2451 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 494573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494573 -8.1508911 -8.1508911 -0.69968892 0.11996545 -0.085503362 -2.1335288 -8.1508911 0 494600 -8.1508934 -8.1508934 0.040032849 -0.49778816 0.15890187 0.45898483 -8.1508934 0 494700 -8.1508936 -8.1508936 0.00010214015 0.00047105692 0.0011107072 -0.0012753437 -8.1508936 0 494800 -8.1508936 -8.1508936 3.8817319e-05 -0.00030934203 5.5584064e-05 0.00037020992 -8.1508936 0 494860 -8.1508936 -8.1508936 3.7232029e-05 1.9533164e-05 1.8690656e-05 7.3472268e-05 -8.1508936 0 Loop time of 4.58934 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15089106994 -8.15089358297 -8.15089358297 Force two-norm initial, final = 0.00587032 2.64266e-07 Force max component initial, final = 0.00575361 1.98137e-07 Final line search alpha, max atom move = 1 1.98137e-07 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4867 | 4.4867 | 4.4867 | 0.0 | 97.76 Neigh | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.03 Comm | 0.03126 | 0.03126 | 0.03126 | 0.0 | 0.68 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Other | | 0.06933 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 494860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494860 -8.1517987 -8.1517987 -1.9517689 0.47130327 -0.27565285 -6.0509572 -8.1517987 0 494900 -8.1518192 -8.1518192 -0.081147719 -0.087640723 -0.079212488 -0.076589947 -8.1518192 0 495000 -8.1518202 -8.1518202 0.0058212034 0.014127104 0.10597941 -0.1026429 -8.1518202 0 495100 -8.1518202 -8.1518202 0.011767027 0.0025743506 0.021048346 0.011678384 -8.1518202 0 495200 -8.1518202 -8.1518202 -0.00033699419 7.2872452e-05 -0.00070092095 -0.00038293407 -8.1518202 0 495300 -8.1518202 -8.1518202 -1.9728185e-05 -5.1201387e-05 -4.4293835e-05 3.6310666e-05 -8.1518202 0 495309 -8.1518202 -8.1518202 9.7720786e-06 7.9144788e-05 0.00012442423 -0.00017425278 -8.1518202 0 Loop time of 7.16317 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15179869623 -8.15182016917 -8.15182016917 Force two-norm initial, final = 0.0166964 6.29732e-07 Force max component initial, final = 0.0163173 4.69898e-07 Final line search alpha, max atom move = 1 4.69898e-07 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7064 | 6.7064 | 6.7064 | 0.0 | 93.62 Neigh | 0.023317 | 0.023317 | 0.023317 | 0.0 | 0.33 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 2.06 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.02137 | 0.02137 | 0.02137 | 0.0 | 0.30 Other | | 0.2641 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 495309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495309 -8.1533237 -8.1533237 -3.169661 0.81868369 -0.4506215 -9.877045 -8.1533237 0 495400 -8.1533809 -8.1533809 0.11179383 0.15687612 0.1928882 -0.014382832 -8.1533809 0 495500 -8.1533824 -8.1533824 -0.0067726851 -0.11337384 0.1551785 -0.062122716 -8.1533824 0 495600 -8.1533825 -8.1533825 0.046120772 0.029816629 0.038503752 0.070041935 -8.1533825 0 495700 -8.1533825 -8.1533825 0.0066420334 -0.012655467 0.0154602 0.017121367 -8.1533825 0 495800 -8.1533825 -8.1533825 0.0004173092 -0.00018320525 0.00061095179 0.00082418107 -8.1533825 0 495900 -8.1533825 -8.1533825 1.0345534e-06 4.2627159e-07 1.7210837e-06 9.5630479e-07 -8.1533825 0 496000 -8.1533825 -8.1533825 5.014152e-08 8.325014e-08 9.4265671e-09 5.7747851e-08 -8.1533825 0 496015 -8.1533825 -8.1533825 2.6326929e-10 6.617326e-10 1.736779e-10 -4.5602633e-11 -8.1533825 0 Loop time of 11.234 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15332372392 -8.15338252928 -8.15338252928 Force two-norm initial, final = 0.0272712 4.50658e-11 Force max component initial, final = 0.026632 9.64881e-12 Final line search alpha, max atom move = 0.5 4.82441e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 94.80 Neigh | 0.045003 | 0.045003 | 0.045003 | 0.0 | 0.40 Comm | 0.20272 | 0.20272 | 0.20272 | 0.0 | 1.80 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.01 Other | | 0.3344 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 496015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496015 -8.1554874 -8.1554874 -4.3602194 1.1436591 -0.61138126 -13.612936 -8.1554874 0 496100 -8.1555995 -8.1555995 -0.01607662 0.19102931 -0.54572995 0.30647078 -8.1555995 0 496200 -8.1556015 -8.1556015 0.019528446 0.030824427 0.057118649 -0.029357737 -8.1556015 0 496300 -8.1556016 -8.1556016 -0.0016861901 -0.022352437 0.020632036 -0.0033381699 -8.1556016 0 496400 -8.1556017 -8.1556017 0.0061479832 0.0045999448 0.0065997547 0.0072442501 -8.1556017 0 496500 -8.1556017 -8.1556017 0.0012897204 0.0029191216 -0.00056985111 0.0015198908 -8.1556017 0 496600 -8.1556017 -8.1556017 0.00016790021 -0.0026335683 0.0021157266 0.0010215424 -8.1556017 0 496700 -8.1556017 -8.1556017 -0.00032854999 4.4284018e-05 -0.00050809091 -0.00052184307 -8.1556017 0 496800 -8.1556017 -8.1556017 -0.0011397021 -0.0014354348 -0.0015195796 -0.00046409173 -8.1556017 0 496900 -8.1556017 -8.1556017 0.00015243659 0.00021054529 0.00022691425 1.9850224e-05 -8.1556017 0 496991 -8.1556017 -8.1556017 -0.00015150557 3.3858328e-05 5.3545362e-06 -0.00049372957 -8.1556017 0 Loop time of 15.5365 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 = -8.155487397 -8.15560167251 -8.15560167251 Force two-norm initial, final = 0.0375923 1.34987e-06 Force max component initial, final = 0.0366986 1.33102e-06 Final line search alpha, max atom move = 1 1.33102e-06 Iterations, force evaluations = 976 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.674 | 14.674 | 14.674 | 0.0 | 94.45 Neigh | 0.027452 | 0.027452 | 0.027452 | 0.0 | 0.18 Comm | 0.17618 | 0.17618 | 0.17618 | 0.0 | 1.13 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.01 Other | | 0.6559 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 496991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496991 -8.158313 -8.158313 -5.5361709 1.4044936 -0.76742271 -17.245583 -8.158313 0 497000 -8.1584529 -8.1584529 -5.0950712 2.0125345 -3.8671017 -13.430646 -8.1584529 0 497100 -8.1584992 -8.1584992 -0.070733869 -0.1725398 0.17870395 -0.21836575 -8.1584992 0 497200 -8.1585003 -8.1585003 -0.020668856 -0.030024777 -0.03799485 0.0060130584 -8.1585003 0 497300 -8.1585003 -8.1585003 0.0011027646 0.0019284883 -0.006482314 0.0078621194 -8.1585003 0 497400 -8.1585003 -8.1585003 0.0058343708 0.00017058522 -0.0023547737 0.019687301 -8.1585003 0 497500 -8.1585003 -8.1585003 0.00094277789 0.00018059172 0.0021149953 0.00053274667 -8.1585003 0 497600 -8.1585003 -8.1585003 0.00069159701 -0.00057906012 0.0019795569 0.00067429428 -8.1585003 0 497700 -8.1585003 -8.1585003 0.00012516367 0.001007674 0.00011985041 -0.00075203339 -8.1585003 0 497800 -8.1585003 -8.1585003 1.0365538e-05 6.8197727e-07 5.0789759e-06 2.5335661e-05 -8.1585003 0 497900 -8.1585003 -8.1585003 2.6888005e-07 1.1043472e-05 3.0234459e-06 -1.3260277e-05 -8.1585003 0 498000 -8.1585003 -8.1585003 -3.3000364e-08 -6.4711713e-08 -4.5417273e-08 1.1127893e-08 -8.1585003 0 498048 -8.1585003 -8.1585003 -1.7943836e-10 7.9282181e-09 -7.0443262e-09 -1.422207e-09 -8.1585003 0 Loop time of 16.8808 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15831299327 -8.15850034566 -8.15850034566 Force two-norm initial, final = 0.047616 8.99973e-11 Force max component initial, final = 0.0464801 2.13606e-11 Final line search alpha, max atom move = 0.5 1.06803e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 91.85 Neigh | 0.011221 | 0.011221 | 0.011221 | 0.0 | 0.07 Comm | 0.31818 | 0.31818 | 0.31818 | 0.0 | 1.88 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0023339 | 0.0023339 | 0.0023339 | 0.0 | 0.01 Other | | 1.044 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 498048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498048 -8.1618165 -8.1618165 -6.7247313 1.4877606 -0.92878796 -20.733166 -8.1618165 0 498100 -8.1620694 -8.1620694 -0.20924065 -0.63475052 0.64141185 -0.63438328 -8.1620694 0 498200 -8.1620823 -8.1620823 -0.10429281 0.4346929 -0.084299637 -0.6632717 -8.1620823 0 498300 -8.1620879 -8.1620879 0.35957448 0.3989423 0.21261735 0.46716378 -8.1620879 0 498400 -8.1620906 -8.1620906 -0.24539004 -0.056418911 -0.2669438 -0.41280742 -8.1620906 0 498500 -8.162093 -8.162093 0.054245585 0.015721837 0.029424626 0.11759029 -8.162093 0 498600 -8.162093 -8.162093 0.00095600868 0.0035264123 0.0026088204 -0.0032672067 -8.162093 0 498700 -8.162093 -8.162093 -0.00029662784 -0.00035958846 -0.00042107255 -0.00010922251 -8.162093 0 498800 -8.162093 -8.162093 -3.3657117e-05 -5.2303908e-05 -5.5369226e-05 6.7017828e-06 -8.162093 0 498878 -8.162093 -8.162093 -2.6209759e-06 -1.0268887e-06 -1.2393783e-06 -5.5966606e-06 -8.162093 0 Loop time of 13.2023 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16181650253 -8.16209298364 -8.16209298364 Force two-norm initial, final = 0.057208 1.61305e-08 Force max component initial, final = 0.055862 1.50793e-08 Final line search alpha, max atom move = 1 1.50793e-08 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.34 | 12.34 | 12.34 | 0.0 | 93.47 Neigh | 0.068177 | 0.068177 | 0.068177 | 0.0 | 0.52 Comm | 0.179 | 0.179 | 0.179 | 0.0 | 1.36 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.042661 | 0.042661 | 0.042661 | 0.0 | 0.32 Other | | 0.572 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498878 -8.1659961 -8.1659961 -7.8006052 1.5555833 -1.0495136 -23.907885 -8.1659961 0 498900 -8.1663233 -8.1663233 -7.3548234 -6.3696107 -8.5146845 -7.1801751 -8.1663233 0 499000 -8.1663605 -8.1663605 0.21399164 1.1268926 -0.46020142 -0.02471624 -8.1663605 0 499100 -8.166369 -8.166369 -0.350467 -0.25685272 -0.0050030062 -0.78954529 -8.166369 0 499200 -8.1663704 -8.1663704 -0.14663334 -0.20759851 0.06311309 -0.29541461 -8.1663704 0 499300 -8.1663713 -8.1663713 -0.029160084 -0.016891847 -0.034521311 -0.036067095 -8.1663713 0 499400 -8.1663713 -8.1663713 -0.0080882652 -0.08078689 0.0085647139 0.04795738 -8.1663713 0 499500 -8.1663714 -8.1663714 -0.00097217095 -0.0077096645 -0.0027737287 0.0075668804 -8.1663714 0 499600 -8.1663714 -8.1663714 0.016576437 0.029368129 0.019064527 0.0012966553 -8.1663714 0 499700 -8.1663714 -8.1663714 -0.000537983 -6.4557226e-05 0.00012282275 -0.0016722145 -8.1663714 0 499800 -8.1663714 -8.1663714 -0.001442655 -0.0026290063 -0.00074029631 -0.00095866228 -8.1663714 0 499900 -8.1663714 -8.1663714 0.00024523982 -0.00030611044 0.00040905871 0.0006327712 -8.1663714 0 499940 -8.1663714 -8.1663714 -4.5661886e-08 3.288237e-06 -9.0769222e-06 5.6516995e-06 -8.1663714 0 Loop time of 16.8885 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16599610321 -8.16637136423 -8.16637136423 Force two-norm initial, final = 0.0659392 6.31701e-08 Force max component initial, final = 0.0643911 2.44374e-08 Final line search alpha, max atom move = 0.5 1.22187e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.95 | 15.95 | 15.95 | 0.0 | 94.44 Neigh | 0.098249 | 0.098249 | 0.098249 | 0.0 | 0.58 Comm | 0.21634 | 0.21634 | 0.21634 | 0.0 | 1.28 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.13 Other | | 0.6013 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 499940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499940 -8.1708077 -8.1708077 -8.7275127 1.4908859 -1.1215491 -26.551875 -8.1708077 0 500000 -8.1712712 -8.1712712 0.79676186 -0.81335156 -0.6172627 3.8208998 -8.1712712 0 500100 -8.1712803 -8.1712803 -0.0020976778 -0.0096574417 -0.014078588 0.017442996 -8.1712803 0 500200 -8.1712804 -8.1712804 0.0066838279 0.018759417 -0.012552744 0.013844811 -8.1712804 0 500300 -8.1712804 -8.1712804 2.3471672e-05 6.2224554e-05 8.381291e-05 -7.5622449e-05 -8.1712804 0 500320 -8.1712804 -8.1712804 -1.3862448e-05 -5.6108665e-05 3.3095362e-05 -1.857404e-05 -8.1712804 0 Loop time of 6.14621 on 1 procs for 380 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 = -8.17080768376 -8.17128035696 -8.17128035696 Force two-norm initial, final = 0.0731931 3.7333e-07 Force max component initial, final = 0.0714809 1.50966e-07 Final line search alpha, max atom move = 0.5 7.54832e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7899 | 5.7899 | 5.7899 | 0.0 | 94.20 Neigh | 0.076202 | 0.076202 | 0.076202 | 0.0 | 1.24 Comm | 0.056483 | 0.056483 | 0.056483 | 0.0 | 0.92 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.01 Other | | 0.2227 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 500320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500320 -8.1761268 -8.1761268 -9.4259333 1.2278894 -1.1485584 -28.357131 -8.1761268 0 500400 -8.1766617 -8.1766617 0.27600581 0.31809055 0.21823369 0.29169317 -8.1766617 0 500500 -8.1766665 -8.1766665 0.15167685 0.14119149 0.084987546 0.22885153 -8.1766665 0 500600 -8.1766692 -8.1766692 0.17796233 0.24533051 0.14629175 0.14226475 -8.1766692 0 500700 -8.1766726 -8.1766726 -0.37954661 -0.17352397 -0.54693512 -0.41818073 -8.1766726 0 500800 -8.1766736 -8.1766736 -0.023035296 -0.020719514 -0.029277953 -0.019108422 -8.1766736 0 500900 -8.1766739 -8.1766739 -0.019445593 -0.027583349 -0.0084361081 -0.022317321 -8.1766739 0 501000 -8.1766741 -8.1766741 -0.027199663 0.008014011 -0.0092528106 -0.080360191 -8.1766741 0 501100 -8.1766742 -8.1766742 -0.0087830415 0.00062428398 -0.021929804 -0.0050436042 -8.1766742 0 501200 -8.1766742 -8.1766742 0.003398235 0.0051028902 0.0014279398 0.0036638751 -8.1766742 0 501247 -8.1766742 -8.1766742 -0.00026113352 0.00053353615 -0.00068090231 -0.0006360344 -8.1766742 0 Loop time of 14.8896 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 = -8.17612681925 -8.17667420555 -8.17667420555 Force two-norm initial, final = 0.0781159 2.90897e-06 Force max component initial, final = 0.0763042 1.83138e-06 Final line search alpha, max atom move = 1 1.83138e-06 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.959 | 13.959 | 13.959 | 0.0 | 93.75 Neigh | 0.036346 | 0.036346 | 0.036346 | 0.0 | 0.24 Comm | 0.15046 | 0.15046 | 0.15046 | 0.0 | 1.01 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 0.7418 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 24 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 : 501247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501247 -8.1816828 -8.1816828 -9.5947663 0.76093538 -0.99667323 -28.548561 -8.1816828 0 501300 -8.1822256 -8.1822256 0.0074455917 -0.11725908 0.14644321 -0.0068473626 -8.1822256 0 501400 -8.1822424 -8.1822424 0.027869679 0.27971402 -0.30904264 0.11293766 -8.1822424 0 501500 -8.1822439 -8.1822439 0.012246466 0.12114872 -0.22912802 0.1447187 -8.1822439 0 501600 -8.1822443 -8.1822443 0.25938689 0.55100363 0.30455107 -0.077394042 -8.1822443 0 501700 -8.1822445 -8.1822445 0.00039059837 -0.00032010107 -0.00087696576 0.0023688619 -8.1822445 0 501800 -8.1822445 -8.1822445 -0.00096026419 -0.00010601155 -0.00062160716 -0.0021531739 -8.1822445 0 501900 -8.1822445 -8.1822445 0.00010918375 0.00013180663 0.00013364127 6.2103357e-05 -8.1822445 0 501903 -8.1822445 -8.1822445 9.1269219e-06 5.8726701e-06 5.2223556e-06 1.628574e-05 -8.1822445 0 Loop time of 10.5646 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18168279041 -8.18224447013 -8.18224447013 Force two-norm initial, final = 0.0785914 6.24074e-08 Force max component initial, final = 0.0767806 4.38029e-08 Final line search alpha, max atom move = 1 4.38029e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7699 | 9.7699 | 9.7699 | 0.0 | 92.48 Neigh | 0.15757 | 0.15757 | 0.15757 | 0.0 | 1.49 Comm | 0.13648 | 0.13648 | 0.13648 | 0.0 | 1.29 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.01 Other | | 0.4991 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 501903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501903 -8.1869768 -8.1869768 -9.0023022 -0.06142947 -0.62778543 -26.317692 -8.1869768 0 502000 -8.1874539 -8.1874539 0.028706004 -0.58534098 0.47724076 0.19421823 -8.1874539 0 502100 -8.1874561 -8.1874561 -0.0031507343 0.022332966 -0.032143921 0.00035875266 -8.1874561 0 502200 -8.1874562 -8.1874562 -0.011380623 -0.027838612 -0.0083092937 0.0020060371 -8.1874562 0 502300 -8.1874562 -8.1874562 -0.0030087317 -0.0072171218 0.0018129422 -0.0036220157 -8.1874562 0 502384 -8.1874562 -8.1874562 2.8365456e-05 0.00011392322 -0.00016543865 0.0001366118 -8.1874562 0 Loop time of 7.74163 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 = -8.18697675914 -8.1874562293 -8.1874562293 Force two-norm initial, final = 0.0724136 7.17757e-07 Force max component initial, final = 0.0707459 4.4455e-07 Final line search alpha, max atom move = 1 4.4455e-07 Iterations, force evaluations = 481 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1056 | 7.1056 | 7.1056 | 0.0 | 91.78 Neigh | 0.078014 | 0.078014 | 0.078014 | 0.0 | 1.01 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 1.52 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.4392 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 502384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502384 -8.1912625 -8.1912625 -7.1903155 -0.95519312 0.071890124 -20.687644 -8.1912625 0 502400 -8.1915159 -8.1915159 0.67665621 -0.18272247 1.1957229 1.0169681 -8.1915159 0 502500 -8.1915556 -8.1915556 0.030884996 -0.037584676 0.019686241 0.11055342 -8.1915556 0 502600 -8.1915557 -8.1915557 0.0079212984 -0.034309722 0.010301272 0.047772345 -8.1915557 0 502700 -8.1915558 -8.1915558 0.068974359 0.076221484 0.06721571 0.063485883 -8.1915558 0 502800 -8.191556 -8.191556 -0.0018943714 -0.011350438 -0.0030583453 0.0087256692 -8.191556 0 502900 -8.191556 -8.191556 0.0002270593 0.0024031426 -0.006504546 0.0047825812 -8.191556 0 503000 -8.191556 -8.191556 0.0022629552 0.004582958 0.0036778724 -0.0014719647 -8.191556 0 503100 -8.191556 -8.191556 -0.0047509935 -0.010079693 -0.0016282571 -0.0025450306 -8.191556 0 503200 -8.191556 -8.191556 -2.0460415e-05 -0.00032812225 0.00012183583 0.00014490517 -8.191556 0 503300 -8.191556 -8.191556 2.0072436e-05 1.6672083e-05 2.6095671e-05 1.7449553e-05 -8.191556 0 503329 -8.191556 -8.191556 -1.4146997e-06 -3.8537111e-07 -2.9437857e-06 -9.1494216e-07 -8.191556 0 Loop time of 15.1046 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 = -8.19126247602 -8.19155598965 -8.19155598965 Force two-norm initial, final = 0.0569754 9.30331e-09 Force max component initial, final = 0.0555871 7.90738e-09 Final line search alpha, max atom move = 1 7.90738e-09 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.955 | 13.955 | 13.955 | 0.0 | 92.39 Neigh | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.98 Comm | 0.2164 | 0.2164 | 0.2164 | 0.0 | 1.43 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.022479 | 0.022479 | 0.022479 | 0.0 | 0.15 Other | | 0.763 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503329 -8.1936842 -8.1936842 -4.0043847 -1.8726896 1.1616593 -11.302124 -8.1936842 0 503400 -8.1937668 -8.1937668 0.47314855 0.7420814 0.64805642 0.029307835 -8.1937668 0 503500 -8.1937693 -8.1937693 -0.10142438 -0.19553879 0.019868753 -0.12860311 -8.1937693 0 503600 -8.1937696 -8.1937696 -0.030110499 -0.028524261 -0.06405882 0.0022515847 -8.1937696 0 503700 -8.1937696 -8.1937696 0.010522915 0.019421154 0.010230031 0.0019175593 -8.1937696 0 503800 -8.1937696 -8.1937696 -0.0087249298 0.019571262 -0.011604787 -0.034141264 -8.1937696 0 503900 -8.1937696 -8.1937696 -8.0320364e-05 -6.9781005e-05 -0.00018279841 1.1618323e-05 -8.1937696 0 504000 -8.1937696 -8.1937696 5.1566557e-07 2.616056e-06 -7.1111987e-06 6.0421394e-06 -8.1937696 0 504032 -8.1937696 -8.1937696 -4.3813185e-07 1.1085836e-06 -4.8617383e-07 -1.9368053e-06 -8.1937696 0 Loop time of 11.2558 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 = -8.1936841887 -8.19376962614 -8.19376962614 Force two-norm initial, final = 0.0316625 1.13671e-08 Force max component initial, final = 0.0303584 5.20263e-09 Final line search alpha, max atom move = 1 5.20263e-09 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 93.27 Neigh | 0.047742 | 0.047742 | 0.047742 | 0.0 | 0.42 Comm | 0.18634 | 0.18634 | 0.18634 | 0.0 | 1.66 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.062838 | 0.062838 | 0.062838 | 0.0 | 0.56 Other | | 0.4609 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 504032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504032 -8.193678 -8.193678 0.12785136 -2.674665 2.4264943 0.63172472 -8.193678 0 504100 -8.1936788 -8.1936788 -0.0044625618 0.0035055995 -0.010956477 -0.0059368078 -8.1936788 0 504200 -8.1936788 -8.1936788 0.0027757191 -0.0052073996 0.0053087445 0.0082258125 -8.1936788 0 504300 -8.1936788 -8.1936788 -0.0014293844 -0.0015782473 6.1245704e-05 -0.0027711515 -8.1936788 0 504335 -8.1936788 -8.1936788 0.00042677134 -3.9433282e-06 0.0010621522 0.00022210511 -8.1936788 0 Loop time of 4.81995 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19367799999 -8.19367875907 -8.19367875907 Force two-norm initial, final = 0.00985171 3.017e-06 Force max component initial, final = 0.00718312 2.85234e-06 Final line search alpha, max atom move = 1 2.85234e-06 Iterations, force evaluations = 303 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5244 | 4.5244 | 4.5244 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084766 | 0.084766 | 0.084766 | 0.0 | 1.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.01 Other | | 0.2101 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 504335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504335 -8.1913962 -8.1913962 4.1148349 -3.3728924 3.519699 12.197698 -8.1913962 0 504400 -8.1914862 -8.1914862 -0.025712464 -0.011222895 -0.046099317 -0.019815178 -8.1914862 0 504500 -8.1914874 -8.1914874 0.041039083 0.082700174 0.008414812 0.032002264 -8.1914874 0 504600 -8.1914874 -8.1914874 0.0038880623 -0.0031308903 0.0085775594 0.0062175179 -8.1914874 0 504700 -8.1914874 -8.1914874 0.00011705845 -0.0005182985 -0.00028375166 0.0011532255 -8.1914874 0 504731 -8.1914874 -8.1914874 1.0072382e-06 6.2022734e-05 -7.8189691e-05 1.9188671e-05 -8.1914874 0 Loop time of 6.33496 on 1 procs for 396 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 = -8.1913962163 -8.1914874431 -8.1914874431 Force two-norm initial, final = 0.0360261 4.75759e-07 Force max component initial, final = 0.0327585 2.10003e-07 Final line search alpha, max atom move = 0.5 1.05002e-07 Iterations, force evaluations = 396 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.875 | 5.875 | 5.875 | 0.0 | 92.74 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 0.43 Comm | 0.12988 | 0.12988 | 0.12988 | 0.0 | 2.05 Output | 0.016413 | 0.016413 | 0.016413 | 0.0 | 0.26 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.01 Other | | 0.2856 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 504731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504731 -8.1876275 -8.1876275 7.0605055 -3.7254736 4.1517487 20.755242 -8.1876275 0 504800 -8.1878708 -8.1878708 0.33407234 0.31426648 0.21359176 0.47435877 -8.1878708 0 504900 -8.1878781 -8.1878781 -0.10891727 -0.16070491 -0.032690458 -0.13335646 -8.1878781 0 505000 -8.1878781 -8.1878781 0.015649414 -0.014217283 0.017578504 0.043587021 -8.1878781 0 505100 -8.1878782 -8.1878782 -0.001847161 0.0028331053 0.0085234952 -0.016898084 -8.1878782 0 505200 -8.1878782 -8.1878782 0.0072227745 0.041864159 0.021916362 -0.042112198 -8.1878782 0 505300 -8.1878782 -8.1878782 0.0031266301 0.0076654985 0.0084456681 -0.0067312764 -8.1878782 0 505400 -8.1878782 -8.1878782 0.00044786087 0.00063047189 0.00090335847 -0.00019024774 -8.1878782 0 505438 -8.1878782 -8.1878782 2.997368e-06 9.2140815e-06 -2.2602383e-06 2.0382607e-06 -8.1878782 0 Loop time of 11.2812 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18762749905 -8.18787818361 -8.18787818361 Force two-norm initial, final = 0.0590405 3.45722e-07 Force max component initial, final = 0.0557503 6.60867e-08 Final line search alpha, max atom move = 0.5 3.30434e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.746 | 10.746 | 10.746 | 0.0 | 95.26 Neigh | 0.046217 | 0.046217 | 0.046217 | 0.0 | 0.41 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.93 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.3824 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 505438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505438 -8.1832627 -8.1832627 8.5884781 -3.70104 4.2711641 25.19531 -8.1832627 0 505500 -8.1836049 -8.1836049 1.0974625 3.8700761 -1.896289 1.3186003 -8.1836049 0 505600 -8.1836193 -8.1836193 -0.18972279 -0.29578727 -0.18973075 -0.083650346 -8.1836193 0 505700 -8.1836194 -8.1836194 -0.016568758 -0.011585653 -0.013098192 -0.025022429 -8.1836194 0 505800 -8.1836194 -8.1836194 0.0062415693 0.0066332633 0.007066628 0.0050248167 -8.1836194 0 505900 -8.1836194 -8.1836194 -0.00085122574 -0.0007377221 -0.00070351498 -0.0011124401 -8.1836194 0 506000 -8.1836194 -8.1836194 0.00042885493 0.00029082221 0.00076859403 0.00022714856 -8.1836194 0 506100 -8.1836194 -8.1836194 -3.6332606e-05 3.6794165e-06 -0.00016769107 5.5013838e-05 -8.1836194 0 506156 -8.1836194 -8.1836194 -2.9140784e-07 -6.5473724e-06 5.0529801e-06 6.2016879e-07 -8.1836194 0 Loop time of 11.4396 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18326273387 -8.18361943418 -8.18361943418 Force two-norm initial, final = 0.0709569 4.18629e-08 Force max component initial, final = 0.0676961 1.76007e-08 Final line search alpha, max atom move = 0.5 8.80036e-09 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 95.25 Neigh | 0.02866 | 0.02866 | 0.02866 | 0.0 | 0.25 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.88 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.4124 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 506156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506156 -8.1789427 -8.1789427 8.8178167 -3.528736 3.9943218 25.987864 -8.1789427 0 506200 -8.1792996 -8.1792996 -0.927259 0.80199735 -1.5516774 -2.032097 -8.1792996 0 506300 -8.179315 -8.179315 0.043376637 0.18176742 -0.031354868 -0.020282637 -8.179315 0 506400 -8.1793151 -8.1793151 0.014074478 0.025737591 0.028530347 -0.012044505 -8.1793151 0 506500 -8.1793151 -8.1793151 -0.023634418 -0.037885767 -0.016361125 -0.016656363 -8.1793151 0 506600 -8.1793151 -8.1793151 0.0071956773 0.0088570467 0.0014435137 0.011286472 -8.1793151 0 506695 -8.1793151 -8.1793151 -1.4294421e-05 -7.5840604e-05 -0.00019329662 0.00022625396 -8.1793151 0 Loop time of 8.63171 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 = -8.17894273746 -8.17931508202 -8.17931508202 Force two-norm initial, final = 0.0729033 9.78297e-07 Force max component initial, final = 0.0698504 6.08097e-07 Final line search alpha, max atom move = 1 6.08097e-07 Iterations, force evaluations = 539 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0361 | 8.0361 | 8.0361 | 0.0 | 93.10 Neigh | 0.087057 | 0.087057 | 0.087057 | 0.0 | 1.01 Comm | 0.054094 | 0.054094 | 0.054094 | 0.0 | 0.63 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.01 Other | | 0.4532 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 506695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506695 -8.1750292 -8.1750292 8.1992826 -3.1880361 3.4954953 24.290389 -8.1750292 0 506700 -8.1752062 -8.1752062 -28.637235 -35.407195 -29.962492 -20.542017 -8.1752062 0 506800 -8.1753509 -8.1753509 0.067068053 0.15545456 0.1820649 -0.1363153 -8.1753509 0 506900 -8.1753516 -8.1753516 0.06697678 -0.032250084 0.17176224 0.061418188 -8.1753516 0 507000 -8.1753519 -8.1753519 0.019748732 -0.022498605 -0.008989447 0.090734248 -8.1753519 0 507100 -8.1753522 -8.1753522 0.038296149 0.047932248 0.022630689 0.04432551 -8.1753522 0 507200 -8.1753522 -8.1753522 -0.00035638164 -0.024918458 -0.00028523859 0.024134552 -8.1753522 0 507300 -8.1753523 -8.1753523 -0.010570897 -0.0093473963 -0.012575041 -0.0097902529 -8.1753523 0 507400 -8.1753523 -8.1753523 -5.5136176e-06 -5.8548911e-06 -6.4055074e-06 -4.2804541e-06 -8.1753523 0 507404 -8.1753523 -8.1753523 2.7999498e-07 -3.4473025e-06 -1.0653677e-05 1.4940964e-05 -8.1753523 0 Loop time of 11.3734 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1750292402 -8.17535225142 -8.17535225142 Force two-norm initial, final = 0.0680038 2.69028e-07 Force max component initial, final = 0.0653125 6.65753e-08 Final line search alpha, max atom move = 0.5 3.32877e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 93.03 Neigh | 0.090069 | 0.090069 | 0.090069 | 0.0 | 0.79 Comm | 0.23171 | 0.23171 | 0.23171 | 0.0 | 2.04 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.19 Other | | 0.4492 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 507404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507404 -8.1716978 -8.1716978 7.0274465 -2.7747208 2.8469108 21.010149 -8.1716978 0 507500 -8.1719408 -8.1719408 -0.23938259 -0.15368511 -0.28493458 -0.27952807 -8.1719408 0 507600 -8.1719411 -8.1719411 -0.0052202015 0.0090895146 -0.0050321492 -0.01971797 -8.1719411 0 507700 -8.1719411 -8.1719411 -0.00018368641 0.0028011272 -0.0027128606 -0.00063932584 -8.1719411 0 507759 -8.1719411 -8.1719411 -5.4907048e-08 -3.1405457e-06 -1.3459248e-06 4.3217494e-06 -8.1719411 0 Loop time of 5.69049 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 = -8.17169778474 -8.17194107923 -8.17194107923 Force two-norm initial, final = 0.0587667 1.6796e-07 Force max component initial, final = 0.0565129 3.66558e-08 Final line search alpha, max atom move = 0.5 1.83279e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2745 | 5.2745 | 5.2745 | 0.0 | 92.69 Neigh | 0.027288 | 0.027288 | 0.027288 | 0.0 | 0.48 Comm | 0.095276 | 0.095276 | 0.095276 | 0.0 | 1.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.37 Other | | 0.2722 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 507759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507759 -8.1690181 -8.1690181 5.6415329 -2.2869707 2.2149428 16.996627 -8.1690181 0 507800 -8.1691665 -8.1691665 -0.30833962 -0.47863765 -0.10994315 -0.33643808 -8.1691665 0 507900 -8.1691748 -8.1691748 0.31980188 -0.075317351 0.78258869 0.2521343 -8.1691748 0 508000 -8.1691783 -8.1691783 -0.053503087 0.21373107 -0.10708988 -0.26715045 -8.1691783 0 508100 -8.1691793 -8.1691793 -0.0029352477 0.0068998945 -0.012060178 -0.0036454597 -8.1691793 0 508200 -8.1691795 -8.1691795 -0.039130936 -0.030493525 -0.046640568 -0.040258715 -8.1691795 0 508300 -8.1691796 -8.1691796 -0.00030847298 0.00025361171 5.261666e-05 -0.0012316473 -8.1691796 0 508400 -8.1691796 -8.1691796 -0.00057247911 0.00021858392 -0.0010623853 -0.00087363594 -8.1691796 0 508500 -8.1691796 -8.1691796 -0.00010384496 -8.8312026e-05 -0.00011250717 -0.00011071568 -8.1691796 0 508505 -8.1691796 -8.1691796 6.5774228e-05 6.8339549e-05 7.9279561e-05 4.9703574e-05 -8.1691796 0 Loop time of 11.9461 on 1 procs for 746 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 = -8.16901814296 -8.16917955928 -8.16917955928 Force two-norm initial, final = 0.0475315 3.49684e-07 Force max component initial, final = 0.0457321 2.13365e-07 Final line search alpha, max atom move = 0.5 1.06682e-07 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.417 | 11.417 | 11.417 | 0.0 | 95.57 Neigh | 0.011072 | 0.011072 | 0.011072 | 0.0 | 0.09 Comm | 0.065282 | 0.065282 | 0.065282 | 0.0 | 0.55 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 0.4508 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508505 -8.167016 -8.167016 4.2149168 -1.7317714 1.6082131 12.768309 -8.167016 0 508600 -8.1671071 -8.1671071 -0.11833464 0.048682087 -0.15984105 -0.24384496 -8.1671071 0 508700 -8.1671077 -8.1671077 -0.042553939 -0.018909993 -0.057174529 -0.051577294 -8.1671077 0 508800 -8.167108 -8.167108 -0.03757799 -0.087497293 -0.0028681327 -0.022368545 -8.167108 0 508900 -8.1671082 -8.1671082 -0.069646971 -0.066456946 -0.050271541 -0.092212427 -8.1671082 0 509000 -8.1671082 -8.1671082 -0.012246145 -0.029411832 -0.014244831 0.006918226 -8.1671082 0 509100 -8.1671082 -8.1671082 0.0029931755 -0.0043922136 -0.0030059025 0.016377643 -8.1671082 0 509200 -8.1671082 -8.1671082 0.0069864518 0.0077799842 0.0039804129 0.0091989582 -8.1671082 0 509300 -8.1671082 -8.1671082 -0.00022315258 -0.00037194057 -7.4427231e-05 -0.00022308994 -8.1671082 0 509400 -8.1671082 -8.1671082 -0.00036449626 -0.00022644394 -0.00016876267 -0.00069828217 -8.1671082 0 509500 -8.1671082 -8.1671082 -6.5371409e-06 -2.2356623e-09 -5.6064094e-06 -1.4002778e-05 -8.1671082 0 509562 -8.1671082 -8.1671082 -8.6051001e-08 -4.8926878e-08 1.0895241e-08 -2.2012137e-07 -8.1671082 0 Loop time of 16.7234 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1670159576 -8.16710817691 -8.16710817691 Force two-norm initial, final = 0.035693 2.41414e-08 Force max component initial, final = 0.0343643 4.80656e-09 Final line search alpha, max atom move = 0.5 2.40328e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.659 | 15.659 | 15.659 | 0.0 | 93.64 Neigh | 0.042055 | 0.042055 | 0.042055 | 0.0 | 0.25 Comm | 0.20992 | 0.20992 | 0.20992 | 0.0 | 1.26 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.002311 | 0.002311 | 0.002311 | 0.0 | 0.01 Other | | 0.8094 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 509562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509562 -8.1656942 -8.1656942 2.7679521 -1.1684582 1.0298128 8.4425018 -8.1656942 0 509600 -8.165732 -8.165732 -0.33367095 -0.12718146 -0.49489258 -0.37893883 -8.165732 0 509700 -8.1657342 -8.1657342 0.39441366 0.41226951 0.35565272 0.41531874 -8.1657342 0 509800 -8.1657348 -8.1657348 -0.21737098 -0.17086867 -0.2183042 -0.26294006 -8.1657348 0 509900 -8.1657351 -8.1657351 0.0036555585 0.032773634 -0.016119438 -0.0056875201 -8.1657351 0 510000 -8.1657352 -8.1657352 0.0023785284 -0.022222207 0.026056879 0.0033009128 -8.1657352 0 510100 -8.1657352 -8.1657352 -0.00012155742 6.2189512e-05 -0.0005665517 0.00013968994 -8.1657352 0 510151 -8.1657352 -8.1657352 -5.2228915e-05 3.4537407e-05 -0.000140133 -5.1091156e-05 -8.1657352 0 Loop time of 9.35318 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 = -8.16569424627 -8.16573520724 -8.16573520724 Force two-norm initial, final = 0.0235988 5.07272e-07 Force max component initial, final = 0.0227265 3.77275e-07 Final line search alpha, max atom move = 1 3.77275e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8872 | 8.8872 | 8.8872 | 0.0 | 95.02 Neigh | 0.06367 | 0.06367 | 0.06367 | 0.0 | 0.68 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 1.19 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.01 Other | | 0.2891 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 510151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510151 -8.1650503 -8.1650503 1.3591137 -0.57406547 0.5013545 4.150052 -8.1650503 0 510200 -8.1650601 -8.1650601 -0.4362392 -0.49205128 -0.37906526 -0.43760106 -8.1650601 0 510300 -8.1650604 -8.1650604 0.034767147 0.020659656 0.036886012 0.046755772 -8.1650604 0 510400 -8.1650604 -8.1650604 -0.02670221 -0.025342324 -0.010605888 -0.044158419 -8.1650604 0 510500 -8.1650604 -8.1650604 0.0029997315 4.9979606e-06 0.0029031452 0.0060910512 -8.1650604 0 510600 -8.1650604 -8.1650604 3.6163141e-05 2.2260159e-05 -8.7097295e-06 9.4938995e-05 -8.1650604 0 510700 -8.1650604 -8.1650604 -1.4579525e-06 -8.3560204e-05 -3.7341388e-07 7.955976e-05 -8.1650604 0 510800 -8.1650604 -8.1650604 -2.1532497e-06 -6.9283743e-06 -1.0363855e-07 5.7226367e-07 -8.1650604 0 510856 -8.1650604 -8.1650604 -2.7206781e-08 1.4744789e-07 -6.50325e-08 -1.6403573e-07 -8.1650604 0 Loop time of 11.1912 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16505033987 -8.16506044856 -8.16506044856 Force two-norm initial, final = 0.0116005 7.32741e-10 Force max component initial, final = 0.0111731 4.41631e-10 Final line search alpha, max atom move = 0.5 2.20816e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 94.99 Neigh | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.21 Comm | 0.086914 | 0.086914 | 0.086914 | 0.0 | 0.78 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.01 Other | | 0.4488 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 510856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510856 -8.1650821 -8.1650821 -0.019453017 0.0076418162 -0.0044491191 -0.061551749 -8.1650821 0 510900 -8.1650821 -8.1650821 0.0066573265 0.0035012769 0.0080377433 0.0084329594 -8.1650821 0 511000 -8.1650821 -8.1650821 0.0012152269 0.0021529752 -0.0016804104 0.003173116 -8.1650821 0 511100 -8.1650821 -8.1650821 -4.8081971e-05 -0.00047912717 0.00011026643 0.00022461482 -8.1650821 0 511200 -8.1650821 -8.1650821 -0.00016855351 -0.00010443305 -0.00036735948 -3.3867995e-05 -8.1650821 0 511211 -8.1650821 -8.1650821 -1.4543136e-07 -1.1676938e-08 6.1079107e-07 -1.0354082e-06 -8.1650821 0 Loop time of 5.60983 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16508213356 -8.16508213473 -8.16508213473 Force two-norm initial, final = 0.000168394 1.05631e-07 Force max component initial, final = 0.000165727 2.32902e-08 Final line search alpha, max atom move = 0.5 1.16451e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3775 | 5.3775 | 5.3775 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070064 | 0.070064 | 0.070064 | 0.0 | 1.25 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.01 Other | | 0.1614 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 511211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511211 -8.1657871 -8.1657871 -1.4388417 0.47260752 -0.49620932 -4.2929233 -8.1657871 0 511300 -8.1657977 -8.1657977 -0.068741714 -0.15950677 -0.15110819 0.10438981 -8.1657977 0 511400 -8.1657978 -8.1657978 0.0043166662 -0.016436711 -0.003777875 0.033164584 -8.1657978 0 511500 -8.1657978 -8.1657978 0.0005588692 0.00053530284 0.00087804345 0.0002632613 -8.1657978 0 511565 -8.1657978 -8.1657978 6.3753483e-06 1.7011005e-07 9.1012317e-05 -7.2056382e-05 -8.1657978 0 Loop time of 5.62844 on 1 procs for 354 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16578710198 -8.16579777378 -8.16579777378 Force two-norm initial, final = 0.0119358 3.68908e-07 Force max component initial, final = 0.0115586 2.45031e-07 Final line search alpha, max atom move = 0.5 1.22516e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5008 | 5.5008 | 5.5008 | 0.0 | 97.73 Neigh | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.03 Comm | 0.049819 | 0.049819 | 0.049819 | 0.0 | 0.89 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.01 Other | | 0.0755 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 511565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511565 -8.1671664 -8.1671664 -2.740218 1.009236 -0.97744746 -8.2524427 -8.1671664 0 511600 -8.1672049 -8.1672049 0.0819412 0.069908032 0.062777742 0.11313783 -8.1672049 0 511700 -8.167207 -8.167207 0.0072965764 0.015211028 0.0026416241 0.0040370771 -8.167207 0 511800 -8.1672073 -8.1672073 0.002650745 -0.0022979488 -0.0026771813 0.012927365 -8.1672073 0 511900 -8.1672073 -8.1672073 -0.0038628093 -0.012009958 -0.0022362565 0.0026577867 -8.1672073 0 512000 -8.1672073 -8.1672073 -0.00046330675 0.0037861501 0.00088856956 -0.0060646399 -8.1672073 0 512092 -8.1672073 -8.1672073 0.00010487289 3.1438566e-05 0.00019419914 8.898098e-05 -8.1672073 0 Loop time of 8.367 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16716636713 -8.16720731845 -8.16720731845 Force two-norm initial, final = 0.022996 6.75155e-07 Force max component initial, final = 0.0222179 5.22769e-07 Final line search alpha, max atom move = 1 5.22769e-07 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7593 | 7.7593 | 7.7593 | 0.0 | 92.74 Neigh | 0.066481 | 0.066481 | 0.066481 | 0.0 | 0.79 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 1.55 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.01 Other | | 0.4099 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 512092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512092 -8.1692228 -8.1692228 -4.014453 1.4888801 -1.4805312 -12.051708 -8.1692228 0 512100 -8.1692828 -8.1692828 0.46969105 0.51516811 0.52124525 0.3726598 -8.1692828 0 512200 -8.1693122 -8.1693122 0.002130152 0.018240562 -0.0083847791 -0.0034653265 -8.1693122 0 512300 -8.1693123 -8.1693123 0.0023174939 -0.0032359299 -0.0037605348 0.013948946 -8.1693123 0 512400 -8.1693123 -8.1693123 0.0014066674 -0.0070428403 0.0081515344 0.003111308 -8.1693123 0 512500 -8.1693123 -8.1693123 0.00012870884 0.00016981667 0.00036408687 -0.00014777703 -8.1693123 0 512502 -8.1693123 -8.1693123 -0.00032793625 -0.00031794818 -0.00049332165 -0.00017253891 -8.1693123 0 Loop time of 6.5443 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 = -8.16922277059 -8.16931229899 -8.16931229899 Force two-norm initial, final = 0.033611 1.75307e-06 Force max component initial, final = 0.0324419 1.32772e-06 Final line search alpha, max atom move = 1 1.32772e-06 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0573 | 6.0573 | 6.0573 | 0.0 | 92.56 Neigh | 0.0654 | 0.0654 | 0.0654 | 0.0 | 1.00 Comm | 0.19512 | 0.19512 | 0.19512 | 0.0 | 2.98 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.2254 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 512502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512502 -8.1719517 -8.1719517 -5.239015 1.9218784 -2.0097943 -15.629129 -8.1719517 0 512600 -8.1721019 -8.1721019 -0.32776795 0.0023460881 -0.42637736 -0.55927258 -8.1721019 0 512700 -8.1721042 -8.1721042 -0.2503314 -0.15081082 -0.23992937 -0.360254 -8.1721042 0 512800 -8.1721047 -8.1721047 -0.14887564 -0.24966375 -0.21318672 0.016223557 -8.1721047 0 512900 -8.1721053 -8.1721053 0.025293885 0.044337786 0.013291244 0.018252626 -8.1721053 0 513000 -8.1721053 -8.1721053 -0.00011135343 -0.0013021602 -0.00014129468 0.0011093946 -8.1721053 0 513100 -8.1721053 -8.1721053 4.7719982e-06 1.1493439e-05 2.2445217e-05 -1.9622661e-05 -8.1721053 0 513200 -8.1721053 -8.1721053 -8.5709909e-07 -2.835851e-06 -9.7021582e-07 1.2347695e-06 -8.1721053 0 513218 -8.1721053 -8.1721053 1.1223695e-08 3.2908178e-08 -9.3576261e-09 1.0120534e-08 -8.1721053 0 Loop time of 11.3993 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17195171572 -8.17210532315 -8.17210532315 Force two-norm initial, final = 0.0436165 4.78299e-09 Force max component initial, final = 0.0420632 8.0989e-10 Final line search alpha, max atom move = 0.5 4.04945e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.802 | 10.802 | 10.802 | 0.0 | 94.76 Neigh | 0.12515 | 0.12515 | 0.12515 | 0.0 | 1.10 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.95 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.01 Other | | 0.3614 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 513218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513218 -8.17532 -8.17532 -6.303799 2.3514237 -2.5086573 -18.754163 -8.17532 0 513300 -8.175544 -8.175544 -0.10667925 -0.11044062 -0.11670909 -0.092888048 -8.175544 0 513400 -8.1755459 -8.1755459 -0.035548097 -0.033817997 -0.031931538 -0.040894757 -8.1755459 0 513500 -8.1755459 -8.1755459 0.052264988 0.10288287 -0.0019445329 0.055856624 -8.1755459 0 513600 -8.175546 -8.175546 0.00063217506 -8.8899589e-05 0.00023429799 0.0017511268 -8.175546 0 513700 -8.175546 -8.175546 -0.00032160155 -0.00030095475 -0.00048084047 -0.00018300942 -8.175546 0 513761 -8.175546 -8.175546 -0.00012382283 -0.00013664333 -0.0001360746 -9.8750557e-05 -8.175546 0 Loop time of 8.64953 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 = -8.17531996783 -8.17554595085 -8.17554595085 Force two-norm initial, final = 0.0523898 5.93397e-07 Force max component initial, final = 0.05046 3.67512e-07 Final line search alpha, max atom move = 1 3.67512e-07 Iterations, force evaluations = 543 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2161 | 8.2161 | 8.2161 | 0.0 | 94.99 Neigh | 0.050471 | 0.050471 | 0.050471 | 0.0 | 0.58 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 1.38 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.01 Other | | 0.2625 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 513761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513761 -8.179237 -8.179237 -7.1461327 2.7253969 -2.9918863 -21.171909 -8.179237 0 513800 -8.1795181 -8.1795181 0.29976819 0.079658254 0.51257435 0.30707198 -8.1795181 0 513900 -8.1795308 -8.1795308 0.13935057 0.28718661 0.032001702 0.098863387 -8.1795308 0 514000 -8.179531 -8.179531 0.02838286 0.032543713 0.042449444 0.010155423 -8.179531 0 514100 -8.1795311 -8.1795311 -0.0018014719 -0.0041379832 0.0004808214 -0.0017472537 -8.1795311 0 514200 -8.1795311 -8.1795311 -0.00020168953 -0.00033125503 -0.00032838049 5.4566919e-05 -8.1795311 0 514300 -8.1795311 -8.1795311 0.00013300084 0.00015322057 -0.00010975303 0.00035553499 -8.1795311 0 514400 -8.1795311 -8.1795311 6.8312837e-05 9.0149763e-05 8.8952531e-05 2.5836217e-05 -8.1795311 0 514467 -8.1795311 -8.1795311 -2.4697184e-08 -1.9773448e-08 -2.5039043e-08 -2.927906e-08 -8.1795311 0 Loop time of 11.277 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17923698659 -8.17953105485 -8.17953105485 Force two-norm initial, final = 0.0592302 6.12177e-09 Force max component initial, final = 0.0569468 1.42306e-09 Final line search alpha, max atom move = 0.5 7.11531e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 94.65 Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 1.20 Comm | 0.21139 | 0.21139 | 0.21139 | 0.0 | 1.87 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.01 Other | | 0.256 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 24 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 : 514467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514467 -8.1835104 -8.1835104 -7.6097464 2.9782775 -3.3813877 -22.426129 -8.1835104 0 514500 -8.1838219 -8.1838219 2.6833696 1.0418929 5.3005837 1.707632 -8.1838219 0 514600 -8.1838461 -8.1838461 -0.15909904 -0.3714478 -0.38703803 0.28118872 -8.1838461 0 514700 -8.1838463 -8.1838463 -0.035770476 0.019728422 0.0017924153 -0.12883227 -8.1838463 0 514800 -8.1838464 -8.1838464 0.004500491 -0.0015854363 -0.0027396012 0.017826511 -8.1838464 0 514900 -8.1838464 -8.1838464 0.00045563669 -0.0037360676 -0.0041441726 0.0092471502 -8.1838464 0 515000 -8.1838464 -8.1838464 0.00044801014 0.00035262709 0.00035976134 0.000631642 -8.1838464 0 515034 -8.1838464 -8.1838464 0.0001426049 0.00027418931 0.00026625853 -0.00011263316 -8.1838464 0 Loop time of 9.04876 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18351038407 -8.18384638926 -8.18384638926 Force two-norm initial, final = 0.0628574 1.16798e-06 Force max component initial, final = 0.0602986 7.36867e-07 Final line search alpha, max atom move = 1 7.36867e-07 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4698 | 8.4698 | 8.4698 | 0.0 | 93.60 Neigh | 0.051593 | 0.051593 | 0.051593 | 0.0 | 0.57 Comm | 0.18913 | 0.18913 | 0.18913 | 0.0 | 2.09 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.01 Other | | 0.3368 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 515034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515034 -8.1877795 -8.1877795 -7.4203951 3.15938 -3.6303857 -21.79018 -8.1877795 0 515100 -8.1880969 -8.1880969 -0.13944786 -0.99364825 0.93633966 -0.36103499 -8.1880969 0 515200 -8.1881009 -8.1881009 0.013902873 -0.018102561 -0.20737481 0.26718599 -8.1881009 0 515300 -8.188101 -8.188101 -0.05390527 -0.035964356 -0.098965922 -0.026785532 -8.188101 0 515400 -8.188101 -8.188101 -0.014066829 -0.033876715 -0.027092168 0.018768396 -8.188101 0 515500 -8.188101 -8.188101 0.00090833851 0.00048107531 0.001737781 0.00050615925 -8.188101 0 515600 -8.188101 -8.188101 0.0014124027 0.00059391899 0.0031400116 0.0005032774 -8.188101 0 515700 -8.188101 -8.188101 0.00043502543 0.00068690514 0.001386619 -0.00076844787 -8.188101 0 515741 -8.188101 -8.188101 5.8118027e-07 5.1557723e-07 1.0059947e-06 2.219689e-07 -8.188101 0 Loop time of 11.2218 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18777949312 -8.18810098918 -8.18810098918 Force two-norm initial, final = 0.0613194 7.3156e-08 Force max component initial, final = 0.0585668 1.60708e-08 Final line search alpha, max atom move = 0.5 8.03542e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 94.08 Neigh | 0.089268 | 0.089268 | 0.089268 | 0.0 | 0.80 Comm | 0.23967 | 0.23967 | 0.23967 | 0.0 | 2.14 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 0.3331 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 515741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515741 -8.1914586 -8.1914586 -6.2214361 3.2726878 -3.6232952 -18.313701 -8.1914586 0 515800 -8.1916821 -8.1916821 -1.5419656 -1.091829 -2.0144739 -1.5195937 -8.1916821 0 515900 -8.1916867 -8.1916867 -0.098046649 0.035151187 -0.21156236 -0.11772877 -8.1916867 0 516000 -8.1916868 -8.1916868 -0.083155751 -0.16617197 0.0079491949 -0.091244479 -8.1916868 0 516100 -8.1916868 -8.1916868 -0.0034622451 -0.0056660146 -0.0064774014 0.0017566806 -8.1916868 0 516200 -8.1916868 -8.1916868 9.3950883e-05 0.0022856849 -0.00081090425 -0.001192928 -8.1916868 0 516300 -8.1916868 -8.1916868 0.00027456231 3.4391094e-05 0.0007917852 -2.4893668e-06 -8.1916868 0 516377 -8.1916868 -8.1916868 0.00025002554 0.00017558274 0.0004574446 0.00011704928 -8.1916868 0 Loop time of 10.1171 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19145861103 -8.19168682561 -8.19168682561 Force two-norm initial, final = 0.0520665 1.41355e-06 Force max component initial, final = 0.0492055 1.22884e-06 Final line search alpha, max atom move = 1 1.22884e-06 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5401 | 9.5401 | 9.5401 | 0.0 | 94.30 Neigh | 0.053989 | 0.053989 | 0.053989 | 0.0 | 0.53 Comm | 0.17608 | 0.17608 | 0.17608 | 0.0 | 1.74 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.01 Other | | 0.3454 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 20 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 : 516377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516377 -8.1937502 -8.1937502 -3.7988508 3.1141813 -3.2819039 -11.22883 -8.1937502 0 516400 -8.1938262 -8.1938262 -0.29542654 -0.38141436 -0.039147351 -0.4657179 -8.1938262 0 516500 -8.1938345 -8.1938345 -0.020074564 -0.018855521 0.004582831 -0.045951 -8.1938345 0 516600 -8.1938349 -8.1938349 0.076744611 0.19020225 0.075542163 -0.03551058 -8.1938349 0 516700 -8.1938351 -8.1938351 -0.011578222 -0.023566218 0.0036416484 -0.014810095 -8.1938351 0 516800 -8.1938352 -8.1938352 -0.012718212 -0.018481372 -0.008671682 -0.011001583 -8.1938352 0 516900 -8.1938352 -8.1938352 0.0017021146 0.010388756 0.0052328091 -0.010515222 -8.1938352 0 517000 -8.1938352 -8.1938352 0.0026239478 0.0033442989 0.00045129666 0.0040762479 -8.1938352 0 517083 -8.1938352 -8.1938352 -7.3836231e-08 -9.294172e-08 -3.4336532e-08 -9.4230442e-08 -8.1938352 0 Loop time of 11.1856 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19375019349 -8.19383523089 -8.19383523089 Force two-norm initial, final = 0.0332002 2.56946e-08 Force max component initial, final = 0.0301612 5.31126e-09 Final line search alpha, max atom move = 0.5 2.65563e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 94.27 Neigh | 0.06125 | 0.06125 | 0.06125 | 0.0 | 0.55 Comm | 0.21922 | 0.21922 | 0.21922 | 0.0 | 1.96 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 0.3589 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 517083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517083 -8.1938708 -8.1938708 -0.028422828 2.7444793 -2.4527059 -0.37704188 -8.1938708 0 517100 -8.1938715 -8.1938715 -0.026390283 -0.063276364 0.014524693 -0.030419179 -8.1938715 0 517200 -8.1938715 -8.1938715 -0.014434134 -0.012822577 -0.015900064 -0.014579762 -8.1938715 0 517300 -8.1938715 -8.1938715 -0.006594768 0.0014753343 -0.013953568 -0.0073060702 -8.1938715 0 517400 -8.1938715 -8.1938715 -8.7416072e-06 -0.0014900436 0.0010446331 0.00041918569 -8.1938715 0 517500 -8.1938715 -8.1938715 -3.3967126e-05 0.00012608398 -0.00022122758 -6.7577789e-06 -8.1938715 0 517561 -8.1938715 -8.1938715 4.4559935e-05 0.00020066643 -8.0900453e-05 1.3913831e-05 -8.1938715 0 Loop time of 7.58972 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19387081415 -8.1938714679 -8.1938714679 Force two-norm initial, final = 0.00993967 5.9028e-07 Force max component initial, final = 0.00737058 5.38865e-07 Final line search alpha, max atom move = 1 5.38865e-07 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0537 | 7.0537 | 7.0537 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 1.53 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.01 Other | | 0.4187 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 517561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517561 -8.1915088 -8.1915088 4.4126476 2.1179834 -1.2962794 12.416239 -8.1915088 0 517600 -8.1915948 -8.1915948 0.087937137 0.41522441 0.065759993 -0.21717299 -8.1915948 0 517700 -8.1916011 -8.1916011 0.23696686 -0.26858478 0.3277857 0.65169966 -8.1916011 0 517800 -8.1916016 -8.1916016 0.031268797 0.062708769 0.053617632 -0.022520009 -8.1916016 0 517900 -8.1916016 -8.1916016 0.020136638 -0.010232114 -0.02537082 0.096012847 -8.1916016 0 518000 -8.1916017 -8.1916017 0.0100365 0.010745843 0.0066281924 0.012735465 -8.1916017 0 518100 -8.1916017 -8.1916017 0.0094718993 0.014108135 0.0069291926 0.0073783702 -8.1916017 0 518200 -8.1916017 -8.1916017 0.0014128805 0.0045650396 0.0053234849 -0.0056498829 -8.1916017 0 518300 -8.1916017 -8.1916017 -0.00096620748 0.0018483223 -0.0063517493 0.0016048046 -8.1916017 0 518316 -8.1916017 -8.1916017 -0.00027055244 -8.6944521e-05 -0.00010542667 -0.00061928614 -8.1916017 0 Loop time of 12.0245 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 = -8.19150877376 -8.19160167294 -8.19160167294 Force two-norm initial, final = 0.0348055 2.19246e-06 Force max component initial, final = 0.033345 1.66309e-06 Final line search alpha, max atom move = 1 1.66309e-06 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 91.63 Neigh | 0.027203 | 0.027203 | 0.027203 | 0.0 | 0.23 Comm | 0.2253 | 0.2253 | 0.2253 | 0.0 | 1.87 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.18 Other | | 0.732 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 518316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518316 -8.1871253 -8.1871253 8.349893 1.2073735 -0.12365628 23.965962 -8.1871253 0 518400 -8.1874499 -8.1874499 0.17145249 -0.41332461 0.19929223 0.72838985 -8.1874499 0 518500 -8.1874533 -8.1874533 0.007324305 0.014864736 0.0084206012 -0.0013124219 -8.1874533 0 518600 -8.1874534 -8.1874534 0.0028112915 -0.023826496 0.012345895 0.019914475 -8.1874534 0 518700 -8.1874534 -8.1874534 0.0018888901 0.0021568247 0.0020131857 0.00149666 -8.1874534 0 518800 -8.1874534 -8.1874534 -0.0027766151 -0.0043254764 -0.0017965113 -0.0022078577 -8.1874534 0 518900 -8.1874534 -8.1874534 0.00032219644 0.00037687531 0.00032714148 0.00026257253 -8.1874534 0 519000 -8.1874534 -8.1874534 -2.4768883e-05 -1.5946005e-05 -3.384656e-05 -2.4514084e-05 -8.1874534 0 519018 -8.1874534 -8.1874534 -1.1847306e-05 -1.9183974e-05 -1.4804899e-05 -1.5530433e-06 -8.1874534 0 Loop time of 11.1939 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18712530949 -8.18745335547 -8.18745335547 Force two-norm initial, final = 0.066015 6.91021e-08 Force max component initial, final = 0.0643744 5.15513e-08 Final line search alpha, max atom move = 1 5.15513e-08 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 92.96 Neigh | 0.069004 | 0.069004 | 0.069004 | 0.0 | 0.62 Comm | 0.26425 | 0.26425 | 0.26425 | 0.0 | 2.36 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.20 Other | | 0.4327 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 17 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 : 519018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519018 -8.1816568 -8.1816568 10.8211 0.10760563 0.72595568 31.629739 -8.1816568 0 519100 -8.1822011 -8.1822011 0.039638648 0.050841411 0.041635436 0.026439098 -8.1822011 0 519200 -8.1822043 -8.1822043 -0.019549019 -0.03543415 -0.032432699 0.009219792 -8.1822043 0 519300 -8.1822044 -8.1822044 -0.011986173 0.012790535 0.010293931 -0.059042985 -8.1822044 0 519400 -8.1822044 -8.1822044 0.024978516 0.022360777 0.06349084 -0.010916068 -8.1822044 0 519500 -8.1822044 -8.1822044 -0.0060332308 -0.018429111 -0.0015391647 0.0018685835 -8.1822044 0 519600 -8.1822044 -8.1822044 -3.0921178e-05 -0.00065006658 0.0010654738 -0.00050817073 -8.1822044 0 519700 -8.1822044 -8.1822044 0.0003144867 -1.9923879e-05 0.0003171234 0.00064626059 -8.1822044 0 519773 -8.1822044 -8.1822044 0.00027632174 0.00019266531 0.00037713675 0.00025916314 -8.1822044 0 Loop time of 12.0018 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 = -8.18165680357 -8.18220439682 -8.18220439682 Force two-norm initial, final = 0.0870325 1.35408e-06 Force max component initial, final = 0.0849883 1.01376e-06 Final line search alpha, max atom move = 1 1.01376e-06 Iterations, force evaluations = 755 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 89.06 Neigh | 0.033734 | 0.033734 | 0.033734 | 0.0 | 0.28 Comm | 0.32756 | 0.32756 | 0.32756 | 0.0 | 2.73 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.18 Other | | 0.9299 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 519773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519773 -8.1759626 -8.1759626 11.700254 -0.95392062 1.2287898 34.825893 -8.1759626 0 519800 -8.1765614 -8.1765614 0.2908371 0.46194615 -0.011350086 0.42191523 -8.1765614 0 519900 -8.1766066 -8.1766066 -0.038396047 -0.23864748 0.014431298 0.10902804 -8.1766066 0 520000 -8.1766078 -8.1766078 0.025296132 -0.25443987 0.21933255 0.11099572 -8.1766078 0 520100 -8.1766081 -8.1766081 -0.0011815177 -0.034919018 0.11819028 -0.086815816 -8.1766081 0 520200 -8.1766083 -8.1766083 0.055517565 0.0073936887 0.043797599 0.11536141 -8.1766083 0 520300 -8.1766083 -8.1766083 0.0032300739 -0.0010424633 0.00066101268 0.010071672 -8.1766083 0 520400 -8.1766083 -8.1766083 4.4766443e-05 0.00016277588 0.0004119674 -0.00044044396 -8.1766083 0 520420 -8.1766083 -8.1766083 -0.00011619777 -0.00011738438 -8.5828393e-05 -0.00014538053 -8.1766083 0 Loop time of 10.353 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 = -8.17596257444 -8.17660826986 -8.17660826986 Force two-norm initial, final = 0.0958851 5.57416e-07 Force max component initial, final = 0.0936177 3.90782e-07 Final line search alpha, max atom move = 1 3.90782e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6199 | 9.6199 | 9.6199 | 0.0 | 92.92 Neigh | 0.11003 | 0.11003 | 0.11003 | 0.0 | 1.06 Comm | 0.19689 | 0.19689 | 0.19689 | 0.0 | 1.90 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.01 Other | | 0.4245 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 520420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520420 -8.1705706 -8.1705706 11.493316 -1.5577835 1.4299865 34.607745 -8.1705706 0 520500 -8.1711906 -8.1711906 0.051695112 0.0019380858 0.14361093 0.0095363193 -8.1711906 0 520600 -8.1711981 -8.1711981 -0.038052922 -0.14821582 -0.0064285722 0.04048563 -8.1711981 0 520700 -8.1711982 -8.1711982 0.1460815 0.12110224 0.17058596 0.1465563 -8.1711982 0 520800 -8.1711983 -8.1711983 0.018388295 0.032890787 0.02510745 -0.0028333512 -8.1711983 0 520900 -8.1711983 -8.1711983 -0.0071093402 -0.0048888362 0.015572082 -0.032011266 -8.1711983 0 521000 -8.1711983 -8.1711983 -0.007537827 -0.0075582311 -0.011080675 -0.0039745752 -8.1711983 0 521100 -8.1711983 -8.1711983 0.00040653308 -0.0062692502 -0.0089516482 0.016440498 -8.1711983 0 521200 -8.1711983 -8.1711983 0.00069356988 7.0795177e-05 0.00085683537 0.0011530791 -8.1711983 0 521300 -8.1711983 -8.1711983 0.00018546734 0.00024769902 0.00014368116 0.00016502185 -8.1711983 0 521356 -8.1711983 -8.1711983 -6.5395709e-06 -6.9950773e-06 -4.064362e-06 -8.5592734e-06 -8.1711983 0 Loop time of 14.992 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 = -8.17057061769 -8.17119831281 -8.17119831281 Force two-norm initial, final = 0.0953492 3.76118e-08 Force max component initial, final = 0.0930772 2.30191e-08 Final line search alpha, max atom move = 1 2.30191e-08 Iterations, force evaluations = 936 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.168 | 14.168 | 14.168 | 0.0 | 94.51 Neigh | 0.01602 | 0.01602 | 0.01602 | 0.0 | 0.11 Comm | 0.17567 | 0.17567 | 0.17567 | 0.0 | 1.17 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.022402 | 0.022402 | 0.022402 | 0.0 | 0.15 Other | | 0.6092 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 521356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521356 -8.1691471 -8.1691471 3.9890909 0.9087841 -1.0136471 12.072136 -8.1691471 0 521400 -8.1692209 -8.1692209 -0.19317521 -0.12366041 -0.41767802 -0.038187208 -8.1692209 0 521500 -8.169228 -8.169228 0.014863772 0.042084951 -0.095021243 0.097527609 -8.169228 0 521600 -8.1692293 -8.1692293 -0.075127438 -0.086151883 -0.026234454 -0.11299598 -8.1692293 0 521700 -8.1692295 -8.1692295 0.031636797 0.026778656 0.053155808 0.014975926 -8.1692295 0 521800 -8.1692296 -8.1692296 0.0030234022 0.0027431047 -0.0017022343 0.0080293363 -8.1692296 0 521843 -8.1692296 -8.1692296 -0.00068244612 -0.0010747501 -0.00086992835 -0.00010265989 -8.1692296 0 Loop time of 7.73298 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16914707195 -8.16922958337 -8.16922958337 Force two-norm initial, final = 0.0334027 4.77216e-06 Force max component initial, final = 0.0324843 2.89252e-06 Final line search alpha, max atom move = 1 2.89252e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.318 | 7.318 | 7.318 | 0.0 | 94.63 Neigh | 0.040664 | 0.040664 | 0.040664 | 0.0 | 0.53 Comm | 0.1972 | 0.1972 | 0.1972 | 0.0 | 2.55 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.01 Other | | 0.1759 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 521843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521843 -8.1637399 -8.1637399 10.685989 -1.6916837 1.1127378 32.636914 -8.1637399 0 521900 -8.1642747 -8.1642747 1.3685283 1.0234113 1.4006365 1.6815369 -8.1642747 0 522000 -8.1642877 -8.1642877 -0.061242677 -0.19599169 -0.032511791 0.044775447 -8.1642877 0 522100 -8.1642895 -8.1642895 -0.070872812 -0.043651396 -0.17106776 0.0021007197 -8.1642895 0 522200 -8.1642907 -8.1642907 -0.59587837 -0.72469697 -0.81154213 -0.25139602 -8.1642907 0 522300 -8.1642923 -8.1642923 0.010661559 0.028738245 0.068358737 -0.065112306 -8.1642923 0 522400 -8.1642923 -8.1642923 0.017506931 0.019766134 0.021625762 0.011128896 -8.1642923 0 522500 -8.1642923 -8.1642923 0.0031588084 -0.0038204205 -0.0023484099 0.015645255 -8.1642923 0 522600 -8.1642923 -8.1642923 5.1232132e-05 -0.0040058134 0.0053046895 -0.0011451797 -8.1642923 0 522700 -8.1642923 -8.1642923 0.0001928113 0.00017859145 0.00021061804 0.00018922439 -8.1642923 0 522800 -8.1642923 -8.1642923 4.0582685e-06 2.1339986e-06 5.6802148e-06 4.360592e-06 -8.1642923 0 522846 -8.1642923 -8.1642923 -3.0340959e-07 -1.1015331e-06 4.0404546e-07 -2.1274113e-07 -8.1642923 0 Loop time of 15.8924 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 = -8.16373988176 -8.16429230805 -8.16429230805 Force two-norm initial, final = 0.0899116 4.151e-09 Force max component initial, final = 0.0878377 2.96632e-09 Final line search alpha, max atom move = 1 2.96632e-09 Iterations, force evaluations = 1003 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.57 | 14.57 | 14.57 | 0.0 | 91.68 Neigh | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.78 Comm | 0.36776 | 0.36776 | 0.36776 | 0.0 | 2.31 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.018517 | 0.018517 | 0.018517 | 0.0 | 0.12 Other | | 0.8117 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 522846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522846 -8.1596104 -8.1596104 9.2784359 -1.7801717 1.0380505 28.577429 -8.1596104 0 522900 -8.1600194 -8.1600194 0.42214313 0.74007332 -0.61918986 1.1455459 -8.1600194 0 523000 -8.1600355 -8.1600355 -0.17553374 -0.18059396 -0.23568197 -0.1103253 -8.1600355 0 523100 -8.160036 -8.160036 0.11088118 0.097673084 0.023110737 0.21185971 -8.160036 0 523200 -8.1600362 -8.1600362 0.017216768 0.022348751 0.037658678 -0.0083571246 -8.1600362 0 523300 -8.1600363 -8.1600363 0.011806757 0.027071178 0.010529344 -0.0021802519 -8.1600363 0 523400 -8.1600363 -8.1600363 0.0080788142 0.015980995 0.00099892328 0.0072565238 -8.1600363 0 523500 -8.1600363 -8.1600363 -0.00059928167 0.0045719386 -0.0017877731 -0.0045820105 -8.1600363 0 523600 -8.1600363 -8.1600363 -0.00061365719 -0.00074112405 -0.00054150903 -0.00055833849 -8.1600363 0 523611 -8.1600363 -8.1600363 -3.7122563e-05 -8.8012588e-05 -0.00010168004 7.8324934e-05 -8.1600363 0 Loop time of 12.1752 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15961044802 -8.16003633467 -8.16003633467 Force two-norm initial, final = 0.0787735 4.70573e-07 Force max component initial, final = 0.0769501 2.73902e-07 Final line search alpha, max atom move = 1 2.73902e-07 Iterations, force evaluations = 765 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.227 | 11.227 | 11.227 | 0.0 | 92.21 Neigh | 0.055594 | 0.055594 | 0.055594 | 0.0 | 0.46 Comm | 0.28264 | 0.28264 | 0.28264 | 0.0 | 2.32 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.01 Other | | 0.6078 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 523611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523611 -8.156186 -8.156186 7.7745044 -1.6722781 0.91021593 24.085575 -8.156186 0 523700 -8.1564895 -8.1564895 -0.016868706 -0.28803471 -0.1741239 0.41155249 -8.1564895 0 523800 -8.1564916 -8.1564916 -0.049874587 -0.069899077 -0.091622938 0.011898254 -8.1564916 0 523900 -8.1564916 -8.1564916 -0.006760248 0.0067262145 -0.019349995 -0.0076569631 -8.1564916 0 524000 -8.1564916 -8.1564916 -0.00095500255 -0.00045317242 -0.0014663045 -0.00094553079 -8.1564916 0 524100 -8.1564916 -8.1564916 -0.0015227174 -0.00024982058 -0.0028847055 -0.0014336262 -8.1564916 0 524200 -8.1564916 -8.1564916 -2.1495882e-05 -3.9437886e-05 -4.7902232e-06 -2.0259536e-05 -8.1564916 0 524300 -8.1564916 -8.1564916 -1.361558e-06 -3.6772679e-06 7.7056325e-07 -1.1779692e-06 -8.1564916 0 524321 -8.1564916 -8.1564916 -7.0584395e-07 4.2965013e-07 -1.9928881e-06 -5.5429391e-07 -8.1564916 0 Loop time of 11.2885 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15618598851 -8.15649161583 -8.15649161583 Force two-norm initial, final = 0.0664218 6.56338e-09 Force max component initial, final = 0.0648839 5.3705e-09 Final line search alpha, max atom move = 0.5 2.68525e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 93.15 Neigh | 0.028533 | 0.028533 | 0.028533 | 0.0 | 0.25 Comm | 0.24733 | 0.24733 | 0.24733 | 0.0 | 2.19 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.01 Other | | 0.4956 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 524321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524321 -8.153447 -8.153447 6.1942456 -1.5501613 0.73459661 19.398301 -8.153447 0 524400 -8.1536466 -8.1536466 0.010970099 -0.36805673 0.20936389 0.19160314 -8.1536466 0 524500 -8.1536483 -8.1536483 0.081380901 0.14483297 0.11757581 -0.018266077 -8.1536483 0 524600 -8.1536483 -8.1536483 -0.0014690317 -0.00044442381 3.4999541e-05 -0.0039976709 -8.1536483 0 524700 -8.1536483 -8.1536483 -0.00016179349 -0.0003977068 0.00015812155 -0.00024579522 -8.1536483 0 524800 -8.1536483 -8.1536483 -3.9292597e-05 7.5950364e-05 -0.00017593829 -1.7889865e-05 -8.1536483 0 524900 -8.1536483 -8.1536483 5.174336e-06 5.5336947e-06 1.1336851e-06 8.8556282e-06 -8.1536483 0 525000 -8.1536483 -8.1536483 2.0299813e-06 1.9690289e-06 3.6712073e-06 4.4970754e-07 -8.1536483 0 525027 -8.1536483 -8.1536483 3.6038354e-10 2.9969132e-10 -7.9150575e-11 8.6060987e-10 -8.1536483 0 Loop time of 11.2147 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15344702241 -8.1536483022 -8.1536483022 Force two-norm initial, final = 0.0535388 1.6227e-10 Force max component initial, final = 0.0522772 4.13866e-11 Final line search alpha, max atom move = 0.5 2.06933e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.742 | 10.742 | 10.742 | 0.0 | 95.79 Neigh | 0.030023 | 0.030023 | 0.030023 | 0.0 | 0.27 Comm | 0.14511 | 0.14511 | 0.14511 | 0.0 | 1.29 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.2957 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 525027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525027 -8.1513601 -8.1513601 4.7011822 -1.2775338 0.56725635 14.813824 -8.1513601 0 525100 -8.1514727 -8.1514727 0.24821241 0.12845091 0.3853319 0.23085444 -8.1514727 0 525200 -8.1514761 -8.1514761 0.09444477 0.16209427 0.047814842 0.073425199 -8.1514761 0 525300 -8.1514772 -8.1514772 0.17628957 0.21836415 0.040646517 0.26985805 -8.1514772 0 525400 -8.1514791 -8.1514791 0.16440757 -0.25007094 0.44629506 0.2969986 -8.1514791 0 525500 -8.1514795 -8.1514795 0.024621599 -0.017818577 0.070142834 0.021540541 -8.1514795 0 525600 -8.1514795 -8.1514795 -0.0027862755 -0.003163066 -0.0030458471 -0.0021499134 -8.1514795 0 525700 -8.1514795 -8.1514795 0.00060310971 0.00097071549 0.00013797718 0.00070063646 -8.1514795 0 525800 -8.1514795 -8.1514795 5.5107213e-05 6.1583093e-05 -0.00023284984 0.00033658839 -8.1514795 0 525835 -8.1514795 -8.1514795 -2.9520009e-05 -6.107508e-05 -0.00010884583 8.1360884e-05 -8.1514795 0 Loop time of 12.7731 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 = -8.15136005448 -8.15147948703 -8.15147948703 Force two-norm initial, final = 0.0409091 4.22028e-07 Force max component initial, final = 0.0399351 2.93493e-07 Final line search alpha, max atom move = 1 2.93493e-07 Iterations, force evaluations = 808 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 95.66 Neigh | 0.0067565 | 0.0067565 | 0.0067565 | 0.0 | 0.05 Comm | 0.1815 | 0.1815 | 0.1815 | 0.0 | 1.42 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0016634 | 0.0016634 | 0.0016634 | 0.0 | 0.01 Other | | 0.3637 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 525835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525835 -8.1498987 -8.1498987 3.313237 -0.89774253 0.41513969 10.422314 -8.1498987 0 525900 -8.1499584 -8.1499584 -0.03732453 0.02812539 -0.1374457 -0.0026532845 -8.1499584 0 526000 -8.1499587 -8.1499587 -0.0046003122 0.0080975912 -0.00052079582 -0.021377732 -8.1499587 0 526100 -8.1499587 -8.1499587 -0.0032220547 -0.0084604521 -0.0061950043 0.0049892924 -8.1499587 0 526200 -8.1499587 -8.1499587 -0.0004993218 -0.00046310858 -0.00053553133 -0.00049932549 -8.1499587 0 526219 -8.1499587 -8.1499587 0.00011211092 0.00027225774 -3.3435989e-06 6.741863e-05 -8.1499587 0 Loop time of 6.10241 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14989873263 -8.14995872878 -8.14995872878 Force two-norm initial, final = 0.0287815 1.08817e-06 Force max component initial, final = 0.0281035 7.34278e-07 Final line search alpha, max atom move = 1 7.34278e-07 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3501 | 5.3501 | 5.3501 | 0.0 | 87.67 Neigh | 0.0053132 | 0.0053132 | 0.0053132 | 0.0 | 0.09 Comm | 0.15292 | 0.15292 | 0.15292 | 0.0 | 2.51 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.01 Other | | 0.5931 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 526219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526219 -8.1490416 -8.1490416 1.9455659 -0.53643552 0.2660639 6.1070694 -8.1490416 0 526300 -8.1490618 -8.1490618 0.12283497 0.32333734 -0.081250388 0.12641794 -8.1490618 0 526400 -8.1490627 -8.1490627 0.0038578319 -0.00054956875 0.0066981448 0.0054249195 -8.1490627 0 526500 -8.1490627 -8.1490627 0.00034672892 4.9698247e-05 0.00066309839 0.00032739012 -8.1490627 0 526564 -8.1490627 -8.1490627 0.00067209785 0.00032381795 0.00066717009 0.0010253055 -8.1490627 0 Loop time of 5.49055 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14904162907 -8.14906268534 -8.14906268534 Force two-norm initial, final = 0.0168726 3.46727e-06 Force max component initial, final = 0.0164705 2.76522e-06 Final line search alpha, max atom move = 1 2.76522e-06 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1084 | 5.1084 | 5.1084 | 0.0 | 93.04 Neigh | 0.040658 | 0.040658 | 0.040658 | 0.0 | 0.74 Comm | 0.029097 | 0.029097 | 0.029097 | 0.0 | 0.53 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.3116 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 526564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526564 -8.1487678 -8.1487678 0.5834841 -0.24804334 0.085065423 1.9134302 -8.1487678 0 526600 -8.1487699 -8.1487699 0.11743994 0.3399178 0.11111224 -0.098710235 -8.1487699 0 526700 -8.1487699 -8.1487699 0.0019068605 -0.011399579 0.0066874077 0.010432753 -8.1487699 0 526731 -8.1487699 -8.1487699 -0.00010645628 -0.00038421943 -0.00024446572 0.00030931631 -8.1487699 0 Loop time of 2.6589 on 1 procs for 167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14876775627 -8.14876991931 -8.14876991931 Force two-norm initial, final = 0.00531387 1.91601e-06 Force max component initial, final = 0.00516101 1.03638e-06 Final line search alpha, max atom move = 1 1.03638e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3807 | 2.3807 | 2.3807 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061433 | 0.0061433 | 0.0061433 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Other | | 0.2717 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 526731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526731 -8.1490733 -8.1490733 -0.70285055 0.11533583 -0.070564368 -2.1533231 -8.1490733 0 526800 -8.1490758 -8.1490758 -0.00042395995 0.0026022707 0.0023913462 -0.0062654967 -8.1490758 0 526900 -8.1490759 -8.1490759 -0.0020316134 -0.002387203 -0.00047326294 -0.0032343744 -8.1490759 0 526944 -8.1490759 -8.1490759 0.00023612929 0.00028254635 0.00040841707 1.7424451e-05 -8.1490759 0 Loop time of 3.36671 on 1 procs for 213 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14907329523 -8.14907585721 -8.14907585721 Force two-norm initial, final = 0.00592319 1.56582e-06 Force max component initial, final = 0.00580826 1.1016e-06 Final line search alpha, max atom move = 1 1.1016e-06 Iterations, force evaluations = 213 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0766 | 3.0766 | 3.0766 | 0.0 | 91.38 Neigh | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.04 Comm | 0.048676 | 0.048676 | 0.048676 | 0.0 | 1.45 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.01 Other | | 0.2396 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 526944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526944 -8.1499689 -8.1499689 -1.9542826 0.42750528 -0.23787215 -6.052481 -8.1499689 0 527000 -8.1499901 -8.1499901 -0.081617015 -0.048062149 0.21209714 -0.40888603 -8.1499901 0 527100 -8.1499904 -8.1499904 -0.00084436048 0.0056304144 0.01731704 -0.025480536 -8.1499904 0 527200 -8.1499904 -8.1499904 -0.004796938 -0.0033632958 -0.0046641532 -0.0063633648 -8.1499904 0 527299 -8.1499904 -8.1499904 -3.0760583e-07 -7.5920442e-06 1.0930235e-05 -4.2610083e-06 -8.1499904 0 Loop time of 5.63153 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14996891871 -8.14999040713 -8.14999040713 Force two-norm initial, final = 0.0166886 5.25031e-07 Force max component initial, final = 0.016325 1.13952e-07 Final line search alpha, max atom move = 0.5 5.6976e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4214 | 5.4214 | 5.4214 | 0.0 | 96.27 Neigh | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.02 Comm | 0.054053 | 0.054053 | 0.054053 | 0.0 | 0.96 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Other | | 0.1539 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 527299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527299 -8.1514726 -8.1514726 -3.1461613 0.78174066 -0.36870645 -9.851518 -8.1514726 0 527300 -8.1514752 -8.1514752 1.320047 2.271361 1.8287713 -0.13999121 -8.1514752 0 527400 -8.1515306 -8.1515306 -0.15432389 -0.66402567 0.14872814 0.052325873 -8.1515306 0 527500 -8.1515311 -8.1515311 -0.043554323 0.017980477 -0.098682093 -0.049961354 -8.1515311 0 527600 -8.1515311 -8.1515311 -0.0030297604 0.0093104337 -0.0004082788 -0.017991436 -8.1515311 0 527700 -8.1515311 -8.1515311 0.00085054704 0.001118212 0.00065779438 0.00077563477 -8.1515311 0 527715 -8.1515311 -8.1515311 0.00055731621 0.00033066055 0.00043190651 0.00090938158 -8.1515311 0 Loop time of 6.61852 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 = -8.15147258883 -8.15153108005 -8.15153108005 Force two-norm initial, final = 0.0271854 2.87002e-06 Force max component initial, final = 0.0265689 2.45253e-06 Final line search alpha, max atom move = 1 2.45253e-06 Iterations, force evaluations = 416 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3146 | 6.3146 | 6.3146 | 0.0 | 95.41 Neigh | 0.02041 | 0.02041 | 0.02041 | 0.0 | 0.31 Comm | 0.036191 | 0.036191 | 0.036191 | 0.0 | 0.55 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.01 Other | | 0.2462 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 527715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527715 -8.1536069 -8.1536069 -4.3283403 1.0896015 -0.49558721 -13.579035 -8.1536069 0 527800 -8.1537165 -8.1537165 -0.51328724 -0.49009978 -0.93831134 -0.11145061 -8.1537165 0 527900 -8.1537193 -8.1537193 -0.17725658 0.0041660855 -0.47781898 -0.058116851 -8.1537193 0 528000 -8.1537199 -8.1537199 0.00079150365 0.1467319 -0.18586531 0.041507922 -8.1537199 0 528100 -8.1537206 -8.1537206 -0.080743693 -0.17937882 -0.01847579 -0.044376465 -8.1537206 0 528200 -8.1537206 -8.1537206 -0.0028494376 0.0012722349 -0.0051670908 -0.0046534571 -8.1537206 0 528300 -8.1537206 -8.1537206 -3.4646505e-05 -8.5441409e-05 8.6432409e-06 -2.7141346e-05 -8.1537206 0 528400 -8.1537206 -8.1537206 -5.7399507e-07 -2.0491663e-07 -1.2227477e-06 -2.9432085e-07 -8.1537206 0 528488 -8.1537206 -8.1537206 9.0520066e-08 8.4567747e-08 2.1174035e-08 1.6581841e-07 -8.1537206 0 Loop time of 12.2834 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15360694773 -8.15372063325 -8.15372063325 Force two-norm initial, final = 0.0374765 6.78091e-10 Force max component initial, final = 0.0366151 4.47118e-10 Final line search alpha, max atom move = 1 4.47118e-10 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 93.51 Neigh | 0.042186 | 0.042186 | 0.042186 | 0.0 | 0.34 Comm | 0.1474 | 0.1474 | 0.1474 | 0.0 | 1.20 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0016758 | 0.0016758 | 0.0016758 | 0.0 | 0.01 Other | | 0.6054 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 528488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528488 -8.1563984 -8.1563984 -5.5211198 1.295393 -0.62474307 -17.234009 -8.1563984 0 528500 -8.1565474 -8.1565474 0.16135817 -0.44192349 -0.034258543 0.96025655 -8.1565474 0 528600 -8.1565852 -8.1565852 -0.028495786 -0.061535846 -0.028380005 0.0044284933 -8.1565852 0 528700 -8.1565854 -8.1565854 -0.038496975 -0.012210861 -0.055309147 -0.047970916 -8.1565854 0 528800 -8.1565854 -8.1565854 -0.013358371 0.015752943 -0.014305964 -0.041522092 -8.1565854 0 528900 -8.1565854 -8.1565854 -0.00077919949 -0.0055538094 -0.0015125871 0.004728798 -8.1565854 0 529000 -8.1565854 -8.1565854 0.001686287 0.00093614709 0.0020577284 0.0020649854 -8.1565854 0 529100 -8.1565854 -8.1565854 4.8841473e-05 0.00022035677 -9.7924601e-05 2.4092246e-05 -8.1565854 0 529200 -8.1565854 -8.1565854 4.3761777e-05 -1.1672519e-05 0.00011101119 3.1946657e-05 -8.1565854 0 529232 -8.1565854 -8.1565854 -1.0681895e-06 5.3471466e-06 7.1737155e-05 -8.0288871e-05 -8.1565854 0 Loop time of 11.7784 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1563984443 -8.15658544639 -8.15658544639 Force two-norm initial, final = 0.0475476 3.03786e-07 Force max component initial, final = 0.0464588 2.16439e-07 Final line search alpha, max atom move = 1 2.16439e-07 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 94.86 Neigh | 0.049085 | 0.049085 | 0.049085 | 0.0 | 0.42 Comm | 0.18271 | 0.18271 | 0.18271 | 0.0 | 1.55 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.15 Other | | 0.3559 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 529232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529232 -8.1598688 -8.1598688 -6.7084553 1.3858869 -0.74663686 -20.764616 -8.1598688 0 529300 -8.1601401 -8.1601401 -0.23285717 -0.42416669 0.073920779 -0.3483256 -8.1601401 0 529400 -8.1601447 -8.1601447 -0.10958968 -0.053014298 0.029284841 -0.30503959 -8.1601447 0 529500 -8.1601453 -8.1601453 0.015257246 -0.0016128564 -0.14110979 0.18849438 -8.1601453 0 529600 -8.1601459 -8.1601459 0.012353087 0.020189393 -0.0038865598 0.020756428 -8.1601459 0 529700 -8.160146 -8.160146 0.0056315681 0.0092649427 0.00034875419 0.0072810074 -8.160146 0 529800 -8.160146 -8.160146 5.9397258e-05 0.00027683162 1.0217448e-05 -0.0001088573 -8.160146 0 529900 -8.160146 -8.160146 -9.5783064e-05 0.00016007879 -6.9880735e-05 -0.00037754725 -8.160146 0 529946 -8.160146 -8.160146 6.2130262e-06 5.7317747e-05 2.103008e-05 -5.9708749e-05 -8.160146 0 Loop time of 11.3573 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 = -8.15986882508 -8.16014597714 -8.16014597714 Force two-norm initial, final = 0.0572568 2.30486e-07 Force max component initial, final = 0.0559585 1.60909e-07 Final line search alpha, max atom move = 1 1.60909e-07 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.434 | 10.434 | 10.434 | 0.0 | 91.87 Neigh | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.93 Comm | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.78 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 0.6129 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 529946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529946 -8.1640291 -8.1640291 -7.813922 1.4352726 -0.8314313 -24.045607 -8.1640291 0 530000 -8.1643831 -8.1643831 2.1317076 1.2716232 1.4902033 3.6332961 -8.1643831 0 530100 -8.1644033 -8.1644033 -0.079164155 0.66145125 -0.74008691 -0.1588568 -8.1644033 0 530200 -8.1644067 -8.1644067 0.18460717 0.16921876 0.3028125 0.081790247 -8.1644067 0 530300 -8.164408 -8.164408 -0.67088095 -0.7371953 -0.41335271 -0.86209485 -8.164408 0 530400 -8.1644085 -8.1644085 -0.012466684 0.010581443 -0.0049343578 -0.043047138 -8.1644085 0 530500 -8.1644085 -8.1644085 -0.0023737286 -0.0080579555 -0.0078005179 0.0087372876 -8.1644085 0 530600 -8.1644085 -8.1644085 0.0042881971 0.010202129 0.010878948 -0.0082164854 -8.1644085 0 530700 -8.1644085 -8.1644085 0.0028291395 0.0015471022 0.0058181273 0.0011221891 -8.1644085 0 530800 -8.1644085 -8.1644085 -0.00016569718 -0.00025243592 5.5054738e-05 -0.00029971036 -8.1644085 0 530854 -8.1644085 -8.1644085 -0.00050465291 -0.00078633324 5.2074056e-05 -0.00077969956 -8.1644085 0 Loop time of 14.4683 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 = -8.1640291458 -8.16440851663 -8.16440851663 Force two-norm initial, final = 0.0662747 3.00038e-06 Force max component initial, final = 0.0647754 2.11721e-06 Final line search alpha, max atom move = 1 2.11721e-06 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.337 | 13.337 | 13.337 | 0.0 | 92.18 Neigh | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.84 Comm | 0.3771 | 0.3771 | 0.3771 | 0.0 | 2.61 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.15 Other | | 0.6102 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 530854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530854 -8.1688565 -8.1688565 -8.8344083 1.3257489 -0.89054934 -26.938425 -8.1688565 0 530900 -8.1693192 -8.1693192 1.2242414 0.89715448 0.71212269 2.0634471 -8.1693192 0 531000 -8.1693411 -8.1693411 -0.16524433 0.033703441 -0.21938686 -0.31004957 -8.1693411 0 531100 -8.1693417 -8.1693417 -0.081153062 -0.074100409 0.036460856 -0.20581963 -8.1693417 0 531200 -8.169342 -8.169342 -0.073945152 -0.056915606 -0.15865275 -0.0062670992 -8.169342 0 531300 -8.1693421 -8.1693421 0.0021967028 0.0068617086 0.0077653509 -0.0080369511 -8.1693421 0 531400 -8.1693421 -8.1693421 8.9110628e-05 0.00024847242 -0.00030185213 0.00032071159 -8.1693421 0 531500 -8.1693421 -8.1693421 5.2397628e-05 6.0120031e-05 0.00010119082 -4.1179656e-06 -8.1693421 0 531560 -8.1693421 -8.1693421 -6.4171032e-10 -1.4602133e-08 1.8168778e-08 -5.4917755e-09 -8.1693421 0 Loop time of 11.2728 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16885648196 -8.16934211876 -8.16934211876 Force two-norm initial, final = 0.0742038 1.6359e-09 Force max component initial, final = 0.072536 3.8861e-10 Final line search alpha, max atom move = 0.5 1.94305e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 90.84 Neigh | 0.13568 | 0.13568 | 0.13568 | 0.0 | 1.20 Comm | 0.23923 | 0.23923 | 0.23923 | 0.0 | 2.12 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0015099 | 0.0015099 | 0.0015099 | 0.0 | 0.01 Other | | 0.6564 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531560 -8.1742643 -8.1742643 -9.6330316 1.0339588 -0.86874273 -29.064311 -8.1742643 0 531600 -8.174816 -8.174816 -1.0884865 -0.8890573 -1.4473663 -0.92903607 -8.174816 0 531700 -8.174839 -8.174839 0.38129776 0.45075322 0.18387708 0.50926298 -8.174839 0 531800 -8.1748394 -8.1748394 0.012489348 -0.029695667 0.013116172 0.054047539 -8.1748394 0 531900 -8.1748395 -8.1748395 -0.050941766 -0.047650593 -0.15974899 0.054574286 -8.1748395 0 532000 -8.1748396 -8.1748396 -0.012249352 -0.005552293 -0.0058973359 -0.025298427 -8.1748396 0 532100 -8.1748396 -8.1748396 -0.00068395728 5.1101187e-06 0.0023452328 -0.0044022148 -8.1748396 0 532200 -8.1748396 -8.1748396 0.00024145018 0.00050209857 0.0024094226 -0.0021871706 -8.1748396 0 532300 -8.1748396 -8.1748396 -0.00020715016 -0.000262851 -0.000258005 -0.00010059449 -8.1748396 0 532361 -8.1748396 -8.1748396 -0.00016919935 -0.00016108806 -0.00019100325 -0.00015550673 -8.1748396 0 Loop time of 12.7411 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 = -8.17426429738 -8.17483957326 -8.17483957326 Force two-norm initial, final = 0.0800104 8.19279e-07 Force max component initial, final = 0.0782217 5.13816e-07 Final line search alpha, max atom move = 1 5.13816e-07 Iterations, force evaluations = 801 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.037 | 12.037 | 12.037 | 0.0 | 94.47 Neigh | 0.071626 | 0.071626 | 0.071626 | 0.0 | 0.56 Comm | 0.18874 | 0.18874 | 0.18874 | 0.0 | 1.48 Output | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.16 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.01 Other | | 0.4214 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 532361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532361 -8.1800346 -8.1800346 -9.9957814 0.5176343 -0.68533495 -29.819643 -8.1800346 0 532400 -8.1806168 -8.1806168 1.9194187 2.8844238 2.3780236 0.4958086 -8.1806168 0 532500 -8.1806494 -8.1806494 0.055912868 0.02984155 0.049877887 0.088019167 -8.1806494 0 532600 -8.1806496 -8.1806496 0.11032546 0.12743324 0.23625378 -0.032710629 -8.1806496 0 532700 -8.1806497 -8.1806497 0.085932936 0.030821751 0.078377303 0.14859975 -8.1806497 0 532800 -8.1806498 -8.1806498 0.031161527 0.018368432 0.035349728 0.039766419 -8.1806498 0 532884 -8.1806498 -8.1806498 0.00016415061 1.9378635e-05 0.00025863467 0.00021443852 -8.1806498 0 Loop time of 8.42322 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 = -8.18003459969 -8.1806497509 -8.1806497509 Force two-norm initial, final = 0.0820472 1.14399e-06 Force max component initial, final = 0.0802126 6.95386e-07 Final line search alpha, max atom move = 1 6.95386e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9475 | 7.9475 | 7.9475 | 0.0 | 94.35 Neigh | 0.090649 | 0.090649 | 0.090649 | 0.0 | 1.08 Comm | 0.056925 | 0.056925 | 0.056925 | 0.0 | 0.68 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.26 Other | | 0.3064 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 532884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532884 -8.1857447 -8.1857447 -9.7007432 -0.36014528 -0.28187638 -28.460208 -8.1857447 0 532900 -8.1862298 -8.1862298 -1.9314936 -5.67229 -1.2265564 1.1043656 -8.1862298 0 533000 -8.1863065 -8.1863065 0.11317272 1.1602989 -0.66774252 -0.15303816 -8.1863065 0 533100 -8.1863095 -8.1863095 0.0012130767 0.029194635 -0.056077842 0.030522437 -8.1863095 0 533200 -8.1863097 -8.1863097 0.00087266148 0.023011847 -0.085416588 0.065022725 -8.1863097 0 533300 -8.1863097 -8.1863097 -0.00058421041 0.0033281127 0.0039800357 -0.0090607797 -8.1863097 0 533400 -8.1863097 -8.1863097 -0.0026153225 -0.0039169525 -0.0043839235 0.00045490844 -8.1863097 0 533500 -8.1863097 -8.1863097 0.0022028958 0.00088929174 0.00067172793 0.0050476678 -8.1863097 0 533600 -8.1863097 -8.1863097 2.6179903e-06 -0.00017979776 -0.00038852485 0.00057617658 -8.1863097 0 533700 -8.1863097 -8.1863097 1.1942436e-05 -0.0001418334 0.00016737244 1.0288263e-05 -8.1863097 0 533727 -8.1863097 -8.1863097 1.3926683e-05 3.9272189e-05 -2.558744e-05 2.8095299e-05 -8.1863097 0 Loop time of 13.5567 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18574474674 -8.18630969859 -8.18630969859 Force two-norm initial, final = 0.0782973 1.47367e-07 Force max component initial, final = 0.0765158 1.0552e-07 Final line search alpha, max atom move = 1 1.0552e-07 Iterations, force evaluations = 843 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.62 | 12.62 | 12.62 | 0.0 | 93.09 Neigh | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.89 Comm | 0.2491 | 0.2491 | 0.2491 | 0.0 | 1.84 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0018232 | 0.0018232 | 0.0018232 | 0.0 | 0.01 Other | | 0.5642 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533727 -8.1907186 -8.1907186 -8.3184894 -1.3575819 0.40513395 -24.00302 -8.1907186 0 533800 -8.191101 -8.191101 -0.097788938 -1.3375444 1.2225969 -0.17841929 -8.191101 0 533900 -8.1911181 -8.1911181 0.028650192 0.10238778 0.016444405 -0.032881605 -8.1911181 0 534000 -8.1911185 -8.1911185 0.014053407 -0.013537159 0.023070503 0.032626876 -8.1911185 0 534100 -8.1911186 -8.1911186 0.011798888 0.011926437 0.001479887 0.021990341 -8.1911186 0 534200 -8.1911186 -8.1911186 0.0073617497 0.00017431504 0.01795377 0.0039571637 -8.1911186 0 534300 -8.1911186 -8.1911186 0.0056633793 0.013746096 0.015676127 -0.012432085 -8.1911186 0 534400 -8.1911186 -8.1911186 0.0010944203 0.0025655029 0.00013316342 0.00058459448 -8.1911186 0 534500 -8.1911186 -8.1911186 0.0017404728 0.0030227175 0.003671356 -0.0014726552 -8.1911186 0 534600 -8.1911186 -8.1911186 -0.0011585395 0.00065801556 -0.00016968696 -0.0039639472 -8.1911186 0 534700 -8.1911186 -8.1911186 -0.0010414571 -0.0015239031 -0.00081561481 -0.00078485343 -8.1911186 0 534775 -8.1911186 -8.1911186 0.00015015939 0.00042918915 0.00012329548 -0.00010200644 -8.1911186 0 Loop time of 16.6999 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19071857559 -8.1911186181 -8.1911186181 Force two-norm initial, final = 0.0661485 1.25287e-06 Force max component initial, final = 0.0645014 1.15277e-06 Final line search alpha, max atom move = 1 1.15277e-06 Iterations, force evaluations = 1048 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 94.42 Neigh | 0.032606 | 0.032606 | 0.032606 | 0.0 | 0.20 Comm | 0.20719 | 0.20719 | 0.20719 | 0.0 | 1.24 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0022333 | 0.0022333 | 0.0022333 | 0.0 | 0.01 Other | | 0.6887 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 18 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 : 534775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534775 -8.1940943 -8.1940943 -5.6011883 -2.4261475 1.4502986 -15.827716 -8.1940943 0 534800 -8.1942505 -8.1942505 0.34817484 0.28160222 0.33318426 0.42973805 -8.1942505 0 534900 -8.1942645 -8.1942645 -0.0070784865 -0.019636269 -0.019512062 0.017912871 -8.1942645 0 535000 -8.1942646 -8.1942646 7.1206979e-05 0.0017455369 -0.0027803701 0.0012484542 -8.1942646 0 535100 -8.1942646 -8.1942646 -0.0017253005 -0.0022219737 -0.0041986798 0.0012447521 -8.1942646 0 535200 -8.1942646 -8.1942646 5.6398843e-05 6.4903231e-05 3.9175692e-05 6.5117607e-05 -8.1942646 0 535300 -8.1942646 -8.1942646 1.5214804e-09 -2.2621556e-07 2.6331461e-08 2.0444854e-07 -8.1942646 0 535356 -8.1942646 -8.1942646 -1.3626131e-09 -1.202373e-09 -2.3490793e-11 -2.8619755e-09 -8.1942646 0 Loop time of 9.25768 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19409428944 -8.19426463621 -8.19426463621 Force two-norm initial, final = 0.0442123 1.49607e-11 Force max component initial, final = 0.042516 7.6882e-12 Final line search alpha, max atom move = 1 7.6882e-12 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8552 | 8.8552 | 8.8552 | 0.0 | 95.65 Neigh | 0.044839 | 0.044839 | 0.044839 | 0.0 | 0.48 Comm | 0.16058 | 0.16058 | 0.16058 | 0.0 | 1.73 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.01 Other | | 0.1956 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535356 -8.1951517 -8.1951517 -1.69473 -3.3368485 2.7712437 -4.5185852 -8.1951517 0 535400 -8.1951654 -8.1951654 0.054686153 0.59682576 0.034443238 -0.46721054 -8.1951654 0 535500 -8.1951658 -8.1951658 0.00063646035 -0.0011742118 0.0013174874 0.0017661054 -8.1951658 0 535600 -8.1951658 -8.1951658 0.0014260419 -0.0025101489 0.003160284 0.0036279906 -8.1951658 0 535638 -8.1951658 -8.1951658 1.97143e-05 8.3639722e-05 -6.5363399e-05 4.0866576e-05 -8.1951658 0 Loop time of 4.4743 on 1 procs for 282 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19515166232 -8.19516576776 -8.19516576776 Force two-norm initial, final = 0.0170447 3.23906e-07 Force max component initial, final = 0.0121347 2.24616e-07 Final line search alpha, max atom move = 1 2.24616e-07 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1765 | 4.1765 | 4.1765 | 0.0 | 93.34 Neigh | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 0.06 Comm | 0.087836 | 0.087836 | 0.087836 | 0.0 | 1.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.041324 | 0.041324 | 0.041324 | 0.0 | 0.92 Other | | 0.1659 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 535638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535638 -8.1937856 -8.1937856 2.4325503 -4.0700104 3.9841333 7.3835279 -8.1937856 0 535700 -8.1938176 -8.1938176 0.44844034 0.30245454 0.86231141 0.18055508 -8.1938176 0 535800 -8.1938201 -8.1938201 0.19022773 0.15853641 0.2259199 0.1862269 -8.1938201 0 535900 -8.1938208 -8.1938208 0.013159726 0.05088001 0.062451677 -0.073852509 -8.1938208 0 536000 -8.1938209 -8.1938209 0.014290037 0.004007536 0.01645302 0.022409555 -8.1938209 0 536100 -8.193821 -8.193821 -0.023040833 -0.030769139 -0.0131412 -0.025212161 -8.193821 0 536200 -8.193821 -8.193821 0.0001101812 0.00017218385 -6.878052e-05 0.00022714026 -8.193821 0 536231 -8.193821 -8.193821 -0.00034187455 -0.00014280791 -0.00048236396 -0.00040045178 -8.193821 0 Loop time of 9.43476 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 = -8.19378564575 -8.19382096574 -8.19382096574 Force two-norm initial, final = 0.0254299 1.72963e-06 Force max component initial, final = 0.0198271 1.29528e-06 Final line search alpha, max atom move = 1 1.29528e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7711 | 8.7711 | 8.7711 | 0.0 | 92.97 Neigh | 0.024481 | 0.024481 | 0.024481 | 0.0 | 0.26 Comm | 0.1768 | 0.1768 | 0.1768 | 0.0 | 1.87 Output | 0.020513 | 0.020513 | 0.020513 | 0.0 | 0.22 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.01 Other | | 0.4405 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 536231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536231 -8.1906274 -8.1906274 5.7930861 -4.3916405 4.7473627 17.023536 -8.1906274 0 536300 -8.1907991 -8.1907991 0.60059488 0.64474987 0.410839 0.74619578 -8.1907991 0 536400 -8.1908007 -8.1908007 0.16789271 0.079490461 0.19623358 0.2279541 -8.1908007 0 536500 -8.1908008 -8.1908008 0.062643346 0.16883947 0.070190283 -0.051099712 -8.1908008 0 536600 -8.1908009 -8.1908009 -0.0035248151 0.00921908 -0.024467073 0.004673548 -8.1908009 0 536700 -8.1908009 -8.1908009 -0.00014798583 0.0033181866 -0.0021495579 -0.0016125862 -8.1908009 0 536800 -8.1908009 -8.1908009 0.0015992076 0.0025986747 2.7924974e-05 0.0021710231 -8.1908009 0 536873 -8.1908009 -8.1908009 0.00011004294 0.00016933106 1.3445552e-05 0.0001473522 -8.1908009 0 Loop time of 10.2553 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19062740116 -8.19080088276 -8.19080088276 Force two-norm initial, final = 0.0499602 6.35783e-07 Force max component initial, final = 0.0457182 4.54941e-07 Final line search alpha, max atom move = 1 4.54941e-07 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6173 | 9.6173 | 9.6173 | 0.0 | 93.78 Neigh | 0.043748 | 0.043748 | 0.043748 | 0.0 | 0.43 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 1.11 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.042127 | 0.042127 | 0.042127 | 0.0 | 0.41 Other | | 0.4384 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 536873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536873 -8.1865874 -8.1865874 7.7946405 -4.2734322 4.9403076 22.717046 -8.1865874 0 536900 -8.1868589 -8.1868589 0.38005738 -0.56302945 1.2825203 0.42068132 -8.1868589 0 537000 -8.1868825 -8.1868825 -0.11910788 0.012039042 -0.18567538 -0.1836873 -8.1868825 0 537100 -8.1868832 -8.1868832 -0.031822169 -0.16848532 -0.013462612 0.086481424 -8.1868832 0 537200 -8.1868834 -8.1868834 -0.090290859 -0.12805854 -0.049966827 -0.092847213 -8.1868834 0 537300 -8.1868835 -8.1868835 0.00067198634 0.00077078032 -0.0014980662 0.0027432449 -8.1868835 0 537400 -8.1868835 -8.1868835 -0.0012719801 -0.00026753635 -0.00081592987 -0.002732474 -8.1868835 0 537500 -8.1868835 -8.1868835 0.00023770793 -5.9516972e-05 0.00024746838 0.00052517238 -8.1868835 0 537579 -8.1868835 -8.1868835 -7.9460419e-10 -5.8196191e-08 5.0337154e-08 5.4752242e-09 -8.1868835 0 Loop time of 11.2446 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18658738205 -8.18688351066 -8.18688351066 Force two-norm initial, final = 0.0649178 9.57257e-09 Force max component initial, final = 0.0610228 2.23001e-09 Final line search alpha, max atom move = 0.5 1.115e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 95.12 Neigh | 0.027039 | 0.027039 | 0.027039 | 0.0 | 0.24 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 1.43 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 0.3592 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 537579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537579 -8.1824057 -8.1824057 8.3797566 -4.0302864 4.6546 24.514956 -8.1824057 0 537600 -8.1827053 -8.1827053 1.8059725 1.4166182 3.1989036 0.80239559 -8.1827053 0 537700 -8.1827422 -8.1827422 -0.060447077 -0.063717889 -0.042962367 -0.074660976 -8.1827422 0 537800 -8.1827423 -8.1827423 -0.01121576 -0.040495431 -0.0092372306 0.01608538 -8.1827423 0 537900 -8.1827424 -8.1827424 0.026064858 0.075389783 0.036289233 -0.033484443 -8.1827424 0 538000 -8.1827424 -8.1827424 0.0037762879 0.0036005498 0.0043741008 0.0033542133 -8.1827424 0 538100 -8.1827424 -8.1827424 0.00017169891 -0.0012997823 0.003000495 -0.001185616 -8.1827424 0 538200 -8.1827424 -8.1827424 -0.0025358696 -0.0050165799 -6.642369e-05 -0.0025246053 -8.1827424 0 538300 -8.1827424 -8.1827424 -4.3819622e-05 0.00021216986 -0.00025761618 -8.6012545e-05 -8.1827424 0 538326 -8.1827424 -8.1827424 -0.00026051836 -0.00012276437 -0.00064037185 -1.8418856e-05 -8.1827424 0 Loop time of 11.8528 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 = -8.18240566759 -8.18274240963 -8.18274240963 Force two-norm initial, final = 0.0694367 1.76348e-06 Force max component initial, final = 0.0658733 1.72119e-06 Final line search alpha, max atom move = 1 1.72119e-06 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 94.94 Neigh | 0.050397 | 0.050397 | 0.050397 | 0.0 | 0.43 Comm | 0.12183 | 0.12183 | 0.12183 | 0.0 | 1.03 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 0.4253 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 538326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538326 -8.1785294 -8.1785294 7.9854046 -3.5831218 4.0919095 23.447426 -8.1785294 0 538400 -8.1788317 -8.1788317 -0.15373042 -0.3242232 0.016914228 -0.15388228 -8.1788317 0 538500 -8.1788331 -8.1788331 -0.080533974 -0.092711098 0.0071173524 -0.15600818 -8.1788331 0 538600 -8.1788335 -8.1788335 -0.078378569 -0.18889722 0.037809189 -0.084047674 -8.1788335 0 538700 -8.1788348 -8.1788348 0.18039 0.24330024 -0.027767219 0.32563698 -8.1788348 0 538800 -8.1788351 -8.1788351 0.0017538557 0.00012413332 0.002065835 0.0030715988 -8.1788351 0 538900 -8.1788351 -8.1788351 0.0082660858 0.016321065 0.011422084 -0.0029448918 -8.1788351 0 539000 -8.1788351 -8.1788351 4.2532e-05 5.9390747e-05 9.2796886e-06 5.8925565e-05 -8.1788351 0 539032 -8.1788351 -8.1788351 -2.5118867e-08 -9.2632723e-08 -2.0994177e-07 2.2721789e-07 -8.1788351 0 Loop time of 11.2602 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17852941321 -8.17883514352 -8.17883514352 Force two-norm initial, final = 0.0661317 4.21004e-08 Force max component initial, final = 0.0630269 9.78661e-09 Final line search alpha, max atom move = 0.5 4.89331e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 93.11 Neigh | 0.043405 | 0.043405 | 0.043405 | 0.0 | 0.39 Comm | 0.17785 | 0.17785 | 0.17785 | 0.0 | 1.58 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.01 Other | | 0.5524 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 539032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539032 -8.1751883 -8.1751883 6.9589967 -3.0737079 3.3878867 20.562811 -8.1751883 0 539100 -8.1754194 -8.1754194 -0.53674274 0.16109278 -0.18872396 -1.582597 -8.1754194 0 539200 -8.1754244 -8.1754244 -0.012687686 -0.022371851 -0.040862332 0.025171124 -8.1754244 0 539300 -8.1754244 -8.1754244 0.014673885 0.02387446 0.020942591 -0.00079539539 -8.1754244 0 539400 -8.1754245 -8.1754245 -0.0070011642 -0.0044952063 -0.0093693329 -0.0071389534 -8.1754245 0 539500 -8.1754245 -8.1754245 -0.001216752 -0.00290125 -0.00094356952 0.0001945635 -8.1754245 0 539600 -8.1754245 -8.1754245 -0.0005136231 1.8427802e-05 -0.00094152904 -0.00061776805 -8.1754245 0 539700 -8.1754245 -8.1754245 -0.00031569982 0.00013258991 -0.00050815875 -0.00057153062 -8.1754245 0 539753 -8.1754245 -8.1754245 -0.00020583184 -0.0002191383 -7.3489021e-05 -0.00032486819 -8.1754245 0 Loop time of 11.474 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17518829248 -8.17542447609 -8.17542447609 Force two-norm initial, final = 0.0578878 1.30249e-06 Force max component initial, final = 0.0552921 8.73526e-07 Final line search alpha, max atom move = 1 8.73526e-07 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.681 | 10.681 | 10.681 | 0.0 | 93.09 Neigh | 0.070803 | 0.070803 | 0.070803 | 0.0 | 0.62 Comm | 0.2114 | 0.2114 | 0.2114 | 0.0 | 1.84 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.01 Other | | 0.5089 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 539753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539753 -8.1724808 -8.1724808 5.6555873 -2.4831876 2.6254989 16.824451 -8.1724808 0 539800 -8.1726296 -8.1726296 0.22841803 0.49676273 0.51277915 -0.3242878 -8.1726296 0 539900 -8.1726391 -8.1726391 -0.16322723 -0.35214023 -0.22017 0.082628531 -8.1726391 0 540000 -8.1726399 -8.1726399 0.046262782 0.031528263 0.13760368 -0.0303436 -8.1726399 0 540100 -8.1726402 -8.1726402 0.038112293 -0.098524786 0.067294503 0.14556716 -8.1726402 0 540200 -8.1726404 -8.1726404 -0.037884918 -0.036394207 -0.028276062 -0.048984485 -8.1726404 0 540300 -8.1726404 -8.1726404 -0.014911505 -0.029776497 -0.00032570564 -0.014632311 -8.1726404 0 540400 -8.1726404 -8.1726404 -0.00052522272 -0.0024328337 0.00062902774 0.00022813778 -8.1726404 0 540500 -8.1726404 -8.1726404 7.4162467e-05 4.091997e-05 8.8448767e-05 9.3118665e-05 -8.1726404 0 540511 -8.1726404 -8.1726404 1.3371256e-05 2.5886221e-05 1.0406767e-05 3.8207808e-06 -8.1726404 0 Loop time of 12.136 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17248082567 -8.17264038995 -8.17264038995 Force two-norm initial, final = 0.0472928 1.19122e-07 Force max component initial, final = 0.0452539 6.96494e-08 Final line search alpha, max atom move = 0.5 3.48247e-08 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.467 | 11.467 | 11.467 | 0.0 | 94.49 Neigh | 0.08734 | 0.08734 | 0.08734 | 0.0 | 0.72 Comm | 0.065703 | 0.065703 | 0.065703 | 0.0 | 0.54 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.022036 | 0.022036 | 0.022036 | 0.0 | 0.18 Other | | 0.4939 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 540511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540511 -8.1704503 -8.1704503 4.2283831 -1.8905948 1.8872723 12.688472 -8.1704503 0 540600 -8.1705415 -8.1705415 -0.12671262 0.085541234 -0.60648518 0.14080609 -8.1705415 0 540700 -8.170542 -8.170542 0.00094630979 0.0051038336 -0.0060869507 0.0038220465 -8.170542 0 540800 -8.170542 -8.170542 0.0021266583 0.003329031 -0.014651989 0.017702933 -8.170542 0 540874 -8.170542 -8.170542 -3.7423915e-06 -5.6021814e-06 -1.8431658e-07 -5.4406767e-06 -8.170542 0 Loop time of 5.77915 on 1 procs for 363 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 = -8.1704502823 -8.17054204953 -8.17054204953 Force two-norm initial, final = 0.0356366 2.84647e-07 Force max component initial, final = 0.034138 5.92674e-08 Final line search alpha, max atom move = 0.5 2.96337e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3934 | 5.3934 | 5.3934 | 0.0 | 93.33 Neigh | 0.042156 | 0.042156 | 0.042156 | 0.0 | 0.73 Comm | 0.091098 | 0.091098 | 0.091098 | 0.0 | 1.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.01 Other | | 0.2516 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 540874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540874 -8.1691084 -8.1691084 2.7923458 -1.2499848 1.2200772 8.4069451 -8.1691084 0 540900 -8.1691452 -8.1691452 -0.18156508 0.19500239 -0.021612915 -0.71808472 -8.1691452 0 541000 -8.1691483 -8.1691483 -0.04179175 0.063146042 0.11206074 -0.30058203 -8.1691483 0 541100 -8.1691491 -8.1691491 -0.0026879612 0.034319223 0.030617374 -0.07300048 -8.1691491 0 541200 -8.1691492 -8.1691492 -0.0023608241 0.023866785 0.016075305 -0.047024562 -8.1691492 0 541300 -8.1691493 -8.1691493 -0.030593622 -0.0043203608 -0.044562029 -0.042898476 -8.1691493 0 541400 -8.1691493 -8.1691493 -0.013517635 -0.015637862 0.0010244947 -0.025939538 -8.1691493 0 541500 -8.1691493 -8.1691493 -0.0010059851 -0.0028500517 -0.0017598013 0.0015918978 -8.1691493 0 541580 -8.1691493 -8.1691493 -3.877616e-06 -6.8533704e-06 -2.7860128e-06 -1.9934647e-06 -8.1691493 0 Loop time of 11.2325 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1691083591 -8.16914925891 -8.16914925891 Force two-norm initial, final = 0.0235999 4.92959e-07 Force max component initial, final = 0.0226232 1.09018e-07 Final line search alpha, max atom move = 0.5 5.45092e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 94.54 Neigh | 0.027163 | 0.027163 | 0.027163 | 0.0 | 0.24 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 1.72 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.20 Other | | 0.3712 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 541580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541580 -8.1684579 -8.1684579 1.3660895 -0.6092152 0.5911816 4.116302 -8.1684579 0 541600 -8.1684669 -8.1684669 -0.056220121 -0.061951744 -0.048816535 -0.057892083 -8.1684669 0 541700 -8.1684679 -8.1684679 -0.048331847 -0.0042260507 -0.093111707 -0.047657783 -8.1684679 0 541800 -8.1684679 -8.1684679 -0.0032427013 0.027790802 -0.033016384 -0.0045025219 -8.1684679 0 541900 -8.1684679 -8.1684679 0.00034678298 0.00063692925 -9.3265694e-06 0.00041274627 -8.1684679 0 541907 -8.1684679 -8.1684679 0.00013898604 6.0307207e-05 0.00017130178 0.00018534913 -8.1684679 0 Loop time of 5.21516 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 = -8.16845790467 -8.16846791723 -8.16846791723 Force two-norm initial, final = 0.0115537 7.52937e-07 Force max component initial, final = 0.0110785 4.98843e-07 Final line search alpha, max atom move = 1 4.98843e-07 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8617 | 4.8617 | 4.8617 | 0.0 | 93.22 Neigh | 0.023099 | 0.023099 | 0.023099 | 0.0 | 0.44 Comm | 0.032386 | 0.032386 | 0.032386 | 0.0 | 0.62 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.01 Other | | 0.2971 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 541907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541907 -8.1684987 -8.1684987 -0.034688799 0.015281976 -0.011324314 -0.10802406 -8.1684987 0 542000 -8.1684987 -8.1684987 -0.00033773249 -0.00028048092 -0.00089567437 0.0001629578 -8.1684987 0 542074 -8.1684987 -8.1684987 -2.1955605e-05 -1.2172787e-05 -7.9657056e-05 2.5963027e-05 -8.1684987 0 Loop time of 2.61924 on 1 procs for 167 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16849865064 -8.16849865516 -8.16849865516 Force two-norm initial, final = 0.000298214 3.18101e-07 Force max component initial, final = 0.000290753 2.14401e-07 Final line search alpha, max atom move = 1 2.14401e-07 Iterations, force evaluations = 167 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5379 | 2.5379 | 2.5379 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042556 | 0.042556 | 0.042556 | 0.0 | 1.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Other | | 0.03845 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 542074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542074 -8.1692297 -8.1692297 -1.450182 0.55445045 -0.59658937 -4.308407 -8.1692297 0 542100 -8.1692394 -8.1692394 -0.5330609 -0.24977621 -0.72249502 -0.62691147 -8.1692394 0 542200 -8.1692406 -8.1692406 -0.006172845 0.057401755 -0.071834009 -0.0040862808 -8.1692406 0 542300 -8.1692406 -8.1692406 0.011642425 -0.0010908194 0.013848666 0.022169429 -8.1692406 0 542400 -8.1692406 -8.1692406 -0.0027215394 -0.0033032346 0.00056691613 -0.0054282996 -8.1692406 0 542500 -8.1692406 -8.1692406 -0.00072366756 -0.00058926583 2.2922755e-05 -0.0016046596 -8.1692406 0 542600 -8.1692406 -8.1692406 -7.0063118e-05 -3.3607426e-05 -6.8637434e-05 -0.00010794449 -8.1692406 0 542700 -8.1692406 -8.1692406 -0.00020388426 -0.0004095854 -0.00023060825 2.8540883e-05 -8.1692406 0 542709 -8.1692406 -8.1692406 0.0002464 0.00050828046 2.3888938e-06 0.00022853065 -8.1692406 0 Loop time of 9.99696 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 = -8.16922970735 -8.16924061368 -8.16924061368 Force two-norm initial, final = 0.0120397 1.50672e-06 Force max component initial, final = 0.0115963 1.36795e-06 Final line search alpha, max atom move = 1 1.36795e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5512 | 9.5512 | 9.5512 | 0.0 | 95.54 Neigh | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.01 Comm | 0.13722 | 0.13722 | 0.13722 | 0.0 | 1.37 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.01 Other | | 0.3056 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 542709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542709 -8.1706481 -8.1706481 -2.794878 1.1003248 -1.1707407 -8.3142179 -8.1706481 0 542800 -8.1706871 -8.1706871 0.076656003 -0.21057277 0.20009674 0.24044404 -8.1706871 0 542900 -8.1706891 -8.1706891 -0.099140767 -0.33541571 -0.089206176 0.12719958 -8.1706891 0 543000 -8.1706897 -8.1706897 -0.030952186 -0.063306485 0.053981005 -0.083531078 -8.1706897 0 543100 -8.1706899 -8.1706899 0.085984984 0.14421273 0.12896855 -0.015226329 -8.1706899 0 543200 -8.1706899 -8.1706899 -0.013550978 -0.015481037 -0.015812371 -0.0093595264 -8.1706899 0 543300 -8.1706899 -8.1706899 9.8318762e-06 7.7340995e-06 7.1305196e-06 1.463101e-05 -8.1706899 0 543400 -8.1706899 -8.1706899 -3.4954657e-08 4.6461081e-07 4.5724618e-07 -1.026721e-06 -8.1706899 0 543445 -8.1706899 -8.1706899 -5.5689711e-09 2.8950767e-07 -3.2455547e-07 1.8340887e-08 -8.1706899 0 Loop time of 11.5974 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17064810063 -8.17068988011 -8.17068988011 Force two-norm initial, final = 0.0232583 1.60769e-09 Force max component initial, final = 0.0223765 8.7338e-10 Final line search alpha, max atom move = 0.5 4.3669e-10 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 94.93 Neigh | 0.060977 | 0.060977 | 0.060977 | 0.0 | 0.53 Comm | 0.17036 | 0.17036 | 0.17036 | 0.0 | 1.47 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.01 Other | | 0.3553 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 543445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543445 -8.1727506 -8.1727506 -4.0792944 1.6443767 -1.7714563 -12.110804 -8.1727506 0 543500 -8.1728353 -8.1728353 -0.71172903 -1.0360601 -0.50973124 -0.58939579 -8.1728353 0 543600 -8.17284 -8.17284 -0.36986568 -0.10933889 -0.68689337 -0.31336477 -8.17284 0 543700 -8.1728411 -8.1728411 -0.054524607 0.0090521383 -0.0043971415 -0.16822882 -8.1728411 0 543800 -8.1728412 -8.1728412 0.0032134227 0.0034482629 0.003015208 0.0031767972 -8.1728412 0 543900 -8.1728412 -8.1728412 -0.0092234187 -0.0088917867 -0.0073349155 -0.011443554 -8.1728412 0 544000 -8.1728412 -8.1728412 -0.0017561124 0.00096648466 -0.00054003243 -0.0056947894 -8.1728412 0 544100 -8.1728412 -8.1728412 0.00095004503 0.0016753118 0.0025357949 -0.0013609716 -8.1728412 0 544181 -8.1728412 -8.1728412 7.6337315e-06 -1.7006139e-05 2.8472379e-05 1.1434955e-05 -8.1728412 0 Loop time of 11.7146 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17275058477 -8.17284119848 -8.17284119848 Force two-norm initial, final = 0.033922 1.56203e-07 Force max component initial, final = 0.0325899 7.66041e-08 Final line search alpha, max atom move = 0.5 3.8302e-08 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 94.37 Neigh | 0.025966 | 0.025966 | 0.025966 | 0.0 | 0.22 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 0.86 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.01 Other | | 0.5309 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 544181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544181 -8.1755213 -8.1755213 -5.2985721 2.1098582 -2.4114631 -15.594111 -8.1755213 0 544200 -8.1756551 -8.1756551 2.2540668 0.31223544 5.2952709 1.1546939 -8.1756551 0 544300 -8.1756748 -8.1756748 0.026710818 0.00012730838 0.012081109 0.067924037 -8.1756748 0 544400 -8.1756749 -8.1756749 -0.0025335664 -0.020395361 0.0037722077 0.0090224543 -8.1756749 0 544500 -8.1756749 -8.1756749 -0.012854493 -0.008388683 -0.017616728 -0.012558069 -8.1756749 0 544600 -8.1756749 -8.1756749 1.1717882e-05 4.6783015e-05 0.00022478263 -0.000236412 -8.1756749 0 544700 -8.1756749 -8.1756749 7.7642453e-07 -4.3685696e-06 1.1517473e-05 -4.8196293e-06 -8.1756749 0 544719 -8.1756749 -8.1756749 -2.8356041e-07 3.2003285e-08 -7.6022953e-07 -1.22455e-07 -8.1756749 0 Loop time of 8.53906 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17552126837 -8.17567491527 -8.17567491527 Force two-norm initial, final = 0.0437319 2.84693e-09 Force max component initial, final = 0.0419547 2.04485e-09 Final line search alpha, max atom move = 0.5 1.02243e-09 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3508 | 8.3508 | 8.3508 | 0.0 | 97.80 Neigh | 0.028669 | 0.028669 | 0.028669 | 0.0 | 0.34 Comm | 0.040849 | 0.040849 | 0.040849 | 0.0 | 0.48 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.01 Other | | 0.1174 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544719 -8.1789085 -8.1789085 -6.3154304 2.6026222 -3.0094686 -18.539445 -8.1789085 0 544800 -8.1791237 -8.1791237 0.51407023 0.93042126 0.20547145 0.40631797 -8.1791237 0 544900 -8.1791297 -8.1791297 -0.059005049 -0.33574543 0.2018901 -0.043159816 -8.1791297 0 545000 -8.1791304 -8.1791304 -0.060040932 -0.038798247 -0.12092671 -0.020397836 -8.1791304 0 545100 -8.1791305 -8.1791305 0.056070633 0.06283466 0.044498529 0.060878711 -8.1791305 0 545200 -8.1791305 -8.1791305 0.0037466211 0.0069702416 0.0011737859 0.0030958359 -8.1791305 0 545300 -8.1791305 -8.1791305 0.00039283695 0.0010453593 -0.00011586024 0.00024901181 -8.1791305 0 545400 -8.1791305 -8.1791305 4.4416432e-05 0.0002189394 -9.2273136e-05 6.5830277e-06 -8.1791305 0 545425 -8.1791305 -8.1791305 -1.8210329e-08 -3.7372656e-07 -1.2801412e-06 1.5992367e-06 -8.1791305 0 Loop time of 11.2064 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17890845981 -8.17913051494 -8.17913051494 Force two-norm initial, final = 0.0520898 6.42573e-08 Force max component initial, final = 0.0498656 1.62073e-08 Final line search alpha, max atom move = 0.5 8.10365e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 95.45 Neigh | 0.088508 | 0.088508 | 0.088508 | 0.0 | 0.79 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 1.11 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.042359 | 0.042359 | 0.042359 | 0.0 | 0.38 Other | | 0.2545 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545425 -8.1827892 -8.1827892 -7.0332415 3.0712547 -3.5383633 -20.632616 -8.1827892 0 545500 -8.1830577 -8.1830577 -1.1297514 -1.18388 -0.40252308 -1.8028511 -8.1830577 0 545600 -8.1830691 -8.1830691 0.019129364 -0.045553505 -0.1273715 0.2303131 -8.1830691 0 545700 -8.1830696 -8.1830696 0.10831829 0.13125416 0.03593193 0.15776877 -8.1830696 0 545800 -8.1830699 -8.1830699 -0.07614116 -0.11023223 -0.040273418 -0.077917831 -8.1830699 0 545900 -8.1830699 -8.1830699 -0.0037808377 -0.0056358579 -0.0038239294 -0.0018827259 -8.1830699 0 546000 -8.1830699 -8.1830699 -0.0036007168 -0.0045975679 -0.0021985503 -0.0040060323 -8.1830699 0 546048 -8.1830699 -8.1830699 7.1125381e-05 8.1914675e-05 5.0922862e-05 8.0538607e-05 -8.1830699 0 Loop time of 9.90829 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18278919767 -8.1830699325 -8.1830699325 Force two-norm initial, final = 0.0581238 3.77112e-07 Force max component initial, final = 0.0554782 2.20159e-07 Final line search alpha, max atom move = 1 2.20159e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1173 | 9.1173 | 9.1173 | 0.0 | 92.02 Neigh | 0.073074 | 0.073074 | 0.073074 | 0.0 | 0.74 Comm | 0.092849 | 0.092849 | 0.092849 | 0.0 | 0.94 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.04197 | 0.04197 | 0.04197 | 0.0 | 0.42 Other | | 0.5829 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 546048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546048 -8.1869184 -8.1869184 -7.2895698 3.4587802 -3.988416 -21.339074 -8.1869184 0 546100 -8.1872136 -8.1872136 0.048924918 -0.36908495 0.016382726 0.49947697 -8.1872136 0 546200 -8.1872239 -8.1872239 0.0054191254 -0.005989148 0.035107676 -0.012861152 -8.1872239 0 546300 -8.187224 -8.187224 0.0044914985 -0.0045788472 -0.010629366 0.028682709 -8.187224 0 546400 -8.187224 -8.187224 0.0024194601 0.0072841216 0.0016427703 -0.0016685117 -8.187224 0 546500 -8.187224 -8.187224 9.0900917e-05 0.00019867345 -0.00025387735 0.00032790665 -8.187224 0 546600 -8.187224 -8.187224 1.3002969e-05 1.8732394e-06 5.3451006e-06 3.1790567e-05 -8.187224 0 546678 -8.187224 -8.187224 2.3675783e-07 9.9809772e-07 -2.1863025e-06 1.8984782e-06 -8.187224 0 Loop time of 9.98325 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18691843233 -8.18722397619 -8.18722397619 Force two-norm initial, final = 0.0603848 8.5265e-09 Force max component initial, final = 0.057358 5.87505e-09 Final line search alpha, max atom move = 1 5.87505e-09 Iterations, force evaluations = 630 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4292 | 9.4292 | 9.4292 | 0.0 | 94.45 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 1.13 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 1.14 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.017679 | 0.017679 | 0.017679 | 0.0 | 0.18 Other | | 0.3099 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546678 -8.1908586 -8.1908586 -6.8029301 3.7191441 -4.2725957 -19.855339 -8.1908586 0 546700 -8.1910948 -8.1910948 -0.36239963 -0.44296716 -0.60067465 -0.043557086 -8.1910948 0 546800 -8.1911262 -8.1911262 -0.0067232912 -0.12831875 0.076398516 0.031750356 -8.1911262 0 546900 -8.1911262 -8.1911262 -0.015264951 -0.019126292 0.025509982 -0.052178543 -8.1911262 0 547000 -8.1911263 -8.1911263 -0.0038080467 -0.0015628612 -0.0057630548 -0.0040982241 -8.1911263 0 547100 -8.1911263 -8.1911263 0.0013142898 7.3419095e-05 0.0015651454 0.002304305 -8.1911263 0 547200 -8.1911263 -8.1911263 2.1926445e-06 5.6752159e-06 1.5294123e-06 -6.266945e-07 -8.1911263 0 547236 -8.1911263 -8.1911263 1.0163594e-05 2.2675374e-05 2.2087936e-05 -1.4272528e-05 -8.1911263 0 Loop time of 8.85469 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 = -8.1908586323 -8.19112626849 -8.19112626849 Force two-norm initial, final = 0.0567036 9.48366e-08 Force max component initial, final = 0.0533512 6.08994e-08 Final line search alpha, max atom move = 1 6.08994e-08 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.233 | 8.233 | 8.233 | 0.0 | 92.98 Neigh | 0.032063 | 0.032063 | 0.032063 | 0.0 | 0.36 Comm | 0.2414 | 0.2414 | 0.2414 | 0.0 | 2.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.24 Other | | 0.3264 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 547236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547236 -8.1939381 -8.1939381 -5.1561718 3.9534474 -4.2429506 -15.179012 -8.1939381 0 547300 -8.1940886 -8.1940886 0.24533822 -0.037917885 0.4620458 0.31188674 -8.1940886 0 547400 -8.1940925 -8.1940925 0.13455241 -0.025659349 0.22278772 0.20652887 -8.1940925 0 547500 -8.1940935 -8.1940935 0.044964732 -0.013181729 -0.083545574 0.2316215 -8.1940935 0 547600 -8.1940948 -8.1940948 0.011952206 -0.0039247121 0.02409949 0.01568184 -8.1940948 0 547700 -8.1940951 -8.1940951 0.0041875637 0.0080186828 0.0038111268 0.00073288143 -8.1940951 0 547800 -8.1940951 -8.1940951 0.00098741645 -0.00027644566 0.0012761215 0.0019625735 -8.1940951 0 547900 -8.1940951 -8.1940951 0.00069003347 0.0013479637 0.0010001368 -0.0002780001 -8.1940951 0 547945 -8.1940951 -8.1940951 4.4381648e-07 6.4071886e-06 -2.5793023e-06 -2.4964368e-06 -8.1940951 0 Loop time of 11.2229 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19393807271 -8.19409506829 -8.19409506829 Force two-norm initial, final = 0.0445777 1.5006e-07 Force max component initial, final = 0.0407731 2.7408e-08 Final line search alpha, max atom move = 0.5 1.3704e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 95.21 Neigh | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.21 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 1.40 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 0.3555 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 11 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 : 547945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547945 -8.1953209 -8.1953209 -2.1944983 3.8879846 -3.7943543 -6.6771253 -8.1953209 0 548000 -8.1953512 -8.1953512 0.013381783 0.044570257 -0.051050504 0.046625598 -8.1953512 0 548100 -8.1953519 -8.1953519 -0.0060441837 -0.011263572 -0.0022438232 -0.0046251554 -8.1953519 0 548200 -8.1953519 -8.1953519 -5.7207246e-06 3.2011477e-05 0.00033536411 -0.00038453776 -8.1953519 0 548300 -8.1953519 -8.1953519 -7.537878e-09 -3.8810269e-08 -1.5605385e-07 1.7225048e-07 -8.1953519 0 Loop time of 5.60286 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1953209221 -8.19535191145 -8.19535191145 Force two-norm initial, final = 0.0234649 2.39266e-08 Force max component initial, final = 0.0179317 5.80821e-09 Final line search alpha, max atom move = 0.5 2.9041e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3085 | 5.3085 | 5.3085 | 0.0 | 94.75 Neigh | 0.0039918 | 0.0039918 | 0.0039918 | 0.0 | 0.07 Comm | 0.054399 | 0.054399 | 0.054399 | 0.0 | 0.97 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.38 Other | | 0.2148 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 548300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548300 -8.1943283 -8.1943283 1.9411984 3.5236328 -2.8772445 5.1772067 -8.1943283 0 548400 -8.1943455 -8.1943455 -0.0017161256 -0.0085417277 -0.0032832319 0.0066765828 -8.1943455 0 548500 -8.1943455 -8.1943455 0.013103624 0.020963394 0.012604992 0.0057424852 -8.1943455 0 548600 -8.1943455 -8.1943455 -0.0030039736 -0.0030473132 -0.0040598784 -0.0019047293 -8.1943455 0 548700 -8.1943455 -8.1943455 0.00055602182 0.00062485063 0.0006831421 0.00036007273 -8.1943455 0 548744 -8.1943455 -8.1943455 0.00025198422 0.00028926671 0.00041298075 5.370521e-05 -8.1943455 0 Loop time of 6.99833 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1943282598 -8.1943454971 -8.1943454971 Force two-norm initial, final = 0.0187646 1.36454e-06 Force max component initial, final = 0.0139023 1.10915e-06 Final line search alpha, max atom move = 1 1.10915e-06 Iterations, force evaluations = 444 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2921 | 6.2921 | 6.2921 | 0.0 | 89.91 Neigh | 0.0027611 | 0.0027611 | 0.0027611 | 0.0 | 0.04 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 1.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.30 Other | | 0.5512 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 548744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548744 -8.1909094 -8.1909094 6.4066772 2.8026826 -1.6407278 18.058077 -8.1909094 0 548800 -8.1910947 -8.1910947 0.80459554 1.1855541 1.5800671 -0.35183465 -8.1910947 0 548900 -8.1911009 -8.1911009 -0.14071162 -0.27871326 -0.38940527 0.24598366 -8.1911009 0 549000 -8.1911015 -8.1911015 -0.077209824 -0.074564413 -0.061054057 -0.096011001 -8.1911015 0 549100 -8.1911017 -8.1911017 -0.014169509 0.18702309 -0.02024722 -0.2092844 -8.1911017 0 549200 -8.1911018 -8.1911018 -0.0058891886 -0.00042612687 -0.0063575129 -0.010883926 -8.1911018 0 549300 -8.1911018 -8.1911018 0.0011298158 0.0010432416 0.0011987381 0.0011474676 -8.1911018 0 549374 -8.1911018 -8.1911018 7.1884342e-05 0.00010692485 2.5443019e-05 8.3285154e-05 -8.1911018 0 Loop time of 10.0357 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 = -8.19090935583 -8.19110181816 -8.19110181816 Force two-norm initial, final = 0.0504458 4.43798e-07 Force max component initial, final = 0.0484949 2.87226e-07 Final line search alpha, max atom move = 1 2.87226e-07 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3149 | 9.3149 | 9.3149 | 0.0 | 92.82 Neigh | 0.040896 | 0.040896 | 0.040896 | 0.0 | 0.41 Comm | 0.25628 | 0.25628 | 0.25628 | 0.0 | 2.55 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.017609 | 0.017609 | 0.017609 | 0.0 | 0.18 Other | | 0.4058 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 549374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549374 -8.1857605 -8.1857605 9.9552467 1.7148216 -0.49447714 28.645396 -8.1857605 0 549400 -8.1861731 -8.1861731 -1.445308 -1.1857452 -2.6937088 -0.45647005 -8.1861731 0 549500 -8.1862188 -8.1862188 0.031637933 0.07004872 0.031809313 -0.0069442348 -8.1862188 0 549600 -8.1862196 -8.1862196 0.026502758 0.039438999 0.0013529572 0.038716319 -8.1862196 0 549700 -8.1862196 -8.1862196 0.0024517846 0.0048900187 0.00085353959 0.0016117954 -8.1862196 0 549800 -8.1862196 -8.1862196 6.6403039e-05 9.7754641e-05 7.2258103e-05 2.9196371e-05 -8.1862196 0 549807 -8.1862196 -8.1862196 3.1278948e-05 3.5177606e-05 2.9936969e-05 2.8722269e-05 -8.1862196 0 Loop time of 6.9572 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18576048749 -8.18621960787 -8.18621960787 Force two-norm initial, final = 0.0789535 1.58721e-07 Force max component initial, final = 0.0769467 9.45396e-08 Final line search alpha, max atom move = 1 9.45396e-08 Iterations, force evaluations = 433 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4755 | 6.4755 | 6.4755 | 0.0 | 93.08 Neigh | 0.035092 | 0.035092 | 0.035092 | 0.0 | 0.50 Comm | 0.13143 | 0.13143 | 0.13143 | 0.0 | 1.89 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.01 Other | | 0.3141 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 549807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549807 -8.1798584 -8.1798584 11.913295 0.48293644 0.36327426 34.893674 -8.1798584 0 549900 -8.1805003 -8.1805003 -0.059781745 0.042115703 -0.60082605 0.37936511 -8.1805003 0 550000 -8.1805078 -8.1805078 -0.12031547 0.012556416 -0.25329522 -0.1202076 -8.1805078 0 550100 -8.1805121 -8.1805121 -0.057602792 -0.027523074 -0.25937763 0.11409232 -8.1805121 0 550200 -8.1805135 -8.1805135 0.012348932 0.042621302 0.080333824 -0.085908331 -8.1805135 0 550300 -8.1805136 -8.1805136 -0.0089151577 -0.019500528 0.019032186 -0.026277131 -8.1805136 0 550400 -8.1805136 -8.1805136 -0.013498417 -0.026167134 0.0030527484 -0.017380864 -8.1805136 0 550500 -8.1805136 -8.1805136 -0.018808553 -0.026799656 -0.0052333677 -0.024392634 -8.1805136 0 550600 -8.1805136 -8.1805136 -0.0016090876 -0.0055577707 -0.0021801969 0.0029107048 -8.1805136 0 550700 -8.1805136 -8.1805136 -0.0001873514 -8.7226099e-05 -0.00036661457 -0.00010821354 -8.1805136 0 550701 -8.1805136 -8.1805136 -0.00028556506 -0.00087502236 0.00035653612 -0.00033820894 -8.1805136 0 Loop time of 14.1736 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17985843287 -8.18051360018 -8.18051360018 Force two-norm initial, final = 0.0959989 2.72041e-06 Force max component initial, final = 0.0937679 2.35283e-06 Final line search alpha, max atom move = 1 2.35283e-06 Iterations, force evaluations = 894 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 90.94 Neigh | 0.05667 | 0.05667 | 0.05667 | 0.0 | 0.40 Comm | 0.16417 | 0.16417 | 0.16417 | 0.0 | 1.16 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.16 Other | | 1.041 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 550701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550701 -8.1739679 -8.1739679 12.335744 -0.66742061 0.86917411 36.805479 -8.1739679 0 550800 -8.174665 -8.174665 0.14730257 -0.15217826 0.71002965 -0.11594366 -8.174665 0 550900 -8.1746752 -8.1746752 0.058867 0.31285421 0.42321358 -0.55946679 -8.1746752 0 551000 -8.1746798 -8.1746798 -0.0038109308 0.073479656 -0.00051338601 -0.084399062 -8.1746798 0 551100 -8.1746799 -8.1746799 0.0074294959 0.031189787 0.0031173963 -0.012018696 -8.1746799 0 551200 -8.1746799 -8.1746799 1.2368448e-05 -0.00019498827 0.00012274095 0.00010935266 -8.1746799 0 551300 -8.1746799 -8.1746799 5.3014717e-08 2.643122e-06 -1.6355709e-07 -2.3205208e-06 -8.1746799 0 551400 -8.1746799 -8.1746799 3.680388e-08 -3.9567216e-07 7.8041447e-08 4.2804235e-07 -8.1746799 0 551412 -8.1746799 -8.1746799 -7.0598536e-11 -2.097016e-08 -3.0624325e-08 5.138269e-08 -8.1746799 0 Loop time of 11.2852 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17396793157 -8.17467991071 -8.17467991071 Force two-norm initial, final = 0.101277 2.35012e-10 Force max component initial, final = 0.0989536 1.38137e-10 Final line search alpha, max atom move = 0.5 6.90686e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 96.51 Neigh | 0.067627 | 0.067627 | 0.067627 | 0.0 | 0.60 Comm | 0.1042 | 0.1042 | 0.1042 | 0.0 | 0.92 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.01 Other | | 0.2205 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 551412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551412 -8.1685146 -8.1685146 11.80098 -1.3414822 1.0846411 35.65978 -8.1685146 0 551500 -8.1691615 -8.1691615 0.84198482 1.2001289 0.7992087 0.52661687 -8.1691615 0 551600 -8.1691713 -8.1691713 1.0005869 0.24977573 0.91449009 1.8374948 -8.1691713 0 551700 -8.1691738 -8.1691738 0.12414759 -0.066407942 0.11488042 0.32397029 -8.1691738 0 551800 -8.1691749 -8.1691749 -0.07087252 -0.10656288 -0.0096278815 -0.096426796 -8.1691749 0 551900 -8.169175 -8.169175 -0.046578618 -0.063659004 -0.06766235 -0.0084145015 -8.169175 0 552000 -8.169175 -8.169175 -0.0012360999 0.0052118897 0.027726418 -0.036646608 -8.169175 0 552100 -8.1691751 -8.1691751 0.014079231 0.018824637 -0.004906619 0.028319675 -8.1691751 0 552200 -8.1691751 -8.1691751 -0.0018332364 -0.0081948116 0.00095818741 0.0017369149 -8.1691751 0 552300 -8.1691751 -8.1691751 0.00075674601 0.00026336867 0.0016709771 0.00033589228 -8.1691751 0 552382 -8.1691751 -8.1691751 -0.00014210942 -0.00052416312 0.00075269324 -0.00065485839 -8.1691751 0 Loop time of 15.3446 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 = -8.16851455594 -8.16917505912 -8.16917505912 Force two-norm initial, final = 0.0981786 3.13953e-06 Force max component initial, final = 0.0959236 2.02565e-06 Final line search alpha, max atom move = 1 2.02565e-06 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.392 | 14.392 | 14.392 | 0.0 | 93.79 Neigh | 0.029376 | 0.029376 | 0.029376 | 0.0 | 0.19 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.87 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.01 Other | | 0.7877 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 552382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552382 -8.1673653 -8.1673653 3.5430427 0.81246727 -0.95824806 10.774909 -8.1673653 0 552400 -8.1674212 -8.1674212 -0.10618519 0.060618937 -0.037153906 -0.3420206 -8.1674212 0 552500 -8.1674309 -8.1674309 0.033352677 0.043486535 -0.00272397 0.059295466 -8.1674309 0 552600 -8.1674311 -8.1674311 -0.044972048 0.052538661 -0.063382354 -0.12407245 -8.1674311 0 552700 -8.1674311 -8.1674311 -0.0016574401 0.0033855493 -0.016290646 0.0079327769 -8.1674311 0 552800 -8.1674311 -8.1674311 -0.0042802581 -0.0011390219 -0.0018979999 -0.0098037526 -8.1674311 0 552900 -8.1674311 -8.1674311 -0.00063732945 -0.0037500194 -0.00050397764 0.0023420087 -8.1674311 0 553000 -8.1674311 -8.1674311 -0.00025801118 0.0025181291 -0.002256162 -0.0010360007 -8.1674311 0 553100 -8.1674311 -8.1674311 -0.0063853871 -0.0032226964 -0.01332872 -0.0026047449 -8.1674311 0 553200 -8.1674311 -8.1674311 0.00093017227 0.0013941143 9.8438001e-05 0.0012979645 -8.1674311 0 553228 -8.1674311 -8.1674311 -0.00013559506 -0.00053087944 0.00043831841 -0.00031422415 -8.1674311 0 Loop time of 13.3546 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 = -8.16736533892 -8.16743113414 -8.16743113414 Force two-norm initial, final = 0.0298245 2.11356e-06 Force max component initial, final = 0.0289993 1.42903e-06 Final line search alpha, max atom move = 1 1.42903e-06 Iterations, force evaluations = 846 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.307 | 12.307 | 12.307 | 0.0 | 92.15 Neigh | 0.024254 | 0.024254 | 0.024254 | 0.0 | 0.18 Comm | 0.3001 | 0.3001 | 0.3001 | 0.0 | 2.25 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.022216 | 0.022216 | 0.022216 | 0.0 | 0.17 Other | | 0.7011 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 553228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553228 -8.1619306 -8.1619306 10.764575 -1.5517753 0.84850192 32.996998 -8.1619306 0 553300 -8.1624842 -8.1624842 -0.054053966 -0.094861983 -0.087695767 0.020395853 -8.1624842 0 553400 -8.1624924 -8.1624924 -0.018750668 -0.02068643 -0.039653053 0.0040874789 -8.1624924 0 553500 -8.1624924 -8.1624924 -0.0031490544 -0.0044310832 -0.0050199327 3.8527322e-06 -8.1624924 0 553583 -8.1624924 -8.1624924 -4.8556842e-08 -7.1087245e-07 -2.8417666e-06 3.4069685e-06 -8.1624924 0 Loop time of 5.66139 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16193059028 -8.16249243279 -8.16249243279 Force two-norm initial, final = 0.0908594 2.96141e-07 Force max component initial, final = 0.0888226 7.30439e-08 Final line search alpha, max atom move = 0.5 3.65219e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4385 | 5.4385 | 5.4385 | 0.0 | 96.06 Neigh | 0.071417 | 0.071417 | 0.071417 | 0.0 | 1.26 Comm | 0.074835 | 0.074835 | 0.074835 | 0.0 | 1.32 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.01 Other | | 0.07585 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 553583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553583 -8.1578395 -8.1578395 9.2721642 -1.6685141 0.81146069 28.673546 -8.1578395 0 553600 -8.1582018 -8.1582018 -0.015894713 0.41257141 -0.51659304 0.05633749 -8.1582018 0 553700 -8.1582652 -8.1582652 -0.12990074 -0.24796001 -0.22800914 0.086266923 -8.1582652 0 553800 -8.1582666 -8.1582666 0.080322303 0.23314858 0.065808317 -0.057989989 -8.1582666 0 553900 -8.1582668 -8.1582668 -0.028808296 -0.11698171 0.0081928124 0.02236401 -8.1582668 0 554000 -8.1582668 -8.1582668 -0.0065382437 -0.020251357 0.0091633106 -0.0085266846 -8.1582668 0 554100 -8.1582668 -8.1582668 -0.00096946028 -0.0013343755 -0.0019786705 0.00040466521 -8.1582668 0 554200 -8.1582668 -8.1582668 -0.00022553804 -2.8611565e-05 -0.00018235694 -0.00046564563 -8.1582668 0 554288 -8.1582668 -8.1582668 5.4017985e-08 1.5091526e-06 -9.4390322e-07 -4.0319543e-07 -8.1582668 0 Loop time of 11.1305 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15783950627 -8.15826681781 -8.15826681781 Force two-norm initial, final = 0.0789994 5.73379e-09 Force max component initial, final = 0.0772234 4.06649e-09 Final line search alpha, max atom move = 0.5 2.03325e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.439 | 10.439 | 10.439 | 0.0 | 93.79 Neigh | 0.0054567 | 0.0054567 | 0.0054567 | 0.0 | 0.05 Comm | 0.18135 | 0.18135 | 0.18135 | 0.0 | 1.63 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 0.5025 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 554288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554288 -8.1544606 -8.1544606 7.7296722 -1.5833722 0.7241352 24.048254 -8.1544606 0 554300 -8.1547027 -8.1547027 -0.19482903 -0.079437142 -0.02210594 -0.482944 -8.1547027 0 554400 -8.1547601 -8.1547601 0.10187463 -0.18966232 0.049101842 0.44618438 -8.1547601 0 554500 -8.1547617 -8.1547617 -0.22124034 -0.16832646 -0.33169603 -0.16369854 -8.1547617 0 554600 -8.1547628 -8.1547628 -0.18406383 -0.039599504 -0.37515216 -0.13743982 -8.1547628 0 554700 -8.1547645 -8.1547645 -0.001448777 -0.011701888 0.0027344443 0.0046211123 -8.1547645 0 554800 -8.1547645 -8.1547645 -0.0067408506 0.0082321528 -0.00057951224 -0.027875192 -8.1547645 0 554900 -8.1547645 -8.1547645 -0.00014842928 -0.00011655229 -0.00011087154 -0.00021786401 -8.1547645 0 554999 -8.1547645 -8.1547645 7.0873063e-06 -7.0620726e-06 -2.6502383e-06 3.097423e-05 -8.1547645 0 Loop time of 11.2702 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15446056142 -8.15476453223 -8.15476453223 Force two-norm initial, final = 0.066287 1.05648e-07 Force max component initial, final = 0.0647958 8.34574e-08 Final line search alpha, max atom move = 0.5 4.17287e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 93.98 Neigh | 0.023138 | 0.023138 | 0.023138 | 0.0 | 0.21 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 1.11 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.5283 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 554999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554999 -8.151765 -8.151765 6.1611859 -1.4385913 0.59635399 19.325795 -8.151765 0 555000 -8.1517751 -8.1517751 -3.74456 -4.7839028 -4.1496567 -2.3001206 -8.1517751 0 555100 -8.151964 -8.151964 0.049670371 -0.016432111 -0.08035416 0.24579738 -8.151964 0 555200 -8.1519643 -8.1519643 -0.024806987 -0.0124105 -0.10219624 0.040185776 -8.1519643 0 555300 -8.1519643 -8.1519643 -0.035642923 -0.0086490071 -0.06623828 -0.032041483 -8.1519643 0 555400 -8.1519644 -8.1519644 0.0011623919 0.010924109 0.0026546428 -0.010091576 -8.1519644 0 555500 -8.1519644 -8.1519644 -0.0022105496 -0.0077682196 0.0031864449 -0.0020498741 -8.1519644 0 555600 -8.1519644 -8.1519644 0.00026887589 0.00037363571 7.951573e-05 0.00035347622 -8.1519644 0 555700 -8.1519644 -8.1519644 -0.00023909071 -0.00034580615 -6.9886577e-05 -0.00030157941 -8.1519644 0 555711 -8.1519644 -8.1519644 -4.9857147e-06 -4.9249813e-06 -4.6807103e-06 -5.3514524e-06 -8.1519644 0 Loop time of 11.2784 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1517650339 -8.15196436796 -8.15196436796 Force two-norm initial, final = 0.0533042 6.7875e-08 Force max component initial, final = 0.0520919 1.44247e-08 Final line search alpha, max atom move = 0.5 7.21235e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 93.08 Neigh | 0.047651 | 0.047651 | 0.047651 | 0.0 | 0.42 Comm | 0.18189 | 0.18189 | 0.18189 | 0.0 | 1.61 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.01 Other | | 0.5489 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 555711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555711 -8.1497159 -8.1497159 4.6456883 -1.2229415 0.45737342 14.702633 -8.1497159 0 555800 -8.1498328 -8.1498328 0.48170625 0.86708984 -0.18600614 0.76403505 -8.1498328 0 555900 -8.1498334 -8.1498334 0.018023526 -0.029658448 0.053995573 0.029733452 -8.1498334 0 556000 -8.1498334 -8.1498334 0.0023407323 0.0060765396 -0.0070559007 0.0080015581 -8.1498334 0 556100 -8.1498334 -8.1498334 -8.2351878e-05 -0.00015670421 -6.0152315e-05 -3.0199106e-05 -8.1498334 0 556200 -8.1498334 -8.1498334 -7.4133173e-05 -0.0001136534 -2.7276836e-05 -8.1469278e-05 -8.1498334 0 556297 -8.1498334 -8.1498334 -3.7053664e-07 1.8967913e-06 -3.5319506e-06 5.2354942e-07 -8.1498334 0 Loop time of 9.2689 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 = -8.14971590239 -8.14983343815 -8.14983343815 Force two-norm initial, final = 0.040583 1.09424e-08 Force max component initial, final = 0.0396431 9.52545e-09 Final line search alpha, max atom move = 1 9.52545e-09 Iterations, force evaluations = 586 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4636 | 8.4636 | 8.4636 | 0.0 | 91.31 Neigh | 0.047477 | 0.047477 | 0.047477 | 0.0 | 0.51 Comm | 0.26671 | 0.26671 | 0.26671 | 0.0 | 2.88 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.23 Other | | 0.4694 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 556297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556297 -8.1482839 -8.1482839 3.2669383 -0.85880809 0.33929894 10.320324 -8.1482839 0 556300 -8.1482882 -8.1482882 2.4189867 1.3433777 1.0374504 4.8761321 -8.1482882 0 556400 -8.1483426 -8.1483426 -0.046044162 -0.097689229 0.008020404 -0.048463661 -8.1483426 0 556500 -8.1483427 -8.1483427 -0.0020127303 0.034625607 0.012105874 -0.052769672 -8.1483427 0 556600 -8.1483427 -8.1483427 0.0064593172 0.015640118 -0.0078384406 0.011576275 -8.1483427 0 556700 -8.1483427 -8.1483427 -0.0021000777 -0.0051433372 -0.0023777669 0.0012208709 -8.1483427 0 556800 -8.1483427 -8.1483427 0.0005399003 0.0007381413 0.00035304311 0.00052851649 -8.1483427 0 556855 -8.1483427 -8.1483427 0.00019106127 0.00014695422 0.00028049696 0.00014573261 -8.1483427 0 Loop time of 8.79645 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14828390698 -8.14834269807 -8.14834269807 Force two-norm initial, final = 0.0284869 9.90637e-07 Force max component initial, final = 0.0278339 7.56625e-07 Final line search alpha, max atom move = 1 7.56625e-07 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1914 | 8.1914 | 8.1914 | 0.0 | 93.12 Neigh | 0.024342 | 0.024342 | 0.024342 | 0.0 | 0.28 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 1.25 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.01 Other | | 0.4691 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 556855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556855 -8.1474457 -8.1474457 1.8892839 -0.53770001 0.22016915 5.9853824 -8.1474457 0 556900 -8.1474648 -8.1474648 -0.12595037 -0.22504249 0.047760658 -0.20056927 -8.1474648 0 557000 -8.1474659 -8.1474659 0.042106546 -0.10845012 0.1224214 0.11234836 -8.1474659 0 557100 -8.147466 -8.147466 0.010473929 -0.0020320753 0.024091335 0.0093625285 -8.147466 0 557200 -8.147466 -8.147466 0.00884953 0.019528339 0.010875044 -0.0038547931 -8.147466 0 557300 -8.147466 -8.147466 0.0012046753 0.0022998367 0.00084634364 0.00046784545 -8.147466 0 557400 -8.147466 -8.147466 -7.4223166e-05 -6.3871056e-05 -6.1959108e-05 -9.6839334e-05 -8.147466 0 557473 -8.147466 -8.147466 7.4316209e-05 4.3075672e-05 0.00010744289 7.2430061e-05 -8.147466 0 Loop time of 9.74829 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 = -8.14744568705 -8.1474660322 -8.1474660322 Force two-norm initial, final = 0.0165385 3.70019e-07 Force max component initial, final = 0.0161455 2.89854e-07 Final line search alpha, max atom move = 1 2.89854e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9134 | 8.9134 | 8.9134 | 0.0 | 91.44 Neigh | 0.0039856 | 0.0039856 | 0.0039856 | 0.0 | 0.04 Comm | 0.15312 | 0.15312 | 0.15312 | 0.0 | 1.57 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.01 Other | | 0.6762 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 557473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557473 -8.1471815 -8.1471815 0.58821073 -0.20571894 0.084917553 1.8854336 -8.1471815 0 557500 -8.1471834 -8.1471834 -0.0064782336 -0.018952297 -0.015310902 0.014828497 -8.1471834 0 557600 -8.1471836 -8.1471836 -0.0078697164 0.0055401217 -0.040809237 0.011659966 -8.1471836 0 557700 -8.1471836 -8.1471836 -0.0048364943 -0.0072849746 -0.0021130438 -0.0051114644 -8.1471836 0 557800 -8.1471836 -8.1471836 -0.00039463897 0.0010045767 -0.0014149871 -0.00077350645 -8.1471836 0 557900 -8.1471836 -8.1471836 2.3596694e-05 0.00010133856 -4.4709257e-05 1.416078e-05 -8.1471836 0 557937 -8.1471836 -8.1471836 -9.3250687e-06 -7.5008566e-06 -1.5402901e-05 -5.0714487e-06 -8.1471836 0 Loop time of 7.3024 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14718149641 -8.14718357788 -8.14718357788 Force two-norm initial, final = 0.00522289 6.55572e-08 Force max component initial, final = 0.00508648 4.15548e-08 Final line search alpha, max atom move = 1 4.15548e-08 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9931 | 6.9931 | 6.9931 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05758 | 0.05758 | 0.05758 | 0.0 | 0.79 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.01 Other | | 0.2506 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 557937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557937 -8.1474859 -8.1474859 -0.69189139 0.10990557 -0.056604955 -2.1289748 -8.1474859 0 558000 -8.1474884 -8.1474884 -0.0016453066 -0.026778758 0.0036328118 0.018210027 -8.1474884 0 558100 -8.1474884 -8.1474884 -0.0015203793 0.019773314 -0.00023444116 -0.024100011 -8.1474884 0 558200 -8.1474884 -8.1474884 -0.015066548 -0.010300092 -0.031748474 -0.0031510765 -8.1474884 0 558300 -8.1474884 -8.1474884 -0.01262938 -0.013375478 -0.0041396319 -0.020373031 -8.1474884 0 558400 -8.1474884 -8.1474884 0.0063201312 0.007881415 0.0034085748 0.0076704038 -8.1474884 0 558500 -8.1474884 -8.1474884 -0.00076894941 -0.0017212789 0.00038879504 -0.00097436432 -8.1474884 0 558600 -8.1474884 -8.1474884 0.00024302426 0.00080672767 6.6104874e-05 -0.00014375974 -8.1474884 0 558649 -8.1474884 -8.1474884 9.5631478e-07 1.037427e-06 9.9497776e-07 8.365396e-07 -8.1474884 0 Loop time of 11.2332 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14748585969 -8.14748843254 -8.14748843254 Force two-norm initial, final = 0.00585909 1.39346e-07 Force max component initial, final = 0.00574369 3.15862e-08 Final line search alpha, max atom move = 0.5 1.57931e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 93.49 Neigh | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.01 Comm | 0.185 | 0.185 | 0.185 | 0.0 | 1.65 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.5434 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 558649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558649 -8.1483714 -8.1483714 -1.9455357 0.40988851 -0.19691674 -6.0495789 -8.1483714 0 558700 -8.1483917 -8.1483917 0.066924879 -0.34039894 0.2728978 0.26827577 -8.1483917 0 558800 -8.1483928 -8.1483928 0.02768273 0.020454059 0.048421703 0.014172428 -8.1483928 0 558900 -8.1483929 -8.1483929 -0.00041291834 0.0019714197 0.0057568244 -0.0089669992 -8.1483929 0 559000 -8.1483929 -8.1483929 0.0031210989 0.0033233554 0.0030640136 0.0029759277 -8.1483929 0 559100 -8.1483929 -8.1483929 -0.0028821883 -0.0013817631 0.0013163554 -0.0085811571 -8.1483929 0 559200 -8.1483929 -8.1483929 -0.00018921338 -5.7780225e-05 -0.00017956055 -0.00033029938 -8.1483929 0 559300 -8.1483929 -8.1483929 -0.00022978605 -2.9987197e-05 0.00025491994 -0.00091429091 -8.1483929 0 559369 -8.1483929 -8.1483929 -5.5492317e-07 4.0591654e-07 -8.8753611e-07 -1.1831499e-06 -8.1483929 0 Loop time of 11.4069 on 1 procs for 720 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 = -8.14837140332 -8.14839288799 -8.14839288799 Force two-norm initial, final = 0.0166744 4.21424e-08 Force max component initial, final = 0.0163203 9.90065e-09 Final line search alpha, max atom move = 0.5 4.95032e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 92.49 Neigh | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.19 Comm | 0.16116 | 0.16116 | 0.16116 | 0.0 | 1.41 Output | 0.02059 | 0.02059 | 0.02059 | 0.0 | 0.18 Modify | 0.042349 | 0.042349 | 0.042349 | 0.0 | 0.37 Other | | 0.6107 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 559369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559369 -8.1498563 -8.1498563 -3.1260033 0.75072664 -0.29967152 -9.8290651 -8.1498563 0 559400 -8.1499098 -8.1499098 -0.003533969 0.8606307 -0.16612716 -0.70510545 -8.1499098 0 559500 -8.1499144 -8.1499144 0.17950536 0.11014442 0.13118153 0.29719013 -8.1499144 0 559600 -8.1499145 -8.1499145 -0.0070062812 -0.0075462099 -0.0010085972 -0.012464037 -8.1499145 0 559700 -8.1499145 -8.1499145 0.015131444 -0.020328775 0.0091645187 0.056558587 -8.1499145 0 559800 -8.1499145 -8.1499145 -0.00021130112 -0.00068905787 0.0014546264 -0.0013994719 -8.1499145 0 559900 -8.1499145 -8.1499145 5.051345e-07 4.8869538e-06 -2.0275013e-07 -3.1688002e-06 -8.1499145 0 559927 -8.1499145 -8.1499145 1.6349106e-06 1.2213573e-06 2.1401107e-06 1.5432638e-06 -8.1499145 0 Loop time of 8.88136 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 = -8.14985626403 -8.14991450769 -8.14991450769 Force two-norm initial, final = 0.0271123 9.18003e-09 Force max component initial, final = 0.0265135 5.77188e-09 Final line search alpha, max atom move = 1 5.77188e-09 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0565 | 8.0565 | 8.0565 | 0.0 | 90.71 Neigh | 0.025959 | 0.025959 | 0.025959 | 0.0 | 0.29 Comm | 0.15541 | 0.15541 | 0.15541 | 0.0 | 1.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.24 Other | | 0.6218 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 559927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559927 -8.1519644 -8.1519644 -4.3012089 1.0435583 -0.39904041 -13.548145 -8.1519644 0 560000 -8.1520767 -8.1520767 0.088510591 0.069534464 0.10408298 0.091914331 -8.1520767 0 560100 -8.1520776 -8.1520776 0.0041707737 -0.0049084926 0.0095422355 0.0078785783 -8.1520776 0 560200 -8.1520776 -8.1520776 -0.0036897443 -0.006504398 -0.0013334386 -0.0032313963 -8.1520776 0 560282 -8.1520776 -8.1520776 -1.3228505e-07 -5.7201045e-06 6.6052942e-06 -1.2820448e-06 -8.1520776 0 Loop time of 5.64661 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 = -8.15196444414 -8.15207760383 -8.15207760383 Force two-norm initial, final = 0.0373748 2.35956e-07 Force max component initial, final = 0.0365388 5.14929e-08 Final line search alpha, max atom move = 0.5 2.57465e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3156 | 5.3156 | 5.3156 | 0.0 | 94.14 Neigh | 0.0040512 | 0.0040512 | 0.0040512 | 0.0 | 0.07 Comm | 0.050056 | 0.050056 | 0.050056 | 0.0 | 0.89 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.01 Other | | 0.2761 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 560282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560282 -8.1547242 -8.1547242 -5.5082928 1.1998134 -0.50623721 -17.218455 -8.1547242 0 560300 -8.154882 -8.154882 1.0083659 3.0652418 -1.359296 1.3191517 -8.154882 0 560400 -8.1549054 -8.1549054 0.13117944 0.12069755 -0.60730442 0.88014518 -8.1549054 0 560500 -8.1549089 -8.1549089 -0.11307863 0.034872871 -0.039417638 -0.33469111 -8.1549089 0 560600 -8.1549099 -8.1549099 0.067813167 -0.082789161 0.18432371 0.10190495 -8.1549099 0 560700 -8.1549109 -8.1549109 0.032994896 0.038650091 0.011532402 0.048802195 -8.1549109 0 560800 -8.1549109 -8.1549109 0.00010792798 -0.00077123066 0.00048304998 0.00061196463 -8.1549109 0 560850 -8.1549109 -8.1549109 -2.3408034e-05 -1.5667785e-05 -6.0704678e-05 6.1483604e-06 -8.1549109 0 Loop time of 9.02258 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15472424192 -8.15491088427 -8.15491088427 Force two-norm initial, final = 0.0474774 3.15515e-07 Force max component initial, final = 0.0464257 1.63629e-07 Final line search alpha, max atom move = 0.5 8.18143e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3802 | 8.3802 | 8.3802 | 0.0 | 92.88 Neigh | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.29 Comm | 0.15193 | 0.15193 | 0.15193 | 0.0 | 1.68 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.4632 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 560850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560850 -8.1581631 -8.1581631 -6.6874899 1.3082658 -0.59242059 -20.778315 -8.1581631 0 560900 -8.1584209 -8.1584209 0.63880469 -0.24523581 0.86137924 1.3002706 -8.1584209 0 561000 -8.1584368 -8.1584368 -0.008746769 -0.68482191 0.52040088 0.13818072 -8.1584368 0 561100 -8.1584401 -8.1584401 0.060169043 0.099797959 0.20006133 -0.11935216 -8.1584401 0 561200 -8.1584404 -8.1584404 0.029547379 0.1180654 0.040830044 -0.070253304 -8.1584404 0 561300 -8.1584406 -8.1584406 -0.0039786262 -0.0027250079 -0.0028010894 -0.0064097814 -8.1584406 0 561400 -8.1584406 -8.1584406 -0.00088233232 8.6490678e-05 -0.002012784 -0.00072070365 -8.1584406 0 561500 -8.1584406 -8.1584406 -0.00014722158 -0.00027680235 -0.00039635547 0.00023149307 -8.1584406 0 561501 -8.1584406 -8.1584406 6.9836134e-05 7.0200841e-05 4.3497586e-05 9.5809976e-05 -8.1584406 0 Loop time of 10.358 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 = -8.15816312979 -8.15844057427 -8.15844057427 Force two-norm initial, final = 0.0572688 4.72355e-07 Force max component initial, final = 0.0560059 2.58246e-07 Final line search alpha, max atom move = 1 2.58246e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8437 | 9.8437 | 9.8437 | 0.0 | 95.04 Neigh | 0.13145 | 0.13145 | 0.13145 | 0.0 | 1.27 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 1.02 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.01 Other | | 0.2753 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 561501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561501 -8.162302 -8.162302 -7.8192242 1.335544 -0.64779803 -24.145418 -8.162302 0 561600 -8.162683 -8.162683 -0.91227168 -0.92187299 -1.1430827 -0.67185937 -8.162683 0 561700 -8.1626843 -8.1626843 0.03095016 0.07809147 0.074484967 -0.059725958 -8.1626843 0 561800 -8.1626843 -8.1626843 0.060945629 -0.0048561935 0.027019244 0.16067384 -8.1626843 0 561900 -8.1626844 -8.1626844 -0.010409447 -0.0086991199 -0.0082095358 -0.014319686 -8.1626844 0 562000 -8.1626844 -8.1626844 1.5822936e-05 -1.9057895e-05 0.00011957728 -5.3050572e-05 -8.1626844 0 562100 -8.1626844 -8.1626844 0.0005419567 0.00078608012 -0.00023331148 0.0010731015 -8.1626844 0 562200 -8.1626844 -8.1626844 -0.00011211436 9.0134718e-05 -0.00015393014 -0.00027254765 -8.1626844 0 562254 -8.1626844 -8.1626844 1.1329627e-07 -6.9406601e-06 -6.3601724e-06 1.3640721e-05 -8.1626844 0 Loop time of 11.9843 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16230202408 -8.16268444013 -8.16268444013 Force two-norm initial, final = 0.066519 5.65998e-08 Force max component initial, final = 0.0650563 3.67531e-08 Final line search alpha, max atom move = 0.5 1.83766e-08 Iterations, force evaluations = 753 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 94.71 Neigh | 0.051433 | 0.051433 | 0.051433 | 0.0 | 0.43 Comm | 0.16316 | 0.16316 | 0.16316 | 0.0 | 1.36 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.01 Other | | 0.4172 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 562254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562254 -8.1671363 -8.1671363 -8.9194774 1.1887525 -0.69778167 -27.249403 -8.1671363 0 562300 -8.1676017 -8.1676017 -0.87540439 -1.1676842 -1.5248774 0.066348476 -8.1676017 0 562400 -8.1676268 -8.1676268 -0.48175461 -0.0075984125 -0.61013316 -0.82753226 -8.1676268 0 562500 -8.1676297 -8.1676297 -0.1260982 0.16762567 -0.25815961 -0.28776067 -8.1676297 0 562600 -8.1676311 -8.1676311 -0.20961196 -0.044417451 -0.23373794 -0.35068049 -8.1676311 0 562700 -8.1676324 -8.1676324 -0.0040449548 0.023274581 -0.012016707 -0.023392738 -8.1676324 0 562800 -8.1676324 -8.1676324 0.0038952078 0.0057016728 0.0030577129 0.0029262378 -8.1676324 0 562900 -8.1676324 -8.1676324 1.8792704e-06 -5.6699182e-06 1.4928703e-06 9.8148592e-06 -8.1676324 0 562965 -8.1676324 -8.1676324 1.390479e-09 2.6543162e-09 -2.0297564e-08 2.1814685e-08 -8.1676324 0 Loop time of 11.394 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16713628241 -8.16763238478 -8.16763238478 Force two-norm initial, final = 0.0750221 1.23126e-09 Force max component initial, final = 0.0733865 2.497e-10 Final line search alpha, max atom move = 0.5 1.2485e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 93.86 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 1.41 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 1.13 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.01 Other | | 0.4077 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 28 Dangerous builds = 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 : 562965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562965 -8.1726099 -8.1726099 -9.7984417 0.87358957 -0.63227242 -29.636642 -8.1726099 0 563000 -8.1731598 -8.1731598 -0.24208516 3.2684877 -5.1109766 1.1162334 -8.1731598 0 563100 -8.1731995 -8.1731995 0.47975422 1.3076957 0.12889631 0.0026706859 -8.1731995 0 563200 -8.1732047 -8.1732047 0.18252656 0.2573517 0.38209792 -0.091869927 -8.1732047 0 563300 -8.1732066 -8.1732066 -0.10948151 -0.29563732 0.018624149 -0.051431364 -8.1732066 0 563400 -8.1732079 -8.1732079 0.11139717 0.067140763 0.17137427 0.095676487 -8.1732079 0 563500 -8.1732081 -8.1732081 -0.0013669603 0.0017769229 0.067425402 -0.073303206 -8.1732081 0 563600 -8.1732082 -8.1732082 -0.059004599 -0.066085368 -0.053068123 -0.057860305 -8.1732082 0 563700 -8.1732082 -8.1732082 -0.021073611 -0.018104669 -0.024358507 -0.020757658 -8.1732082 0 563800 -8.1732082 -8.1732082 0.00032051174 0.0012330521 0.0005671714 -0.00083868828 -8.1732082 0 563900 -8.1732082 -8.1732082 0.00043726844 0.00018272555 0.00052276224 0.00060631752 -8.1732082 0 564000 -8.1732082 -8.1732082 -0.00010761162 -0.00017224784 -9.9175899e-05 -5.141114e-05 -8.1732082 0 564027 -8.1732082 -8.1732082 -2.7207672e-05 -3.5673247e-05 -3.063578e-05 -1.5313989e-05 -8.1732082 0 Loop time of 16.9467 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 = -8.1726098904 -8.1732081945 -8.1732081945 Force two-norm initial, final = 0.0815518 1.37241e-07 Force max component initial, final = 0.0797754 9.59636e-08 Final line search alpha, max atom move = 1 9.59636e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.249 | 16.249 | 16.249 | 0.0 | 95.88 Neigh | 0.16389 | 0.16389 | 0.16389 | 0.0 | 0.97 Comm | 0.080592 | 0.080592 | 0.080592 | 0.0 | 0.48 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0022461 | 0.0022461 | 0.0022461 | 0.0 | 0.01 Other | | 0.4509 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564027 -8.17855 -8.17855 -10.337204 0.30974619 -0.43156408 -30.889793 -8.17855 0 564100 -8.1791964 -8.1791964 -0.027145803 0.28711766 -0.50777666 0.13922159 -8.1791964 0 564200 -8.1792095 -8.1792095 0.1188487 0.035258654 0.49241367 -0.17112621 -8.1792095 0 564300 -8.1792104 -8.1792104 0.072203683 0.086487633 -0.13336783 0.26349125 -8.1792104 0 564400 -8.1792111 -8.1792111 0.14442002 0.18713138 0.1782238 0.06790488 -8.1792111 0 564500 -8.1792112 -8.1792112 -0.0031859765 -0.010187115 -0.011029172 0.011658357 -8.1792112 0 564600 -8.1792112 -8.1792112 -0.019400763 0.00095315293 0.0097096174 -0.06886506 -8.1792112 0 564700 -8.1792112 -8.1792112 0.015263342 0.010322583 0.0084631685 0.027004276 -8.1792112 0 564800 -8.1792112 -8.1792112 -0.0011453756 0.00061384782 -0.0019645474 -0.0020854272 -8.1792112 0 564900 -8.1792112 -8.1792112 -4.4764873e-05 -0.00012757995 -2.3289668e-05 1.6574999e-05 -8.1792112 0 564944 -8.1792112 -8.1792112 5.4036082e-05 6.5157736e-05 -6.3382549e-06 0.00010328877 -8.1792112 0 Loop time of 14.6698 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 = -8.17855004716 -8.17921120424 -8.17921120424 Force two-norm initial, final = 0.0849673 6.29951e-07 Force max component initial, final = 0.0831038 2.77896e-07 Final line search alpha, max atom move = 1 2.77896e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.837 | 13.837 | 13.837 | 0.0 | 94.32 Neigh | 0.099942 | 0.099942 | 0.099942 | 0.0 | 0.68 Comm | 0.2262 | 0.2262 | 0.2262 | 0.0 | 1.54 Output | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.25 Modify | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 0.01 Other | | 0.4677 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 564944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564944 -8.1846032 -8.1846032 -10.30932 -0.62779462 -0.014975877 -30.285189 -8.1846032 0 565000 -8.1852129 -8.1852129 -0.35379079 -1.1644725 -0.31157857 0.41467867 -8.1852129 0 565100 -8.1852443 -8.1852443 0.084171461 -0.60927135 -0.11908823 0.98087396 -8.1852443 0 565200 -8.1852462 -8.1852462 0.026211931 0.063733518 -0.0038740699 0.018776345 -8.1852462 0 565300 -8.1852463 -8.1852463 -0.0006247416 0.049931113 -0.044408058 -0.0073972796 -8.1852463 0 565400 -8.1852463 -8.1852463 0.0011631497 0.00082816159 0.0026438551 1.7432425e-05 -8.1852463 0 565500 -8.1852463 -8.1852463 -1.8940051e-05 -3.6502575e-05 -5.8904854e-05 3.8587277e-05 -8.1852463 0 565600 -8.1852463 -8.1852463 8.1980253e-06 3.7351036e-05 -5.2707891e-06 -7.486171e-06 -8.1852463 0 565654 -8.1852463 -8.1852463 7.2237218e-09 9.7443218e-08 -1.1784653e-07 4.2074474e-08 -8.1852463 0 Loop time of 11.4223 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18460320269 -8.18524634441 -8.18524634441 Force two-norm initial, final = 0.0833229 4.79483e-09 Force max component initial, final = 0.0814325 1.05085e-09 Final line search alpha, max atom move = 0.5 5.25427e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 93.61 Neigh | 0.1399 | 0.1399 | 0.1399 | 0.0 | 1.22 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 1.35 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.01 Other | | 0.4344 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 565654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565654 -8.1901682 -8.1901682 -9.2752022 -1.6916617 0.71296924 -26.846914 -8.1901682 0 565700 -8.1906544 -8.1906544 0.005451228 0.13659409 0.0081725316 -0.12841294 -8.1906544 0 565800 -8.190667 -8.190667 0.11454309 -0.33732201 0.43784342 0.24310785 -8.190667 0 565900 -8.1906697 -8.1906697 -0.10219764 -0.070934556 0.097976042 -0.3336344 -8.1906697 0 566000 -8.190672 -8.190672 0.25764514 0.23270335 0.14856944 0.39166261 -8.190672 0 566100 -8.1906747 -8.1906747 0.087457494 0.16521067 0.11328266 -0.016120846 -8.1906747 0 566200 -8.1906747 -8.1906747 -7.728381e-05 -6.4113059e-05 -0.00038942142 0.00022168305 -8.1906747 0 566300 -8.1906747 -8.1906747 0.00080198318 -0.00016508252 0.0017313415 0.00083969059 -8.1906747 0 566360 -8.1906747 -8.1906747 -1.1359475e-06 -2.6709574e-07 -1.6594738e-06 -1.481273e-06 -8.1906747 0 Loop time of 11.2782 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19016819707 -8.19067468981 -8.19067468981 Force two-norm initial, final = 0.0740289 1.2907e-07 Force max component initial, final = 0.0721498 3.21694e-08 Final line search alpha, max atom move = 0.5 1.60847e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.501 | 10.501 | 10.501 | 0.0 | 93.11 Neigh | 0.069535 | 0.069535 | 0.069535 | 0.0 | 0.62 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.96 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.01 Other | | 0.5971 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 566360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566360 -8.1944104 -8.1944104 -6.9940931 -2.8920584 1.7560617 -19.846283 -8.1944104 0 566400 -8.1946683 -8.1946683 -0.045871889 -0.1088932 -0.015144353 -0.01357811 -8.1946683 0 566500 -8.1946828 -8.1946828 -0.25653331 -0.063938564 -0.43739011 -0.26827124 -8.1946828 0 566600 -8.194683 -8.194683 -0.012518476 -0.0068870261 -0.01409324 -0.016575162 -8.194683 0 566700 -8.194683 -8.194683 0.0043229352 0.017519925 -0.0069185818 0.0023674628 -8.194683 0 566800 -8.194683 -8.194683 0.0046000513 0.0035588544 -6.9633729e-05 0.010310933 -8.194683 0 566900 -8.194683 -8.194683 -1.0984592e-05 -2.4306626e-05 -2.0064942e-05 1.1417793e-05 -8.194683 0 566901 -8.194683 -8.194683 7.8525281e-05 7.2475282e-05 8.4810399e-05 7.8290163e-05 -8.194683 0 Loop time of 8.63926 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 = -8.19441040292 -8.19468303211 -8.19468303211 Force two-norm initial, final = 0.0553669 3.90312e-07 Force max component initial, final = 0.0533123 2.27742e-07 Final line search alpha, max atom move = 1 2.27742e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0776 | 8.0776 | 8.0776 | 0.0 | 93.50 Neigh | 0.066673 | 0.066673 | 0.066673 | 0.0 | 0.77 Comm | 0.15951 | 0.15951 | 0.15951 | 0.0 | 1.85 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.01 Other | | 0.3341 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 566901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566901 -8.1965039 -8.1965039 -3.4312543 -3.9698798 3.0863768 -9.4102599 -8.1965039 0 567000 -8.1965639 -8.1965639 -0.0031647798 -0.057209865 0.062547691 -0.014832166 -8.1965639 0 567100 -8.196564 -8.196564 0.00040316108 -0.0063814935 0.01010914 -0.0025181638 -8.196564 0 567200 -8.196564 -8.196564 1.6258454e-05 -0.00013816612 0.00046882709 -0.00028188561 -8.196564 0 567218 -8.196564 -8.196564 -0.00018915827 0.00010218114 -0.00015283371 -0.00051682224 -8.196564 0 Loop time of 5.03476 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19650388325 -8.1965639535 -8.1965639535 Force two-norm initial, final = 0.0292127 1.56797e-06 Force max component initial, final = 0.0252705 1.38793e-06 Final line search alpha, max atom move = 1 1.38793e-06 Iterations, force evaluations = 317 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7283 | 4.7283 | 4.7283 | 0.0 | 93.91 Neigh | 0.043277 | 0.043277 | 0.043277 | 0.0 | 0.86 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 2.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.01 Other | | 0.1487 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 567218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567218 -8.1961063 -8.1961063 0.7252992 -4.7805116 4.4278163 2.5285928 -8.1961063 0 567300 -8.1961121 -8.1961121 -0.064121055 -0.039935448 -0.15324837 0.00082065333 -8.1961121 0 567400 -8.1961122 -8.1961122 -0.0048903543 0.0025063181 -0.0076882726 -0.0094891085 -8.1961122 0 567500 -8.1961122 -8.1961122 -0.0018044979 -0.0038035192 -0.0019710278 0.00036105319 -8.1961122 0 567600 -8.1961122 -8.1961122 0.0028288342 0.0024397462 0.00021969359 0.0058270628 -8.1961122 0 567629 -8.1961122 -8.1961122 0.00022065774 0.00037815299 0.00042933368 -0.00014551346 -8.1961122 0 Loop time of 6.56718 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19610634703 -8.19611218313 -8.19611218313 Force two-norm initial, final = 0.0188281 2.1961e-06 Force max component initial, final = 0.0128358 1.15266e-06 Final line search alpha, max atom move = 1 1.15266e-06 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.306 | 6.306 | 6.306 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055732 | 0.055732 | 0.055732 | 0.0 | 0.85 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.01 Other | | 0.2045 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 567629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567629 -8.1936462 -8.1936462 4.4271278 -5.1108411 5.3476156 13.044609 -8.1936462 0 567700 -8.193751 -8.193751 0.46691782 0.52996348 0.63157737 0.23921261 -8.193751 0 567800 -8.1937519 -8.1937519 -0.0039706447 -0.0072303006 0.0097221558 -0.014403789 -8.1937519 0 567900 -8.1937519 -8.1937519 -0.00082207218 -0.0011078729 -0.0019996116 0.00064126797 -8.1937519 0 567940 -8.1937519 -8.1937519 -0.00022828388 -0.00037044322 0.00019124979 -0.00050565821 -8.1937519 0 Loop time of 4.99701 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19364624783 -8.19375186935 -8.19375186935 Force two-norm initial, final = 0.041027 1.95487e-06 Force max component initial, final = 0.0350262 1.35767e-06 Final line search alpha, max atom move = 1 1.35767e-06 Iterations, force evaluations = 311 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7678 | 4.7678 | 4.7678 | 0.0 | 95.41 Neigh | 0.047461 | 0.047461 | 0.047461 | 0.0 | 0.95 Comm | 0.073183 | 0.073183 | 0.073183 | 0.0 | 1.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.01 Other | | 0.1078 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 567940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567940 -8.1900047 -8.1900047 6.8811144 -4.9444813 5.6417723 19.946052 -8.1900047 0 568000 -8.1902357 -8.1902357 -0.15768569 -0.1231533 -0.57318429 0.22328052 -8.1902357 0 568100 -8.1902385 -8.1902385 -0.14745597 -0.0790424 -0.082651525 -0.28067397 -8.1902385 0 568200 -8.1902386 -8.1902386 0.023339207 0.089450332 -0.010964629 -0.0084680811 -8.1902386 0 568300 -8.1902387 -8.1902387 -0.0020202552 0.026275597 -0.023001803 -0.0093345597 -8.1902387 0 568400 -8.1902387 -8.1902387 -0.00095922811 0.0003788206 -0.0010799685 -0.0021765364 -8.1902387 0 568500 -8.1902387 -8.1902387 -9.7212702e-05 -0.00020962847 0.00014023695 -0.00022224659 -8.1902387 0 568600 -8.1902387 -8.1902387 -3.025653e-05 -0.00010400283 6.1152124e-06 7.1180275e-06 -8.1902387 0 568654 -8.1902387 -8.1902387 -5.8391295e-07 -1.169065e-06 -6.298228e-07 4.7148964e-08 -8.1902387 0 Loop time of 11.3827 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19000470486 -8.19023866405 -8.19023866405 Force two-norm initial, final = 0.0584646 1.92106e-08 Force max component initial, final = 0.0535668 3.95759e-09 Final line search alpha, max atom move = 0.5 1.97879e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.793 | 10.793 | 10.793 | 0.0 | 94.82 Neigh | 0.046108 | 0.046108 | 0.046108 | 0.0 | 0.41 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.95 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.01 Other | | 0.4338 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 568654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568654 -8.1860079 -8.1860079 7.8484926 -4.6031567 5.3695836 22.779051 -8.1860079 0 568700 -8.1862913 -8.1862913 -0.025506437 0.38444378 -0.49995 0.03898691 -8.1862913 0 568800 -8.1863046 -8.1863046 0.19092389 0.17036391 0.23789647 0.16451131 -8.1863046 0 568900 -8.1863047 -8.1863047 0.03630527 0.028005972 0.035788439 0.045121399 -8.1863047 0 569000 -8.1863048 -8.1863048 0.035583137 0.038039798 0.029916037 0.038793575 -8.1863048 0 569100 -8.1863048 -8.1863048 -0.0003961665 0.0009759504 0.0021285744 -0.0042930243 -8.1863048 0 569200 -8.1863048 -8.1863048 9.2793178e-06 -3.7304298e-05 2.215947e-05 4.2982781e-05 -8.1863048 0 569300 -8.1863048 -8.1863048 3.4433455e-06 1.1643472e-07 1.5502877e-05 -5.2892753e-06 -8.1863048 0 569344 -8.1863048 -8.1863048 7.4066883e-07 2.7793849e-06 2.9749549e-06 -3.5323333e-06 -8.1863048 0 Loop time of 11.0086 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18600788901 -8.18630482228 -8.18630482228 Force two-norm initial, final = 0.0654886 1.45538e-08 Force max component initial, final = 0.061192 9.48843e-09 Final line search alpha, max atom move = 1 9.48843e-09 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 94.21 Neigh | 0.065108 | 0.065108 | 0.065108 | 0.0 | 0.59 Comm | 0.28267 | 0.28267 | 0.28267 | 0.0 | 2.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.01 Other | | 0.2884 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 569344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569344 -8.1821959 -8.1821959 7.7096987 -4.0453238 4.7489025 22.425517 -8.1821959 0 569400 -8.1824746 -8.1824746 -0.48711086 -0.3403509 -0.013910538 -1.1070711 -8.1824746 0 569500 -8.1824777 -8.1824777 -0.097849995 -0.10307749 -0.066675911 -0.12379659 -8.1824777 0 569600 -8.1824787 -8.1824787 -0.10527997 -0.06884398 -0.1639333 -0.083062617 -8.1824787 0 569700 -8.1824797 -8.1824797 0.073789425 0.31718223 0.57026712 -0.66608108 -8.1824797 0 569800 -8.1824805 -8.1824805 0.1557518 0.1698295 0.25194223 0.045483667 -8.1824805 0 569900 -8.1824806 -8.1824806 0.0013478154 -0.026779923 -0.0034235766 0.034246945 -8.1824806 0 570000 -8.1824806 -8.1824806 -0.068178949 -0.06929203 -0.022392237 -0.11285258 -8.1824806 0 570100 -8.1824807 -8.1824807 0.018407235 -0.0035589523 0.0055208854 0.053259773 -8.1824807 0 570200 -8.1824807 -8.1824807 -0.00025010322 0.0013400772 0.00054930295 -0.0026396898 -8.1824807 0 570260 -8.1824807 -8.1824807 -5.8284453e-05 -7.23097e-05 -0.00018550404 8.2960383e-05 -8.1824807 0 Loop time of 14.6739 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18219593504 -8.18248067465 -8.18248067465 Force two-norm initial, final = 0.0639346 7.16239e-07 Force max component initial, final = 0.0602617 4.98615e-07 Final line search alpha, max atom move = 1 4.98615e-07 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.724 | 13.724 | 13.724 | 0.0 | 93.52 Neigh | 0.043486 | 0.043486 | 0.043486 | 0.0 | 0.30 Comm | 0.27519 | 0.27519 | 0.27519 | 0.0 | 1.88 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.14 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.01 Other | | 0.6091 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 570260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570260 -8.1788582 -8.1788582 6.8761521 -3.3924424 3.9569525 20.063946 -8.1788582 0 570300 -8.1790741 -8.1790741 -0.48550056 -0.24511684 -1.0194934 -0.19189147 -8.1790741 0 570400 -8.1790859 -8.1790859 -0.010311629 0.0023013101 -0.0076200119 -0.025616184 -8.1790859 0 570500 -8.1790859 -8.1790859 -0.00079275779 0.0012996315 -0.00015747622 -0.0035204287 -8.1790859 0 570600 -8.1790859 -8.1790859 -6.6940911e-05 -1.3240842e-05 4.4336808e-05 -0.0002319187 -8.1790859 0 570615 -8.1790859 -8.1790859 -3.473587e-08 1.5675841e-07 2.1243242e-07 -4.7339844e-07 -8.1790859 0 Loop time of 5.75044 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17885817467 -8.17908591464 -8.17908591464 Force two-norm initial, final = 0.0569505 6.47197e-08 Force max component initial, final = 0.0539333 1.38176e-08 Final line search alpha, max atom move = 0.5 6.90879e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5038 | 5.5038 | 5.5038 | 0.0 | 95.71 Neigh | 0.069379 | 0.069379 | 0.069379 | 0.0 | 1.21 Comm | 0.054651 | 0.054651 | 0.054651 | 0.0 | 0.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.01 Other | | 0.1218 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 570615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570615 -8.1761304 -8.1761304 5.6713706 -2.7035927 3.1198616 16.597843 -8.1761304 0 570700 -8.1762867 -8.1762867 0.048702546 0.043049053 0.016823232 0.086235352 -8.1762867 0 570800 -8.1762872 -8.1762872 0.0095308332 0.051991512 0.043631689 -0.067030701 -8.1762872 0 570900 -8.1762873 -8.1762873 -0.002411836 -0.0094341223 -0.023960511 0.026159126 -8.1762873 0 571000 -8.1762873 -8.1762873 0.025653506 0.030255054 0.048057846 -0.0013523827 -8.1762873 0 571100 -8.1762873 -8.1762873 0.0086284739 0.0059314185 -0.0014792309 0.021433234 -8.1762873 0 571200 -8.1762873 -8.1762873 -0.0028219195 -0.004909728 -0.0051030929 0.0015470623 -8.1762873 0 571300 -8.1762873 -8.1762873 -0.00019761198 -0.00010467526 -7.1474569e-05 -0.00041668612 -8.1762873 0 571303 -8.1762873 -8.1762873 0.00031768423 0.00086219731 0.00044486247 -0.00035400711 -8.1762873 0 Loop time of 10.9727 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 = -8.17613043596 -8.17628731178 -8.17628731178 Force two-norm initial, final = 0.0469938 2.79544e-06 Force max component initial, final = 0.0446295 2.31905e-06 Final line search alpha, max atom move = 1 2.31905e-06 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.271 | 10.271 | 10.271 | 0.0 | 93.60 Neigh | 0.050291 | 0.050291 | 0.050291 | 0.0 | 0.46 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 1.32 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.01 Other | | 0.5058 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 571303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571303 -8.1740742 -8.1740742 4.2499696 -2.0515384 2.2229926 12.578455 -8.1740742 0 571400 -8.1741617 -8.1741617 0.029870282 -0.26204376 0.40459053 -0.052935923 -8.1741617 0 571500 -8.1741644 -8.1741644 -0.078423364 0.13766564 -0.19716204 -0.17577369 -8.1741644 0 571600 -8.1741649 -8.1741649 -0.12755253 -0.04984924 -0.23078266 -0.10202569 -8.1741649 0 571700 -8.1741652 -8.1741652 -0.0062561617 -0.009283159 -0.017374438 0.0078891121 -8.1741652 0 571800 -8.1741652 -8.1741652 0.0050717647 0.01976444 -0.0096030324 0.0050538864 -8.1741652 0 571900 -8.1741652 -8.1741652 0.001544189 0.0027071664 -0.00037323159 0.0022986323 -8.1741652 0 572000 -8.1741652 -8.1741652 1.3008802e-05 5.4947467e-05 -4.8926516e-05 3.3005456e-05 -8.1741652 0 572013 -8.1741652 -8.1741652 8.0791434e-06 -3.3625784e-06 1.7102522e-05 1.0497487e-05 -8.1741652 0 Loop time of 11.2836 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17407422131 -8.17416524213 -8.17416524213 Force two-norm initial, final = 0.0355483 6.14963e-08 Force max component initial, final = 0.0338305 4.60063e-08 Final line search alpha, max atom move = 0.5 2.30032e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.637 | 10.637 | 10.637 | 0.0 | 94.27 Neigh | 0.043423 | 0.043423 | 0.043423 | 0.0 | 0.38 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 1.42 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.01 Other | | 0.4408 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 572013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572013 -8.1727137 -8.1727137 2.8145028 -1.3428624 1.4355731 8.3507977 -8.1727137 0 572100 -8.1727526 -8.1727526 -0.051640326 -0.13639406 -0.19005537 0.17152846 -8.1727526 0 572200 -8.172754 -8.172754 -0.25749308 -0.44413045 -0.33057349 0.002224695 -8.172754 0 572300 -8.1727543 -8.1727543 -0.042664604 -0.044405704 -0.07313801 -0.010450099 -8.1727543 0 572400 -8.1727544 -8.1727544 0.077971358 0.081545557 0.10945301 0.042915502 -8.1727544 0 572500 -8.1727544 -8.1727544 0.0082538509 0.0023984601 0.0087560966 0.013606996 -8.1727544 0 572600 -8.1727544 -8.1727544 -0.00045320554 -0.00026482647 -0.00076998498 -0.00032480518 -8.1727544 0 572700 -8.1727544 -8.1727544 0.00014762092 8.5092409e-05 0.00030973053 4.8039818e-05 -8.1727544 0 572719 -8.1727544 -8.1727544 -3.2707998e-06 -2.6615973e-06 -5.6093947e-06 -1.5414072e-06 -8.1727544 0 Loop time of 11.2269 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1727136797 -8.17275438634 -8.17275438634 Force two-norm initial, final = 0.0235752 4.67517e-07 Force max component initial, final = 0.0224644 1.24002e-07 Final line search alpha, max atom move = 0.5 6.20011e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.197 | 10.197 | 10.197 | 0.0 | 90.83 Neigh | 0.047482 | 0.047482 | 0.047482 | 0.0 | 0.42 Comm | 0.16065 | 0.16065 | 0.16065 | 0.0 | 1.43 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0422 | 0.0422 | 0.0422 | 0.0 | 0.38 Other | | 0.7792 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 572719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572719 -8.1720575 -8.1720575 1.3719563 -0.6491051 0.69216259 4.0728113 -8.1720575 0 572800 -8.1720672 -8.1720672 0.17605478 0.22816126 0.0077163996 0.29228669 -8.1720672 0 572900 -8.1720674 -8.1720674 0.029561896 -0.013611573 0.087536261 0.014760999 -8.1720674 0 573000 -8.1720674 -8.1720674 0.012852263 0.022218029 0.012566471 0.003772289 -8.1720674 0 573100 -8.1720674 -8.1720674 0.0015057068 0.0027042321 0.00075328964 0.0010595986 -8.1720674 0 573200 -8.1720674 -8.1720674 -0.00010378851 0.00056420139 -0.00013877521 -0.00073679171 -8.1720674 0 573300 -8.1720674 -8.1720674 -1.5076059e-05 -2.1791734e-06 7.2682652e-05 -0.00011573165 -8.1720674 0 573400 -8.1720674 -8.1720674 -3.2739575e-06 -2.5710376e-05 2.3599532e-05 -7.7110284e-06 -8.1720674 0 573435 -8.1720674 -8.1720674 -5.077993e-09 9.5209839e-08 3.4324364e-08 -1.4476818e-07 -8.1720674 0 Loop time of 11.3448 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17205750759 -8.17206739458 -8.17206739458 Force two-norm initial, final = 0.0114942 4.35776e-09 Force max component initial, final = 0.0109577 8.12503e-10 Final line search alpha, max atom move = 0.5 4.06251e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.449 | 10.449 | 10.449 | 0.0 | 92.10 Neigh | 0.01898 | 0.01898 | 0.01898 | 0.0 | 0.17 Comm | 0.22578 | 0.22578 | 0.22578 | 0.0 | 1.99 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.062798 | 0.062798 | 0.062798 | 0.0 | 0.55 Other | | 0.5882 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 573435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573435 -8.1721077 -8.1721077 -0.050983172 0.023973594 -0.02095283 -0.15597028 -8.1721077 0 573500 -8.1721077 -8.1721077 -0.00047436271 -0.00032715249 -0.00050704638 -0.00058888926 -8.1721077 0 573600 -8.1721077 -8.1721077 -0.00054994878 -0.00031008251 -0.00073208097 -0.00060768286 -8.1721077 0 573700 -8.1721077 -8.1721077 -1.2701527e-06 -1.8551959e-06 -1.330164e-06 -6.2509813e-07 -8.1721077 0 573734 -8.1721077 -8.1721077 3.0182364e-08 3.0340777e-08 4.7548512e-08 1.2657803e-08 -8.1721077 0 Loop time of 4.71387 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17210772296 -8.17210773357 -8.17210773357 Force two-norm initial, final = 0.000433644 2.31718e-10 Force max component initial, final = 0.000419657 1.27935e-10 Final line search alpha, max atom move = 1 1.27935e-10 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2574 | 4.2574 | 4.2574 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084312 | 0.084312 | 0.084312 | 0.0 | 1.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.021095 | 0.021095 | 0.021095 | 0.0 | 0.45 Other | | 0.351 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 573734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573734 -8.1728643 -8.1728643 -1.4613759 0.64460748 -0.71287609 -4.3158592 -8.1728643 0 573800 -8.1728754 -8.1728754 0.018522718 0.074833074 -0.032421573 0.013156654 -8.1728754 0 573900 -8.1728754 -8.1728754 0.010897093 0.032521541 -0.01502487 0.015194607 -8.1728754 0 574000 -8.1728754 -8.1728754 0.001246104 0.0011155545 0.000248097 0.0023746604 -8.1728754 0 574100 -8.1728754 -8.1728754 0.00025257472 0.00050225034 0.00020262237 5.2851444e-05 -8.1728754 0 574200 -8.1728754 -8.1728754 -1.4196843e-05 -1.8360272e-05 -1.0570794e-05 -1.3659463e-05 -8.1728754 0 574300 -8.1728754 -8.1728754 1.4767806e-07 1.050529e-07 2.5564562e-07 8.2335662e-08 -8.1728754 0 574330 -8.1728754 -8.1728754 8.9770299e-09 5.8991181e-08 3.0607005e-09 -3.5120792e-08 -8.1728754 0 Loop time of 9.42506 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17286429234 -8.17287541283 -8.17287541283 Force two-norm initial, final = 0.0121415 1.87968e-10 Force max component initial, final = 0.0116123 1.5871e-10 Final line search alpha, max atom move = 1 1.5871e-10 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9843 | 8.9843 | 8.9843 | 0.0 | 95.32 Neigh | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.01 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 1.27 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.23 Other | | 0.2979 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 574330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574330 -8.1743209 -8.1743209 -2.8666046 1.1994133 -1.4111597 -8.3880673 -8.1743209 0 574400 -8.174362 -8.174362 -0.26652282 -0.38544236 0.062805306 -0.4769314 -8.174362 0 574500 -8.1743634 -8.1743634 0.0018501235 -0.10492774 0.046803846 0.063674266 -8.1743634 0 574600 -8.1743635 -8.1743635 0.023001282 0.049078512 0.021607211 -0.0016818755 -8.1743635 0 574700 -8.1743635 -8.1743635 -0.0084159954 -5.3750631e-05 -0.0035804895 -0.021613746 -8.1743635 0 574800 -8.1743635 -8.1743635 0.0041456467 0.0046451213 0.003865989 0.0039258297 -8.1743635 0 574900 -8.1743635 -8.1743635 -2.1469837e-05 -0.0014752206 -0.0032968999 0.004707711 -8.1743635 0 575000 -8.1743635 -8.1743635 -1.1550411e-05 -9.4887374e-06 -1.1998429e-05 -1.3164065e-05 -8.1743635 0 575037 -8.1743635 -8.1743635 -5.1909062e-08 3.1458366e-07 -3.6857421e-07 -1.0173664e-07 -8.1743635 0 Loop time of 11.2001 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17432090731 -8.17436351758 -8.17436351758 Force two-norm initial, final = 0.023586 2.36729e-08 Force max component initial, final = 0.0225674 6.76368e-09 Final line search alpha, max atom move = 0.5 3.38184e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 96.38 Neigh | 0.061208 | 0.061208 | 0.061208 | 0.0 | 0.55 Comm | 0.046894 | 0.046894 | 0.046894 | 0.0 | 0.42 Output | 0.020591 | 0.020591 | 0.020591 | 0.0 | 0.18 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 0.2752 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 575037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575037 -8.1764667 -8.1764667 -4.1499492 1.803537 -2.122781 -12.130603 -8.1764667 0 575100 -8.1765559 -8.1765559 0.58010181 0.8880996 0.53035104 0.3218548 -8.1765559 0 575200 -8.176558 -8.176558 -0.02087541 -0.064505 -0.0076048538 0.0094836256 -8.176558 0 575300 -8.1765581 -8.1765581 0.00092444185 -0.0021003239 0.0063683682 -0.0014947187 -8.1765581 0 575400 -8.1765581 -8.1765581 8.8467457e-05 -0.00071675404 -0.0010766921 0.0020588485 -8.1765581 0 575500 -8.1765581 -8.1765581 -0.00055113013 -0.00066783463 -0.0010581177 7.2561919e-05 -8.1765581 0 575600 -8.1765581 -8.1765581 -7.080215e-05 -0.0003933105 0.00076566011 -0.00058475606 -8.1765581 0 575700 -8.1765581 -8.1765581 1.0270581e-05 1.9966281e-05 -9.3382011e-06 2.0183665e-05 -8.1765581 0 575800 -8.1765581 -8.1765581 4.6824276e-07 7.7432557e-06 -7.0103586e-06 6.7183123e-07 -8.1765581 0 575811 -8.1765581 -8.1765581 -1.0831705e-07 6.3859882e-07 -3.4659533e-07 -6.1695466e-07 -8.1765581 0 Loop time of 12.2305 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 = -8.17646670678 -8.17655806359 -8.17655806359 Force two-norm initial, final = 0.0341782 2.8683e-09 Force max component initial, final = 0.0326318 1.71745e-09 Final line search alpha, max atom move = 1 1.71745e-09 Iterations, force evaluations = 774 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 90.46 Neigh | 0.046258 | 0.046258 | 0.046258 | 0.0 | 0.38 Comm | 0.33094 | 0.33094 | 0.33094 | 0.0 | 2.71 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.17 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.18 Other | | 0.7474 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 575811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575811 -8.1792714 -8.1792714 -5.3421866 2.3350433 -2.8702982 -15.491305 -8.1792714 0 575900 -8.1794183 -8.1794183 -0.31492408 -0.014557952 -0.77313453 -0.15707977 -8.1794183 0 576000 -8.1794234 -8.1794234 0.12929577 -0.050709886 0.01791743 0.42067977 -8.1794234 0 576100 -8.1794238 -8.1794238 0.024126144 0.066560365 0.025582363 -0.019764297 -8.1794238 0 576200 -8.179424 -8.179424 0.033684948 0.038805595 0.032023427 0.030225823 -8.179424 0 576300 -8.179424 -8.179424 0.00070952553 -0.0024834977 -0.001819239 0.0064313133 -8.179424 0 576400 -8.179424 -8.179424 -0.0005659645 -0.00034147906 -0.00025009095 -0.0011063235 -8.179424 0 576452 -8.179424 -8.179424 3.0729211e-05 0.00022217075 0.00022427698 -0.00035426009 -8.179424 0 Loop time of 10.1925 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17927137248 -8.17942402824 -8.17942402824 Force two-norm initial, final = 0.0437405 1.51159e-06 Force max component initial, final = 0.0416638 9.528e-07 Final line search alpha, max atom move = 1 9.528e-07 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.367 | 9.367 | 9.367 | 0.0 | 91.90 Neigh | 0.067166 | 0.067166 | 0.067166 | 0.0 | 0.66 Comm | 0.29373 | 0.29373 | 0.29373 | 0.0 | 2.88 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.01 Other | | 0.463 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 15 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 : 576452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576452 -8.1826621 -8.1826621 -6.2842481 2.9088462 -3.5381946 -18.223396 -8.1826621 0 576500 -8.1828721 -8.1828721 -0.068609836 -0.091373068 -0.0071570717 -0.10729937 -8.1828721 0 576600 -8.182878 -8.182878 -0.055685837 -0.090740453 -0.19212872 0.11581166 -8.182878 0 576700 -8.1828781 -8.1828781 -0.068008842 -0.034714922 -0.077232205 -0.092079398 -8.1828781 0 576800 -8.1828781 -8.1828781 -0.0041899028 -0.017698148 -0.0031608046 0.008289244 -8.1828781 0 576900 -8.1828781 -8.1828781 0.0008075429 0.0019674394 -0.0014680356 0.0019232249 -8.1828781 0 577000 -8.1828781 -8.1828781 -0.00054867405 -0.0015821032 0.0014158769 -0.0014797958 -8.1828781 0 577100 -8.1828781 -8.1828781 4.1584807e-05 8.5633787e-05 -0.00030736889 0.00034648952 -8.1828781 0 577195 -8.1828781 -8.1828781 8.8402204e-05 7.9285856e-05 8.2633806e-05 0.00010328695 -8.1828781 0 Loop time of 11.8316 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 = -8.18266211308 -8.18287808676 -8.18287808676 Force two-norm initial, final = 0.0516041 4.4389e-07 Force max component initial, final = 0.0489989 2.77726e-07 Final line search alpha, max atom move = 1 2.77726e-07 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 92.14 Neigh | 0.054299 | 0.054299 | 0.054299 | 0.0 | 0.46 Comm | 0.18739 | 0.18739 | 0.18739 | 0.0 | 1.58 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 0.6869 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 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 : 577195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577195 -8.1864776 -8.1864776 -6.8744111 3.4750257 -4.1562438 -19.942015 -8.1864776 0 577200 -8.1866444 -8.1866444 4.7802314 10.866479 10.958556 -7.4843409 -8.1866444 0 577300 -8.1867289 -8.1867289 0.16780843 -0.38185483 0.23759341 0.64768673 -8.1867289 0 577400 -8.1867381 -8.1867381 0.020339261 -0.1255339 -0.2656026 0.45215429 -8.1867381 0 577500 -8.18674 -8.18674 -0.087294905 0.16233201 0.024528407 -0.44874513 -8.18674 0 577600 -8.1867412 -8.1867412 0.047508719 0.057392635 -0.0016935912 0.086827114 -8.1867412 0 577700 -8.1867415 -8.1867415 0.028930806 0.032115404 0.033034014 0.021643001 -8.1867415 0 577800 -8.1867415 -8.1867415 0.019318515 0.00076769686 0.026333459 0.030854388 -8.1867415 0 577900 -8.1867415 -8.1867415 -0.0014686025 -0.00035283533 -0.0023247533 -0.001728219 -8.1867415 0 578000 -8.1867415 -8.1867415 -0.0031479273 -0.0038166241 -0.0025684086 -0.0030587492 -8.1867415 0 578100 -8.1867415 -8.1867415 -0.00028038052 -0.00062788345 -5.227821e-05 -0.0001609799 -8.1867415 0 578200 -8.1867415 -8.1867415 -3.4039083e-05 -7.805266e-05 7.813831e-06 -3.1878419e-05 -8.1867415 0 578296 -8.1867415 -8.1867415 -3.8833764e-06 -7.5040508e-06 3.0561566e-08 -4.17664e-06 -8.1867415 0 Loop time of 17.4681 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18647761366 -8.18674153402 -8.18674153402 Force two-norm initial, final = 0.0567476 2.37449e-08 Force max component initial, final = 0.0536036 2.01618e-08 Final line search alpha, max atom move = 1 2.01618e-08 Iterations, force evaluations = 1101 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.146 | 16.146 | 16.146 | 0.0 | 92.43 Neigh | 0.031024 | 0.031024 | 0.031024 | 0.0 | 0.18 Comm | 0.39577 | 0.39577 | 0.39577 | 0.0 | 2.27 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0023861 | 0.0023861 | 0.0023861 | 0.0 | 0.01 Other | | 0.8929 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 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 : 578296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578296 -8.1904126 -8.1904126 -6.8909144 4.0135687 -4.6676124 -20.0187 -8.1904126 0 578300 -8.190506 -8.190506 -5.6260528 -1.5737913 14.434232 -29.7386 -8.190506 0 578400 -8.1906824 -8.1906824 0.02418433 -0.065872596 -0.074756885 0.21318247 -8.1906824 0 578500 -8.1906829 -8.1906829 0.020370877 0.0063694148 0.064346125 -0.0096029096 -8.1906829 0 578600 -8.190683 -8.190683 -0.036442489 -0.04892155 -0.0094764403 -0.050929477 -8.190683 0 578700 -8.190683 -8.190683 -0.001939043 -0.0015911444 -0.0017927336 -0.002433251 -8.190683 0 578800 -8.190683 -8.190683 0.00017601156 -0.00053010013 -0.00042497772 0.0014831125 -8.190683 0 578900 -8.190683 -8.190683 0.00013187416 0.00014721797 0.0001650181 8.3386412e-05 -8.190683 0 578915 -8.190683 -8.190683 8.5161989e-05 0.00010138237 0.000104307 4.9796599e-05 -8.190683 0 Loop time of 9.86947 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 = -8.19041261301 -8.19068301233 -8.19068301233 Force two-norm initial, final = 0.0574983 4.66895e-07 Force max component initial, final = 0.0537921 2.80218e-07 Final line search alpha, max atom move = 1 2.80218e-07 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0357 | 9.0357 | 9.0357 | 0.0 | 91.55 Neigh | 0.014531 | 0.014531 | 0.014531 | 0.0 | 0.15 Comm | 0.080498 | 0.080498 | 0.080498 | 0.0 | 0.82 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.017621 | 0.017621 | 0.017621 | 0.0 | 0.18 Other | | 0.7209 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578915 -8.1939485 -8.1939485 -6.0591584 4.3824895 -4.9741323 -17.585832 -8.1939485 0 579000 -8.1941578 -8.1941578 -0.048018933 -0.044626745 -0.018431332 -0.080998721 -8.1941578 0 579100 -8.1941594 -8.1941594 0.0017379737 -0.034800995 0.02071733 0.019297586 -8.1941594 0 579200 -8.1941594 -8.1941594 -0.00014180907 -0.00089067288 0.00042060792 4.4637754e-05 -8.1941594 0 579270 -8.1941594 -8.1941594 -7.3689734e-08 -1.0099552e-06 -4.002167e-06 4.791053e-06 -8.1941594 0 Loop time of 5.6766 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19394854692 -8.194159373 -8.194159373 Force two-norm initial, final = 0.0515577 2.90853e-07 Force max component initial, final = 0.0472397 5.37649e-08 Final line search alpha, max atom move = 0.5 2.68824e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1898 | 5.1898 | 5.1898 | 0.0 | 91.42 Neigh | 0.041541 | 0.041541 | 0.041541 | 0.0 | 0.73 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 2.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.021197 | 0.021197 | 0.021197 | 0.0 | 0.37 Other | | 0.2962 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 579270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579270 -8.1963349 -8.1963349 -3.9387059 4.7268183 -4.9010262 -11.64191 -8.1963349 0 579300 -8.196422 -8.196422 0.097038752 1.1819613 -1.6496301 0.75878504 -8.196422 0 579400 -8.196428 -8.196428 -0.037775427 -0.031386014 -0.025953561 -0.055986708 -8.196428 0 579500 -8.1964281 -8.1964281 0.00018528626 3.3152557e-05 -0.00015951587 0.0006822221 -8.1964281 0 579541 -8.1964281 -8.1964281 0.00022994518 0.0003262304 0.00029038428 7.3220855e-05 -8.1964281 0 Loop time of 4.28903 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19633489107 -8.19642806914 -8.19642806914 Force two-norm initial, final = 0.0368898 1.2159e-06 Force max component initial, final = 0.0312644 8.75779e-07 Final line search alpha, max atom move = 1 8.75779e-07 Iterations, force evaluations = 271 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7901 | 3.7901 | 3.7901 | 0.0 | 88.37 Neigh | 0.066334 | 0.066334 | 0.066334 | 0.0 | 1.55 Comm | 0.10803 | 0.10803 | 0.10803 | 0.0 | 2.52 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.3238 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 579541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579541 -8.1967351 -8.1967351 -0.462483 4.7283222 -4.3221829 -1.7935883 -8.1967351 0 579600 -8.1967389 -8.1967389 -0.011475035 0.02643747 -0.030028001 -0.030834575 -8.1967389 0 579700 -8.196739 -8.196739 -0.00065190429 0.044624798 -0.025358915 -0.021221596 -8.196739 0 579800 -8.196739 -8.196739 0.0011309494 0.0040886298 -0.00076922689 7.344536e-05 -8.196739 0 579900 -8.196739 -8.196739 0.00026207703 2.9105623e-05 -0.00014347068 0.00090059614 -8.196739 0 580000 -8.196739 -8.196739 -6.4805981e-06 -1.749469e-05 -9.9861974e-06 8.0390934e-06 -8.196739 0 580022 -8.196739 -8.196739 -8.5148485e-06 -8.3416332e-06 -2.4188494e-06 -1.4784063e-05 -8.196739 0 Loop time of 7.55718 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 = -8.19673511713 -8.196739039 -8.196739039 Force two-norm initial, final = 0.017897 4.82321e-08 Force max component initial, final = 0.0126958 3.96966e-08 Final line search alpha, max atom move = 1 3.96966e-08 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2523 | 7.2523 | 7.2523 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095246 | 0.095246 | 0.095246 | 0.0 | 1.26 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.28 Other | | 0.1881 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 580022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580022 -8.1946302 -8.1946302 3.9551045 4.3245179 -3.2827997 10.823595 -8.1946302 0 580100 -8.1946998 -8.1946998 -0.019917261 -0.6623798 0.28567401 0.31695401 -8.1946998 0 580200 -8.194702 -8.194702 -0.11046256 -0.28679291 -0.20871165 0.16411689 -8.194702 0 580300 -8.1947023 -8.1947023 0.04898428 0.085511806 -0.014888642 0.076329675 -8.1947023 0 580400 -8.1947024 -8.1947024 0.031615381 0.074376091 -0.015309173 0.035779225 -8.1947024 0 580500 -8.1947024 -8.1947024 -0.005523045 -0.0053580127 -0.00077233643 -0.010438786 -8.1947024 0 580600 -8.1947024 -8.1947024 -0.0028722204 -0.0043822851 -0.002082623 -0.0021517532 -8.1947024 0 580700 -8.1947024 -8.1947024 -0.00021094425 0.0011679925 -0.0013817685 -0.00041905676 -8.1947024 0 580800 -8.1947024 -8.1947024 6.928578e-05 0.0018420825 0.00065716517 -0.0022913903 -8.1947024 0 580900 -8.1947024 -8.1947024 -0.001407458 -0.0014277005 -0.0016852903 -0.0011093833 -8.1947024 0 581000 -8.1947024 -8.1947024 9.1005731e-06 -9.0196216e-06 -8.0526624e-06 4.4374003e-05 -8.1947024 0 581025 -8.1947024 -8.1947024 9.3355821e-06 1.2735983e-05 2.3727793e-05 -8.4570299e-06 -8.1947024 0 Loop time of 15.7742 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 = -8.19463015922 -8.19470239379 -8.19470239379 Force two-norm initial, final = 0.0331587 7.61648e-08 Force max component initial, final = 0.0290614 6.37251e-08 Final line search alpha, max atom move = 1 6.37251e-08 Iterations, force evaluations = 1003 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.676 | 14.676 | 14.676 | 0.0 | 93.04 Neigh | 0.0040009 | 0.0040009 | 0.0040009 | 0.0 | 0.03 Comm | 0.26571 | 0.26571 | 0.26571 | 0.0 | 1.68 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.01 Other | | 0.8257 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 581025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581025 -8.1902454 -8.1902454 8.2792802 3.4309297 -2.0032482 23.410159 -8.1902454 0 581100 -8.1905538 -8.1905538 0.20144067 0.34559008 0.18881828 0.069913643 -8.1905538 0 581200 -8.1905623 -8.1905623 -0.037883049 -0.044255802 -0.03220397 -0.037189376 -8.1905623 0 581300 -8.1905624 -8.1905624 0.012913817 0.013893755 0.0082843589 0.016563336 -8.1905624 0 581400 -8.1905624 -8.1905624 -0.00046205566 -0.0093375166 0.0029194187 0.005031931 -8.1905624 0 581500 -8.1905624 -8.1905624 -0.00053021274 0.0003198146 -0.0011107069 -0.00079974591 -8.1905624 0 581600 -8.1905624 -8.1905624 0.00018640267 0.00044176388 -1.6699836e-05 0.00013414396 -8.1905624 0 581700 -8.1905624 -8.1905624 -0.00010493524 -3.7742574e-05 -0.00016830444 -0.00010875871 -8.1905624 0 581708 -8.1905624 -8.1905624 -1.252052e-05 4.9458227e-05 -7.2514758e-05 -1.450503e-05 -8.1905624 0 Loop time of 10.8264 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19024541599 -8.19056238077 -8.19056238077 Force two-norm initial, final = 0.0652921 2.398e-07 Force max component initial, final = 0.0628661 1.94803e-07 Final line search alpha, max atom move = 1 1.94803e-07 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.248 | 10.248 | 10.248 | 0.0 | 94.65 Neigh | 0.062449 | 0.062449 | 0.062449 | 0.0 | 0.58 Comm | 0.10338 | 0.10338 | 0.10338 | 0.0 | 0.95 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 0.4114 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 581708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581708 -8.1844536 -8.1844536 11.397454 2.1729815 -0.82002564 32.839406 -8.1844536 0 581800 -8.1850365 -8.1850365 0.24719949 0.76510257 -0.15389635 0.13039227 -8.1850365 0 581900 -8.1850417 -8.1850417 0.012869045 -0.28692585 0.12548159 0.20005139 -8.1850417 0 582000 -8.1850435 -8.1850435 0.04720356 0.22101787 -0.080036908 0.00062971292 -8.1850435 0 582100 -8.1850457 -8.1850457 0.0076136481 0.0042779561 0.018816185 -0.00025319703 -8.1850457 0 582200 -8.1850459 -8.1850459 0.00037767628 -3.322912e-05 0.00029775875 0.00086849921 -8.1850459 0 582300 -8.1850459 -8.1850459 -1.8483961e-05 -1.811354e-05 1.1689362e-06 -3.8507281e-05 -8.1850459 0 582348 -8.1850459 -8.1850459 8.0073965e-06 8.4159858e-06 9.8725126e-06 5.7336912e-06 -8.1850459 0 Loop time of 10.205 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 = -8.18445358261 -8.18504585445 -8.18504585445 Force two-norm initial, final = 0.0905602 5.32058e-08 Force max component initial, final = 0.0882162 2.65321e-08 Final line search alpha, max atom move = 1 2.65321e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2946 | 9.2946 | 9.2946 | 0.0 | 91.08 Neigh | 0.073065 | 0.073065 | 0.073065 | 0.0 | 0.72 Comm | 0.19241 | 0.19241 | 0.19241 | 0.0 | 1.89 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.6432 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 582348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582348 -8.1782116 -8.1782116 12.844955 0.80416145 0.046652414 37.68405 -8.1782116 0 582400 -8.1789354 -8.1789354 0.72807964 0.418614 1.1334242 0.63220075 -8.1789354 0 582500 -8.1789636 -8.1789636 0.30239605 0.29271021 0.14300778 0.47147015 -8.1789636 0 582600 -8.1789641 -8.1789641 0.1177171 0.10413716 0.043367498 0.20564666 -8.1789641 0 582700 -8.1789643 -8.1789643 -0.0060467394 -0.013131951 -0.013766176 0.0087579089 -8.1789643 0 582800 -8.1789644 -8.1789644 0.048821655 0.059430032 0.08099916 0.006035772 -8.1789644 0 582900 -8.1789644 -8.1789644 0.08838202 0.11219869 0.11051503 0.042432341 -8.1789644 0 583000 -8.1789645 -8.1789645 0.031360861 0.038344248 0.030605998 0.025132338 -8.1789645 0 583100 -8.1789645 -8.1789645 -0.0012351666 -0.0039403406 -0.00074170248 0.0009765432 -8.1789645 0 583200 -8.1789645 -8.1789645 0.00011652917 -0.00025555214 -4.883878e-05 0.00065397843 -8.1789645 0 583287 -8.1789645 -8.1789645 8.82771e-07 1.7716631e-06 -1.5826254e-07 1.0349124e-06 -8.1789645 0 Loop time of 14.9003 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 = -8.17821157964 -8.17896448862 -8.17896448862 Force two-norm initial, final = 0.10368 5.62751e-09 Force max component initial, final = 0.101276 4.76444e-09 Final line search alpha, max atom move = 1 4.76444e-09 Iterations, force evaluations = 939 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.456 | 14.456 | 14.456 | 0.0 | 97.02 Neigh | 0.07152 | 0.07152 | 0.07152 | 0.0 | 0.48 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 0.23 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.01 Other | | 0.3358 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 583287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583287 -8.1721783 -8.1721783 12.852135 -0.43057434 0.55278442 38.434195 -8.1721783 0 583300 -8.172799 -8.172799 -0.87625901 -0.84938765 -0.5322538 -1.2471356 -8.172799 0 583400 -8.1729455 -8.1729455 -0.42497294 -0.23001686 -0.33829571 -0.70660625 -8.1729455 0 583500 -8.1729462 -8.1729462 0.0033731748 0.014263521 0.0150139 -0.019157896 -8.1729462 0 583600 -8.1729463 -8.1729463 0.011853564 0.013355152 0.0054688388 0.016736702 -8.1729463 0 583700 -8.1729463 -8.1729463 0.00022493347 -0.00032098241 0.00032008167 0.00067570115 -8.1729463 0 583800 -8.1729463 -8.1729463 -0.00014625901 0.00046422881 -0.00021070988 -0.00069229596 -8.1729463 0 583844 -8.1729463 -8.1729463 5.9123173e-05 7.6876578e-05 -9.6561943e-05 0.00019705488 -8.1729463 0 Loop time of 8.93369 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 = -8.17217827411 -8.17294626481 -8.17294626481 Force two-norm initial, final = 0.105725 6.27228e-07 Force max component initial, final = 0.103347 5.29837e-07 Final line search alpha, max atom move = 1 5.29837e-07 Iterations, force evaluations = 557 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5614 | 8.5614 | 8.5614 | 0.0 | 95.83 Neigh | 0.095824 | 0.095824 | 0.095824 | 0.0 | 1.07 Comm | 0.095159 | 0.095159 | 0.095159 | 0.0 | 1.07 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.01 Other | | 0.18 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 583844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583844 -8.1666888 -8.1666888 12.03771 -1.1655802 0.78701118 36.4917 -8.1666888 0 583900 -8.1673535 -8.1673535 -1.4147296 -3.4406893 -1.3354342 0.53193463 -8.1673535 0 584000 -8.1673745 -8.1673745 0.20603778 0.069263348 0.091706355 0.45714363 -8.1673745 0 584100 -8.1673753 -8.1673753 0.028659461 0.11313309 -0.03827612 0.011121415 -8.1673753 0 584200 -8.1673754 -8.1673754 -0.026651762 -0.035597055 0.068741318 -0.11309955 -8.1673754 0 584300 -8.1673754 -8.1673754 0.00094754761 0.0004538913 0.0029421565 -0.00055340496 -8.1673754 0 584400 -8.1673754 -8.1673754 -1.7267715e-05 -3.1425467e-05 1.7777252e-05 -3.815493e-05 -8.1673754 0 584500 -8.1673754 -8.1673754 -1.8998127e-06 -4.731949e-07 -3.0772697e-06 -2.1489735e-06 -8.1673754 0 584540 -8.1673754 -8.1673754 -7.048794e-07 -1.0532549e-06 -2.7679618e-07 -7.8458711e-07 -8.1673754 0 Loop time of 11.0225 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16668880649 -8.16737538382 -8.16737538382 Force two-norm initial, final = 0.100425 3.66077e-09 Force max component initial, final = 0.0981774 2.83548e-09 Final line search alpha, max atom move = 1 2.83548e-09 Iterations, force evaluations = 696 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 93.77 Neigh | 0.068746 | 0.068746 | 0.068746 | 0.0 | 0.62 Comm | 0.13599 | 0.13599 | 0.13599 | 0.0 | 1.23 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.01 Other | | 0.4803 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 584540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584540 -8.1658059 -8.1658059 3.0937635 0.71364705 -0.87793381 9.4455773 -8.1658059 0 584600 -8.1658556 -8.1658556 -0.088391213 0.022143184 -0.095683666 -0.19163316 -8.1658556 0 584700 -8.1658564 -8.1658564 -0.049574451 -0.10361274 -0.095032021 0.04992141 -8.1658564 0 584800 -8.1658565 -8.1658565 0.028989883 0.018709905 0.021169848 0.047089897 -8.1658565 0 584900 -8.1658565 -8.1658565 0.0022543786 -0.003942626 0.0050312392 0.0056745227 -8.1658565 0 585000 -8.1658565 -8.1658565 0.0014627595 -0.0044997951 0.0045076918 0.0043803819 -8.1658565 0 585100 -8.1658565 -8.1658565 0.00022023219 -0.00047713528 0.00091852668 0.00021930517 -8.1658565 0 585200 -8.1658565 -8.1658565 0.00011869424 -6.7045588e-05 0.00050557879 -8.2450489e-05 -8.1658565 0 585300 -8.1658565 -8.1658565 -2.3259644e-05 0.0002487144 -0.00055916839 0.00024067505 -8.1658565 0 585364 -8.1658565 -8.1658565 1.1429621e-05 8.1576339e-07 2.0675028e-05 1.2798071e-05 -8.1658565 0 Loop time of 12.9877 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 = -8.16580588207 -8.16585647235 -8.16585647235 Force two-norm initial, final = 0.0261534 9.89698e-08 Force max component initial, final = 0.0254261 5.56634e-08 Final line search alpha, max atom move = 1 5.56634e-08 Iterations, force evaluations = 824 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 94.93 Neigh | 0.042241 | 0.042241 | 0.042241 | 0.0 | 0.33 Comm | 0.066796 | 0.066796 | 0.066796 | 0.0 | 0.51 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.01 Other | | 0.5469 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 585364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585364 -8.1603566 -8.1603566 10.826516 -1.4365992 0.63761096 33.278536 -8.1603566 0 585400 -8.1608926 -8.1608926 0.15727681 -2.1706136 1.3601269 1.2823171 -8.1608926 0 585500 -8.1609246 -8.1609246 -0.0083460215 -0.052376139 -0.025218823 0.052556898 -8.1609246 0 585600 -8.160925 -8.160925 -0.042167109 -0.027258897 -0.038944292 -0.06029814 -8.160925 0 585700 -8.1609252 -8.1609252 0.049760438 0.045399293 0.05686332 0.047018701 -8.1609252 0 585800 -8.1609253 -8.1609253 0.0081296424 0.012593496 0.0064556213 0.0053398101 -8.1609253 0 585900 -8.1609253 -8.1609253 0.00012632289 0.00063917149 -0.00020791918 -5.2283627e-05 -8.1609253 0 586000 -8.1609253 -8.1609253 -5.7434128e-06 8.9036711e-05 -7.0035105e-05 -3.6231845e-05 -8.1609253 0 586013 -8.1609253 -8.1609253 6.6592263e-05 0.00012619789 4.8416192e-05 2.516271e-05 -8.1609253 0 Loop time of 10.3222 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 = -8.16035657034 -8.16092527796 -8.16092527796 Force two-norm initial, final = 0.0916034 3.70626e-07 Force max component initial, final = 0.0895946 3.39955e-07 Final line search alpha, max atom move = 1 3.39955e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7228 | 9.7228 | 9.7228 | 0.0 | 94.19 Neigh | 0.073867 | 0.073867 | 0.073867 | 0.0 | 0.72 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 1.15 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.21 Other | | 0.3853 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 586013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586013 -8.1563036 -8.1563036 9.2699694 -1.5752077 0.63760788 28.747508 -8.1563036 0 586100 -8.1567209 -8.1567209 -0.067355697 0.054274548 -0.33976127 0.083419635 -8.1567209 0 586200 -8.1567313 -8.1567313 0.082761246 0.15676184 -0.30041683 0.39193873 -8.1567313 0 586300 -8.1567315 -8.1567315 -0.0020318435 -0.0054170959 -0.00622126 0.0055428252 -8.1567315 0 586400 -8.1567315 -8.1567315 0.00027136923 -0.0014261093 -0.00052333324 0.0027635502 -8.1567315 0 586500 -8.1567315 -8.1567315 0.0023495253 0.0021594144 0.0009222221 0.0039669395 -8.1567315 0 586586 -8.1567315 -8.1567315 2.6677573e-05 0.00019005313 6.3830558e-05 -0.00017385097 -8.1567315 0 Loop time of 9.11927 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 = -8.15630361995 -8.15673151227 -8.15673151227 Force two-norm initial, final = 0.0791745 1.07937e-06 Force max component initial, final = 0.0774354 5.12193e-07 Final line search alpha, max atom move = 1 5.12193e-07 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4599 | 8.4599 | 8.4599 | 0.0 | 92.77 Neigh | 0.029856 | 0.029856 | 0.029856 | 0.0 | 0.33 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 1.54 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.01 Other | | 0.4879 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 586586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586586 -8.1529673 -8.1529673 7.6987204 -1.5082042 0.58530216 24.019063 -8.1529673 0 586600 -8.1532212 -8.1532212 2.7069698 -0.39936418 4.2928876 4.2273859 -8.1532212 0 586700 -8.1532691 -8.1532691 -0.019138604 0.0045054626 -0.05144392 -0.010477354 -8.1532691 0 586800 -8.1532693 -8.1532693 -0.067977654 -0.092647883 -0.027117771 -0.084167308 -8.1532693 0 586900 -8.1532694 -8.1532694 -0.027657501 0.026485416 -0.048630197 -0.060827721 -8.1532694 0 587000 -8.1532696 -8.1532696 0.0049804812 0.0070031088 -0.0087214568 0.016659791 -8.1532696 0 587100 -8.1532696 -8.1532696 -0.0038099747 0.0025676954 -0.0055319396 -0.0084656799 -8.1532696 0 587200 -8.1532696 -8.1532696 0.0032154467 0.0028424257 0.001679194 0.0051247205 -8.1532696 0 587294 -8.1532696 -8.1532696 1.9353376e-06 -0.00020480714 0.00019120107 1.9412085e-05 -8.1532696 0 Loop time of 11.203 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15296727846 -8.15326956922 -8.15326956922 Force two-norm initial, final = 0.0661823 1.27025e-06 Force max component initial, final = 0.0647281 5.52163e-07 Final line search alpha, max atom move = 1 5.52163e-07 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.255 | 10.255 | 10.255 | 0.0 | 91.54 Neigh | 0.04601 | 0.04601 | 0.04601 | 0.0 | 0.41 Comm | 0.1574 | 0.1574 | 0.1574 | 0.0 | 1.40 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.01 Other | | 0.7427 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 587294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587294 -8.150312 -8.150312 6.1447617 -1.3381893 0.49790251 19.274572 -8.150312 0 587300 -8.1504383 -8.1504383 -4.4933231 -5.0207809 -4.370631 -4.0885575 -8.1504383 0 587400 -8.1505076 -8.1505076 0.062989158 -0.17248915 0.29210777 0.069348858 -8.1505076 0 587500 -8.1505089 -8.1505089 0.051521588 -0.0308832 0.19142836 -0.0059803939 -8.1505089 0 587600 -8.1505093 -8.1505093 -0.034100682 0.075254558 -0.081922493 -0.09563411 -8.1505093 0 587700 -8.1505096 -8.1505096 -0.0018240322 -0.016931367 0.0043899657 0.0070693051 -8.1505096 0 587800 -8.1505096 -8.1505096 -0.0006976346 0.0027493094 -0.0025926199 -0.0022495932 -8.1505096 0 587900 -8.1505096 -8.1505096 -0.0015657571 -0.0041059602 0.0057924083 -0.0063837195 -8.1505096 0 588000 -8.1505096 -8.1505096 -0.0033205709 -0.0029659655 -0.0032354563 -0.0037602908 -8.1505096 0 588100 -8.1505096 -8.1505096 0.00014392259 0.0003547581 0.00031247617 -0.00023546649 -8.1505096 0 588195 -8.1505096 -8.1505096 9.8907841e-05 6.5147974e-05 7.4102244e-05 0.0001574733 -8.1505096 0 Loop time of 14.3028 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 = -8.150312029 -8.15050964283 -8.15050964283 Force two-norm initial, final = 0.0531347 5.02112e-07 Force max component initial, final = 0.0519627 4.24539e-07 Final line search alpha, max atom move = 1 4.24539e-07 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.429 | 13.429 | 13.429 | 0.0 | 93.89 Neigh | 0.11618 | 0.11618 | 0.11618 | 0.0 | 0.81 Comm | 0.21794 | 0.21794 | 0.21794 | 0.0 | 1.52 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.018311 | 0.018311 | 0.018311 | 0.0 | 0.13 Other | | 0.521 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588195 -8.1482973 -8.1482973 4.603489 -1.1760543 0.37642086 14.6101 -8.1482973 0 588200 -8.148364 -8.148364 -13.453863 -12.872663 -12.042448 -15.446476 -8.148364 0 588300 -8.1484129 -8.1484129 -0.07461822 0.10018317 -0.065003663 -0.25903416 -8.1484129 0 588400 -8.1484131 -8.1484131 -0.031664347 -0.035915686 0.010167258 -0.069244612 -8.1484131 0 588500 -8.1484132 -8.1484132 -0.052596889 -0.041534414 -0.070366172 -0.045890083 -8.1484132 0 588600 -8.1484132 -8.1484132 0.0012042882 0.0017254947 0.00020705478 0.0016803152 -8.1484132 0 588700 -8.1484132 -8.1484132 0.00011572937 5.032234e-05 0.00030835131 -1.1485528e-05 -8.1484132 0 588800 -8.1484132 -8.1484132 -5.0418728e-06 -2.6520766e-06 -9.4320743e-06 -3.0414676e-06 -8.1484132 0 588900 -8.1484132 -8.1484132 -1.0387475e-09 -1.5410646e-09 -1.216622e-09 -3.5855578e-10 -8.1484132 0 588901 -8.1484132 -8.1484132 -1.0387475e-09 -1.5410646e-09 -1.216622e-09 -3.5855578e-10 -8.1484132 0 Loop time of 11.1766 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14829734363 -8.14841321194 -8.14841321194 Force two-norm initial, final = 0.0403127 4.70599e-10 Force max component initial, final = 0.0394004 1.21948e-10 Final line search alpha, max atom move = 0.5 6.09739e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 93.22 Neigh | 0.046222 | 0.046222 | 0.046222 | 0.0 | 0.41 Comm | 0.26317 | 0.26317 | 0.26317 | 0.0 | 2.35 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.4461 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 588901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588901 -8.146892 -8.146892 3.2264529 -0.82570718 0.27923068 10.225835 -8.146892 0 589000 -8.1469464 -8.1469464 -0.16506901 -0.15266663 -0.30458652 -0.037953892 -8.1469464 0 589100 -8.1469488 -8.1469488 -0.093953142 -0.086237054 -0.025249802 -0.17037257 -8.1469488 0 589200 -8.1469495 -8.1469495 -0.034920449 -0.025651529 0.11146447 -0.19057429 -8.1469495 0 589300 -8.1469496 -8.1469496 0.013977854 -0.00079384361 -0.0012276568 0.043955063 -8.1469496 0 589400 -8.1469496 -8.1469496 -0.00082143714 -0.0017768528 -0.0013312126 0.000643754 -8.1469496 0 589500 -8.1469496 -8.1469496 -0.0016561308 -0.0013155417 -0.00042823074 -0.0032246198 -8.1469496 0 589562 -8.1469496 -8.1469496 0.0010597036 0.0012773484 0.0011906068 0.00071115566 -8.1469496 0 Loop time of 10.4726 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14689196566 -8.14694958362 -8.14694958362 Force two-norm initial, final = 0.0282164 5.09903e-06 Force max component initial, final = 0.0275838 3.44626e-06 Final line search alpha, max atom move = 1 3.44626e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7374 | 9.7374 | 9.7374 | 0.0 | 92.98 Neigh | 0.0040176 | 0.0040176 | 0.0040176 | 0.0 | 0.04 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 1.36 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.01 Other | | 0.587 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 589562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589562 -8.1460703 -8.1460703 1.8488888 -0.52712449 0.18350202 5.8902887 -8.1460703 0 589600 -8.1460889 -8.1460889 0.025231066 -0.8157721 0.1149771 0.77648819 -8.1460889 0 589700 -8.14609 -8.14609 -0.011519491 0.054713066 -0.012002507 -0.077269032 -8.14609 0 589800 -8.14609 -8.14609 0.024602836 0.05143332 0.02507519 -0.0027000015 -8.14609 0 589900 -8.14609 -8.14609 0.012881807 0.0055787724 0.011712139 0.02135451 -8.14609 0 590000 -8.14609 -8.14609 9.5082961e-05 -4.469385e-05 0.0002903222 3.9620535e-05 -8.14609 0 590100 -8.14609 -8.14609 1.2700662e-06 -1.8394045e-06 4.924893e-06 7.2471019e-07 -8.14609 0 590150 -8.14609 -8.14609 -2.2132876e-06 1.4747362e-05 -2.3835335e-05 2.4481094e-06 -8.14609 0 Loop time of 9.26778 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14607025779 -8.14609000898 -8.14609000898 Force two-norm initial, final = 0.016274 7.60275e-08 Force max component initial, final = 0.0158917 6.43126e-08 Final line search alpha, max atom move = 1 6.43126e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4668 | 8.4668 | 8.4668 | 0.0 | 91.36 Neigh | 0.044672 | 0.044672 | 0.044672 | 0.0 | 0.48 Comm | 0.16014 | 0.16014 | 0.16014 | 0.0 | 1.73 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.01 Other | | 0.5947 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 590150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590150 -8.1458148 -8.1458148 0.58493564 -0.17084483 0.083866768 1.841785 -8.1458148 0 590200 -8.1458167 -8.1458167 -0.034543344 -0.059306007 -0.040136955 -0.0041870706 -8.1458167 0 590300 -8.1458168 -8.1458168 0.0038779203 0.011111189 0.0082810321 -0.0077584598 -8.1458168 0 590400 -8.1458168 -8.1458168 0.00099242281 0.0010643214 0.00013312236 0.0017798247 -8.1458168 0 590500 -8.1458168 -8.1458168 -0.0006740868 -0.00064090454 -0.00079617631 -0.00058517955 -8.1458168 0 590520 -8.1458168 -8.1458168 0.00028308432 0.0001948949 0.0001611058 0.00049325227 -8.1458168 0 Loop time of 5.82456 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14581481099 -8.14581679631 -8.14581679631 Force two-norm initial, final = 0.00509417 1.49875e-06 Force max component initial, final = 0.00496956 1.33091e-06 Final line search alpha, max atom move = 1 1.33091e-06 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5534 | 5.5534 | 5.5534 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013376 | 0.013376 | 0.013376 | 0.0 | 0.23 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.2569 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 590520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590520 -8.1461205 -8.1461205 -0.68171351 0.10408305 -0.04324723 -2.1059764 -8.1461205 0 590600 -8.146123 -8.146123 -0.041268928 -0.01200165 -0.012170457 -0.099634676 -8.146123 0 590700 -8.1461231 -8.1461231 -0.0073660012 -0.012950015 0.0050770493 -0.014225038 -8.1461231 0 590800 -8.1461231 -8.1461231 -0.0014086494 -0.0096879427 0.0059004191 -0.00043842469 -8.1461231 0 590900 -8.1461231 -8.1461231 -0.002732082 -0.0027427793 -0.003143552 -0.0023099149 -8.1461231 0 591000 -8.1461231 -8.1461231 8.4343062e-05 7.758523e-05 9.96199e-05 7.5824056e-05 -8.1461231 0 591057 -8.1461231 -8.1461231 7.20203e-05 5.3858003e-05 7.5460915e-05 8.6741982e-05 -8.1461231 0 Loop time of 8.43922 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14612047289 -8.14612305357 -8.14612305357 Force two-norm initial, final = 0.00579896 3.498e-07 Force max component initial, final = 0.00568261 2.34057e-07 Final line search alpha, max atom move = 1 2.34057e-07 Iterations, force evaluations = 537 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5828 | 7.5828 | 7.5828 | 0.0 | 89.85 Neigh | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.26 Comm | 0.23981 | 0.23981 | 0.23981 | 0.0 | 2.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.5936 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 591057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591057 -8.1469978 -8.1469978 -1.9361399 0.39762058 -0.16099876 -6.0450415 -8.1469978 0 591100 -8.1470181 -8.1470181 -0.77957294 -0.81490724 -0.47916062 -1.044651 -8.1470181 0 591200 -8.1470192 -8.1470192 0.012145253 0.050639036 0.062621969 -0.076825245 -8.1470192 0 591300 -8.1470193 -8.1470193 -0.0073080523 0.049064422 -0.021879848 -0.04910873 -8.1470193 0 591400 -8.1470193 -8.1470193 -0.0026672769 0.0041929919 -0.017502514 0.0053076915 -8.1470193 0 591500 -8.1470193 -8.1470193 -0.00026112312 -0.00052298752 -0.00045775922 0.00019737738 -8.1470193 0 591600 -8.1470193 -8.1470193 -2.3760356e-07 5.7172111e-08 -1.664366e-08 -7.5333913e-07 -8.1470193 0 591647 -8.1470193 -8.1470193 8.2062019e-08 -3.2572443e-09 1.6719556e-07 8.2247739e-08 -8.1470193 0 Loop time of 9.36355 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 = -8.14699777506 -8.14701926237 -8.14701926237 Force two-norm initial, final = 0.0166582 5.79754e-10 Force max component initial, final = 0.0163108 4.51083e-10 Final line search alpha, max atom move = 1 4.51083e-10 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5814 | 8.5814 | 8.5814 | 0.0 | 91.65 Neigh | 0.023098 | 0.023098 | 0.023098 | 0.0 | 0.25 Comm | 0.19755 | 0.19755 | 0.19755 | 0.0 | 2.11 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.058299 | 0.058299 | 0.058299 | 0.0 | 0.62 Other | | 0.503 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 591647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591647 -8.1484666 -8.1484666 -3.1094717 0.72487961 -0.24211567 -9.811179 -8.1484666 0 591700 -8.148523 -8.148523 0.0099930125 0.011033105 0.0040895504 0.014856382 -8.148523 0 591800 -8.1485246 -8.1485246 0.081551239 0.15289171 0.046659818 0.045102192 -8.1485246 0 591900 -8.1485246 -8.1485246 0.020378213 -0.015701786 0.018307432 0.058528992 -8.1485246 0 592000 -8.1485246 -8.1485246 0.0011066568 -0.025085249 0.032047265 -0.0036420453 -8.1485246 0 592100 -8.1485246 -8.1485246 -0.0040992012 -0.0053284667 -0.013791672 0.0068225351 -8.1485246 0 592200 -8.1485246 -8.1485246 -0.0072273545 0.0035045507 -0.0011781057 -0.024008509 -8.1485246 0 592300 -8.1485246 -8.1485246 -0.0001952353 -0.00032855723 0.00013721593 -0.00039436458 -8.1485246 0 592400 -8.1485246 -8.1485246 -0.00016283032 -0.00028842512 0.00029666554 -0.00049673138 -8.1485246 0 592407 -8.1485246 -8.1485246 -1.605619e-05 1.6912006e-05 -3.6464169e-05 -2.8616408e-05 -8.1485246 0 Loop time of 12.0328 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14846659181 -8.14852464987 -8.14852464987 Force two-norm initial, final = 0.0270549 1.89075e-07 Force max component initial, final = 0.0264697 9.83605e-08 Final line search alpha, max atom move = 0.5 4.91803e-08 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 94.29 Neigh | 0.005389 | 0.005389 | 0.005389 | 0.0 | 0.04 Comm | 0.24466 | 0.24466 | 0.24466 | 0.0 | 2.03 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.18 Other | | 0.4153 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 592407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592407 -8.150552 -8.150552 -4.2821299 0.99637226 -0.32030594 -13.522456 -8.150552 0 592500 -8.1506608 -8.1506608 -0.12669219 -0.53340177 0.20866071 -0.055335514 -8.1506608 0 592600 -8.1506642 -8.1506642 -0.06859884 0.033322831 -0.30936004 0.07024069 -8.1506642 0 592700 -8.1506646 -8.1506646 -0.048663202 -0.13622009 -0.036023363 0.026253842 -8.1506646 0 592800 -8.1506647 -8.1506647 0.061318217 0.092757622 0.073060761 0.018136269 -8.1506647 0 592900 -8.1506648 -8.1506648 -0.011367775 -0.0077765675 -0.013720402 -0.012606355 -8.1506648 0 593000 -8.1506648 -8.1506648 0.0019043533 -0.0003397413 0.0024050881 0.0036477132 -8.1506648 0 593091 -8.1506648 -8.1506648 -0.00011647945 -0.00036627138 -0.00041534154 0.00043217458 -8.1506648 0 Loop time of 10.8378 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 = -8.15055202506 -8.15066476677 -8.15066476677 Force two-norm initial, final = 0.0372906 2.06665e-06 Force max component initial, final = 0.0364756 1.16575e-06 Final line search alpha, max atom move = 1 1.16575e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 97.19 Neigh | 0.0054197 | 0.0054197 | 0.0054197 | 0.0 | 0.05 Comm | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.95 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.01 Other | | 0.1947 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 593091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593091 -8.1532832 -8.1532832 -5.4983186 1.1163391 -0.40945634 -17.201839 -8.1532832 0 593100 -8.1534246 -8.1534246 -9.7938087 -10.941157 -11.901613 -6.5386558 -8.1534246 0 593200 -8.1534688 -8.1534688 -0.0011807471 -0.23250857 0.075506762 0.15345957 -8.1534688 0 593300 -8.1534694 -8.1534694 0.050700382 0.13852061 -0.055760875 0.06934141 -8.1534694 0 593400 -8.1534695 -8.1534695 -0.00024544896 -0.032128355 0.035995669 -0.0046036607 -8.1534695 0 593500 -8.1534695 -8.1534695 0.0032089565 0.0049470345 0.0027934048 0.0018864303 -8.1534695 0 593600 -8.1534695 -8.1534695 9.447527e-05 2.8308357e-05 8.0401598e-05 0.00017471586 -8.1534695 0 593700 -8.1534695 -8.1534695 3.0608634e-06 3.1534134e-06 9.0231865e-06 -2.9940097e-06 -8.1534695 0 593756 -8.1534695 -8.1534695 1.2306565e-06 1.7181183e-06 1.9302982e-07 1.7808213e-06 -8.1534695 0 Loop time of 10.5626 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15328318185 -8.15346949471 -8.15346949471 Force two-norm initial, final = 0.0474113 8.01411e-09 Force max component initial, final = 0.0463886 4.80235e-09 Final line search alpha, max atom move = 1 4.80235e-09 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.164 | 10.164 | 10.164 | 0.0 | 96.23 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 0.19 Comm | 0.16334 | 0.16334 | 0.16334 | 0.0 | 1.55 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.213 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 593756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593756 -8.1566932 -8.1566932 -6.6673765 1.2442606 -0.46390074 -20.782489 -8.1566932 0 593800 -8.1569578 -8.1569578 0.31820991 0.079879025 0.37859178 0.49615893 -8.1569578 0 593900 -8.1569703 -8.1569703 -0.041973608 -0.10266305 -0.0049390167 -0.018318757 -8.1569703 0 594000 -8.1569706 -8.1569706 -0.010928508 -0.005618731 -0.018747329 -0.0084194636 -8.1569706 0 594100 -8.1569707 -8.1569707 -0.025510381 -0.078545986 0.02548634 -0.023471498 -8.1569707 0 594200 -8.1569708 -8.1569708 -4.2671965e-05 -0.0019496895 0.0096963712 -0.0078746976 -8.1569708 0 594300 -8.1569708 -8.1569708 -0.0019875359 -0.005852396 -0.0010668984 0.00095668676 -8.1569708 0 594400 -8.1569708 -8.1569708 4.9866957e-05 3.3348857e-05 7.1817847e-05 4.4434167e-05 -8.1569708 0 594406 -8.1569708 -8.1569708 1.4339874e-05 -9.5727025e-05 1.4748482e-05 0.00012399816 -8.1569708 0 Loop time of 10.3708 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 = -8.15669324317 -8.15697079564 -8.15697079564 Force two-norm initial, final = 0.0572621 4.30801e-07 Force max component initial, final = 0.0560264 3.34279e-07 Final line search alpha, max atom move = 1 3.34279e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7288 | 9.7288 | 9.7288 | 0.0 | 93.81 Neigh | 0.013621 | 0.013621 | 0.013621 | 0.0 | 0.13 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.98 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.21 Other | | 0.5044 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 594406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594406 -8.1608105 -8.1608105 -7.8196741 1.253275 -0.49483327 -24.217464 -8.1608105 0 594500 -8.16119 -8.16119 0.045502044 0.15438726 -0.18726137 0.16938024 -8.16119 0 594600 -8.1611934 -8.1611934 -0.11099129 -0.10439891 -0.31979125 0.091216292 -8.1611934 0 594700 -8.1611941 -8.1611941 0.18219467 -0.011819188 0.29713868 0.26126451 -8.1611941 0 594800 -8.1611953 -8.1611953 -0.10514918 -0.13903745 -0.0769056 -0.099504497 -8.1611953 0 594900 -8.1611955 -8.1611955 -0.059851239 -0.055671012 -0.11041427 -0.01346843 -8.1611955 0 595000 -8.1611956 -8.1611956 -0.023398799 -0.080710476 -0.014002758 0.024516838 -8.1611956 0 595100 -8.1611956 -8.1611956 -0.01170223 -0.022720104 -0.025444191 0.013057604 -8.1611956 0 595200 -8.1611956 -8.1611956 0.00016189128 0.00017087935 0.00036362231 -4.8827819e-05 -8.1611956 0 595300 -8.1611956 -8.1611956 -9.6368576e-06 -2.0382512e-07 -1.9953208e-06 -2.6711427e-05 -8.1611956 0 595320 -8.1611956 -8.1611956 -3.6004904e-07 -2.7644256e-07 -7.671758e-07 -3.6528767e-08 -8.1611956 0 Loop time of 14.6124 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16081054414 -8.16119564482 -8.16119564482 Force two-norm initial, final = 0.0666962 4.63649e-09 Force max component initial, final = 0.0652609 2.06654e-09 Final line search alpha, max atom move = 1 2.06654e-09 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.871 | 13.871 | 13.871 | 0.0 | 94.93 Neigh | 0.06077 | 0.06077 | 0.06077 | 0.0 | 0.42 Comm | 0.12862 | 0.12862 | 0.12862 | 0.0 | 0.88 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.01 Other | | 0.5495 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595320 -8.165647 -8.165647 -8.9663647 1.0853613 -0.52080924 -27.463646 -8.165647 0 595400 -8.1661435 -8.1661435 -0.093694397 -0.66742905 0.16256858 0.22377729 -8.1661435 0 595500 -8.1661508 -8.1661508 -0.0020350704 0.01125352 -0.039488939 0.022130207 -8.1661508 0 595600 -8.1661509 -8.1661509 -0.00095991413 0.0096569428 6.2418489e-05 -0.012599104 -8.1661509 0 595700 -8.1661509 -8.1661509 -3.7648546e-05 -3.530806e-05 -4.6869136e-05 -3.0768443e-05 -8.1661509 0 595768 -8.1661509 -8.1661509 0.00012620857 8.6276391e-05 0.00016640038 0.00012594895 -8.1661509 0 Loop time of 7.19041 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16564703633 -8.16615090001 -8.16615090001 Force two-norm initial, final = 0.0755885 6.08631e-07 Force max component initial, final = 0.073975 4.48006e-07 Final line search alpha, max atom move = 1 4.48006e-07 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6734 | 6.6734 | 6.6734 | 0.0 | 92.81 Neigh | 0.094222 | 0.094222 | 0.094222 | 0.0 | 1.31 Comm | 0.1399 | 0.1399 | 0.1399 | 0.0 | 1.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.2818 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595768 -8.1711683 -8.1711683 -9.9284745 0.74249871 -0.433587 -30.094335 -8.1711683 0 595800 -8.1717431 -8.1717431 -0.96958096 -1.7165589 -0.45422483 -0.73795916 -8.1717431 0 595900 -8.1717813 -8.1717813 0.083276614 0.17705655 -0.15881919 0.23159248 -8.1717813 0 596000 -8.1717848 -8.1717848 0.0087509236 -0.092586912 0.12342585 -0.0045861628 -8.1717848 0 596100 -8.1717854 -8.1717854 -0.0060741248 -0.0089176477 -0.0099628876 0.00065816084 -8.1717854 0 596200 -8.1717854 -8.1717854 6.1752302e-06 0.0044199938 -0.0030197677 -0.0013817004 -8.1717854 0 596300 -8.1717854 -8.1717854 0.0011787754 0.0034030342 -0.00090146217 0.0010347541 -8.1717854 0 596400 -8.1717854 -8.1717854 0.0017724109 0.0018082082 0.0010488515 0.0024601728 -8.1717854 0 596500 -8.1717854 -8.1717854 -0.00039949027 -0.0001904205 0.00056753455 -0.0015755849 -8.1717854 0 596600 -8.1717854 -8.1717854 -5.6456756e-06 -9.3896365e-05 0.00024683558 -0.00016987624 -8.1717854 0 596675 -8.1717854 -8.1717854 -0.00064509922 -0.00029835697 -0.00096877789 -0.00066816279 -8.1717854 0 Loop time of 14.4547 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 = -8.17116831502 -8.17178542785 -8.17178542785 Force two-norm initial, final = 0.08279 3.273e-06 Force max component initial, final = 0.0810194 2.60685e-06 Final line search alpha, max atom move = 1 2.60685e-06 Iterations, force evaluations = 907 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.471 | 13.471 | 13.471 | 0.0 | 93.20 Neigh | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.81 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 1.05 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.15 Other | | 0.6908 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596675 -8.1772419 -8.1772419 -10.61334 0.13886009 -0.21788817 -31.760992 -8.1772419 0 596700 -8.1778828 -8.1778828 -3.9615444 -4.4659014 -5.6958967 -1.7228352 -8.1778828 0 596800 -8.1779412 -8.1779412 0.00020393673 -0.13430397 -0.095242227 0.230158 -8.1779412 0 596900 -8.1779417 -8.1779417 0.046490957 0.058301652 0.060603541 0.020567678 -8.1779417 0 597000 -8.1779418 -8.1779418 -0.084139328 -0.036512664 -0.082032425 -0.1338729 -8.1779418 0 597100 -8.1779418 -8.1779418 -0.0013855547 -0.0013002018 -0.0012857399 -0.0015707224 -8.1779418 0 597200 -8.1779418 -8.1779418 9.3101865e-05 9.6754874e-05 7.9580159e-05 0.00010297056 -8.1779418 0 597300 -8.1779418 -8.1779418 -4.2167962e-05 -1.9856383e-05 -3.1790977e-05 -7.4856524e-05 -8.1779418 0 Loop time of 10.0016 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 = -8.1772419221 -8.17794180614 -8.17794180614 Force two-norm initial, final = 0.0873519 2.29819e-07 Force max component initial, final = 0.0854591 2.01426e-07 Final line search alpha, max atom move = 1 2.01426e-07 Iterations, force evaluations = 625 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2528 | 9.2528 | 9.2528 | 0.0 | 92.51 Neigh | 0.14056 | 0.14056 | 0.14056 | 0.0 | 1.41 Comm | 0.14639 | 0.14639 | 0.14639 | 0.0 | 1.46 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 0.4603 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 597300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597300 -8.1835743 -8.1835743 -10.818391 -0.85345519 0.20720845 -31.808925 -8.1835743 0 597400 -8.1842843 -8.1842843 -0.30023756 -0.70091025 -0.16828321 -0.031519227 -8.1842843 0 597500 -8.1842852 -8.1842852 -0.065160912 -0.070530485 -0.035480895 -0.089471356 -8.1842852 0 597600 -8.1842858 -8.1842858 -0.051293454 -0.065517552 -0.015465435 -0.072897375 -8.1842858 0 597700 -8.1842863 -8.1842863 0.0010007985 0.04413232 -0.056183495 0.015053571 -8.1842863 0 597800 -8.1842864 -8.1842864 0.011216905 -0.022630442 0.05403127 0.0022498866 -8.1842864 0 597900 -8.1842864 -8.1842864 -0.010574248 -0.013440992 -0.0092452327 -0.0090365195 -8.1842864 0 598000 -8.1842864 -8.1842864 0.0026387612 0.004263697 0.00061170211 0.0030408846 -8.1842864 0 598100 -8.1842864 -8.1842864 0.00037785096 -0.0004040436 0.00098393204 0.00055366444 -8.1842864 0 598175 -8.1842864 -8.1842864 0.00064145319 0.00012101612 0.0011521124 0.00065123103 -8.1842864 0 Loop time of 14.0079 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 = -8.18357433348 -8.18428640628 -8.18428640628 Force two-norm initial, final = 0.0875259 3.57935e-06 Force max component initial, final = 0.0855392 3.09664e-06 Final line search alpha, max atom move = 1 3.09664e-06 Iterations, force evaluations = 875 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.164 | 13.164 | 13.164 | 0.0 | 93.98 Neigh | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.90 Comm | 0.2911 | 0.2911 | 0.2911 | 0.0 | 2.08 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.16 Other | | 0.4038 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 598175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598175 -8.1896376 -8.1896376 -10.122969 -2.0017787 0.93680166 -29.303931 -8.1896376 0 598200 -8.1901876 -8.1901876 4.4601745 7.7680147 -2.053266 7.6657748 -8.1901876 0 598300 -8.1902455 -8.1902455 -0.026041361 -0.17549388 0.32569378 -0.22832398 -8.1902455 0 598400 -8.1902457 -8.1902457 0.05856691 0.073397588 0.057131394 0.045171747 -8.1902457 0 598500 -8.1902457 -8.1902457 -0.023596258 -0.010861939 -0.039918022 -0.020008812 -8.1902457 0 598600 -8.1902458 -8.1902458 0.0054264293 0.0068022125 0.022106568 -0.012629492 -8.1902458 0 598700 -8.1902458 -8.1902458 0.00015062181 0.0024820689 0.00038833233 -0.0024185357 -8.1902458 0 598800 -8.1902458 -8.1902458 -1.0500819e-05 5.4139241e-05 0.00072398685 -0.00080962855 -8.1902458 0 598900 -8.1902458 -8.1902458 0.0009670042 0.0013052879 0.0017305709 -0.00013484627 -8.1902458 0 598929 -8.1902458 -8.1902458 -0.00064555363 -0.0010434723 -0.0010003587 0.0001071701 -8.1902458 0 Loop time of 12.0842 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18963764186 -8.19024576634 -8.19024576634 Force two-norm initial, final = 0.0808394 4.13231e-06 Force max component initial, final = 0.0787591 2.80284e-06 Final line search alpha, max atom move = 1 2.80284e-06 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 93.16 Neigh | 0.086855 | 0.086855 | 0.086855 | 0.0 | 0.72 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 1.73 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.01 Other | | 0.5287 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 38 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 : 598929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598929 -8.1946451 -8.1946451 -8.2084206 -3.2914402 2.0388059 -23.372628 -8.1946451 0 599000 -8.1950233 -8.1950233 1.0169771 1.3453194 0.45866152 1.2469504 -8.1950233 0 599100 -8.1950292 -8.1950292 0.015468843 0.0033611918 0.021937183 0.021108154 -8.1950292 0 599200 -8.1950293 -8.1950293 -0.00087055347 0.0073498929 -0.011784963 0.0018234094 -8.1950293 0 599300 -8.1950293 -8.1950293 0.0068359378 -0.013689706 0.021998453 0.012199066 -8.1950293 0 599400 -8.1950293 -8.1950293 0.0065819117 0.0051242625 -0.008514547 0.02313602 -8.1950293 0 599500 -8.1950293 -8.1950293 0.00014581305 0.00061966338 -1.3119722e-05 -0.00016910452 -8.1950293 0 599519 -8.1950293 -8.1950293 -0.00033451569 5.6542704e-05 -0.00046151588 -0.00059857391 -8.1950293 0 Loop time of 9.42451 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 = -8.19464507986 -8.19502931832 -8.19502931832 Force two-norm initial, final = 0.0651564 2.17414e-06 Force max component initial, final = 0.0627869 1.60811e-06 Final line search alpha, max atom move = 1 1.60811e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9591 | 8.9591 | 8.9591 | 0.0 | 95.06 Neigh | 0.049429 | 0.049429 | 0.049429 | 0.0 | 0.52 Comm | 0.083582 | 0.083582 | 0.083582 | 0.0 | 0.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.01 Other | | 0.331 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 Neighbor list builds = 13 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 : 599519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599519 -8.1977147 -8.1977147 -4.9947191 -4.5272537 3.4087343 -13.865638 -8.1977147 0 599600 -8.1978428 -8.1978428 -0.088926539 -0.12593808 0.37505485 -0.51589639 -8.1978428 0 599700 -8.1978461 -8.1978461 -0.23808843 -0.12211989 -0.47219032 -0.11995506 -8.1978461 0 599800 -8.1978468 -8.1978468 0.24379063 0.32700798 0.18663419 0.21772971 -8.1978468 0 599900 -8.1978473 -8.1978473 -0.0016593285 -0.013867267 -0.028892377 0.037781659 -8.1978473 0 600000 -8.1978473 -8.1978473 -0.0033612395 -0.0020402065 1.7342891e-05 -0.0080608549 -8.1978473 0 600100 -8.1978473 -8.1978473 0.010328511 0.0088934881 0.0037876761 0.018304368 -8.1978473 0 600200 -8.1978473 -8.1978473 -5.2507099e-05 -6.0802966e-05 -4.8697974e-05 -4.8020356e-05 -8.1978473 0 600235 -8.1978473 -8.1978473 3.908322e-07 6.8892806e-07 1.3059522e-06 -8.2238361e-07 -8.1978473 0 Loop time of 11.3735 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.197714726 -8.19784729503 -8.19784729503 Force two-norm initial, final = 0.0410922 3.00309e-08 Force max component initial, final = 0.0372339 7.2551e-09 Final line search alpha, max atom move = 0.5 3.62755e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 95.25 Neigh | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.40 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 1.06 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.01 Other | | 0.3724 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600235 -8.1983019 -8.1983019 -0.95151403 -5.4817242 4.8393756 -2.2121935 -8.1983019 0 600300 -8.1983071 -8.1983071 -0.030649352 0.0013773255 -0.097170185 0.0038448045 -8.1983071 0 600400 -8.1983072 -8.1983072 -0.004535517 -0.0066562098 -0.0044651258 -0.0024852153 -8.1983072 0 600500 -8.1983072 -8.1983072 -0.0025377336 0.00093273354 -0.0044779757 -0.0040679585 -8.1983072 0 600600 -8.1983072 -8.1983072 -7.8561454e-06 -4.3732695e-05 -2.050108e-05 4.0665339e-05 -8.1983072 0 600650 -8.1983072 -8.1983072 -1.5665972e-06 -6.749265e-05 -4.4465741e-05 0.0001072586 -8.1983072 0 Loop time of 6.48613 on 1 procs for 415 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19830192045 -8.19830715408 -8.19830715408 Force two-norm initial, final = 0.0205549 5.55593e-07 Force max component initial, final = 0.0147171 2.87964e-07 Final line search alpha, max atom move = 0.5 1.43982e-07 Iterations, force evaluations = 415 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1107 | 6.1107 | 6.1107 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076141 | 0.076141 | 0.076141 | 0.0 | 1.17 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.021302 | 0.021302 | 0.021302 | 0.0 | 0.33 Other | | 0.2778 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 600650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600650 -8.1966096 -8.1966096 2.999311 -5.8664721 5.9333543 8.9310509 -8.1966096 0 600700 -8.1966566 -8.1966566 0.35176596 0.13284994 0.27486308 0.64758484 -8.1966566 0 600800 -8.1966605 -8.1966605 0.0260323 0.18129962 0.17474743 -0.27795015 -8.1966605 0 600900 -8.1966618 -8.1966618 -0.085073641 -0.22253111 -0.085493311 0.052803497 -8.1966618 0 601000 -8.196662 -8.196662 0.0050668097 -0.051301935 0.015134339 0.051368025 -8.196662 0 601100 -8.1966622 -8.1966622 0.0033822364 0.0086988697 0.0021330258 -0.00068518634 -8.1966622 0 601188 -8.1966622 -8.1966622 0.00039214478 0.00040773977 0.00063828151 0.00013041307 -8.1966622 0 Loop time of 8.59266 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19660960272 -8.1966621891 -8.1966621891 Force two-norm initial, final = 0.0332564 2.08376e-06 Force max component initial, final = 0.0239769 1.71351e-06 Final line search alpha, max atom move = 1 1.71351e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1529 | 8.1529 | 8.1529 | 0.0 | 94.88 Neigh | 0.0039446 | 0.0039446 | 0.0039446 | 0.0 | 0.05 Comm | 0.11793 | 0.11793 | 0.11793 | 0.0 | 1.37 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.3166 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 601188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601188 -8.1934385 -8.1934385 5.8743348 -5.6804937 6.3619148 16.941583 -8.1934385 0 601200 -8.1935785 -8.1935785 -1.1182534 -2.6951541 -0.57405193 -0.085554088 -8.1935785 0 601300 -8.193612 -8.193612 -0.14080882 -0.10400249 -0.19764671 -0.12077728 -8.193612 0 601400 -8.1936123 -8.1936123 0.064525777 0.081839617 0.057797299 0.053940416 -8.1936123 0 601500 -8.1936123 -8.1936123 -0.018117923 -0.01799471 -0.013214515 -0.023144544 -8.1936123 0 601600 -8.1936123 -8.1936123 0.011082994 0.0028347753 0.0033718489 0.027042357 -8.1936123 0 601700 -8.1936123 -8.1936123 -0.017166852 -0.0089185687 -0.017613565 -0.024968424 -8.1936123 0 601800 -8.1936123 -8.1936123 0.0063838345 0.011311623 0.0031437091 0.0046961718 -8.1936123 0 601900 -8.1936123 -8.1936123 -0.00025753567 -0.0013304378 -4.4199778e-05 0.00060203055 -8.1936123 0 601908 -8.1936123 -8.1936123 6.0253115e-06 1.3005361e-05 4.9033111e-06 1.6726236e-07 -8.1936123 0 Loop time of 11.4383 on 1 procs for 720 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 = -8.19343850419 -8.19361233618 -8.19361233618 Force two-norm initial, final = 0.0519425 4.72862e-07 Force max component initial, final = 0.0454879 1.48945e-07 Final line search alpha, max atom move = 0.5 7.44727e-08 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 93.66 Neigh | 0.066453 | 0.066453 | 0.066453 | 0.0 | 0.58 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 1.13 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.01 Other | | 0.5276 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 601908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601908 -8.1896776 -8.1896776 7.2289231 -5.2415835 6.1281954 20.800157 -8.1896776 0 602000 -8.1899258 -8.1899258 -0.30096037 -0.33772559 0.10274776 -0.6679033 -8.1899258 0 602100 -8.1899306 -8.1899306 0.16169709 0.1516811 0.23567865 0.097731514 -8.1899306 0 602200 -8.1899311 -8.1899311 0.079495264 0.10659241 0.094021244 0.037872141 -8.1899311 0 602300 -8.1899314 -8.1899314 -0.00012553123 0.054248637 0.054408727 -0.10903396 -8.1899314 0 602400 -8.1899314 -8.1899314 -0.010514312 -0.019502335 -0.017508927 0.0054683259 -8.1899314 0 602500 -8.1899315 -8.1899315 0.00092094326 0.0015911224 0.00167538 -0.00050367269 -8.1899315 0 602600 -8.1899315 -8.1899315 -0.00016629114 -0.00019565803 -0.00018556072 -0.00011765468 -8.1899315 0 602608 -8.1899315 -8.1899315 -0.00021022555 -0.00011348504 -0.00012246056 -0.00039473107 -8.1899315 0 Loop time of 11.171 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18967764958 -8.18993145383 -8.18993145383 Force two-norm initial, final = 0.0612012 1.15397e-06 Force max component initial, final = 0.055861 1.06002e-06 Final line search alpha, max atom move = 1 1.06002e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 92.21 Neigh | 0.0066781 | 0.0066781 | 0.0066781 | 0.0 | 0.06 Comm | 0.2219 | 0.2219 | 0.2219 | 0.0 | 1.99 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.017804 | 0.017804 | 0.017804 | 0.0 | 0.16 Other | | 0.6235 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 602608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602608 -8.1859585 -8.1859585 7.4253248 -4.5153429 5.4751003 21.316217 -8.1859585 0 602700 -8.1862194 -8.1862194 -0.58638037 -1.1412092 -0.93896047 0.32102851 -8.1862194 0 602800 -8.1862203 -8.1862203 0.071523641 0.089679089 0.11923955 0.0056522803 -8.1862203 0 602900 -8.1862203 -8.1862203 0.020535973 0.040291552 0.030120661 -0.0088042937 -8.1862203 0 603000 -8.1862203 -8.1862203 0.012903169 0.011175994 0.0087904803 0.018743034 -8.1862203 0 603100 -8.1862204 -8.1862204 -0.00099133181 -0.00032783972 0.00073191438 -0.0033780701 -8.1862204 0 603200 -8.1862204 -8.1862204 -1.766449e-06 -5.1814132e-06 -7.5818725e-06 7.4639386e-06 -8.1862204 0 603210 -8.1862204 -8.1862204 -8.5015363e-05 -4.4370117e-05 -7.7036834e-05 -0.00013363914 -8.1862204 0 Loop time of 9.63298 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18595854679 -8.18622035855 -8.18622035855 Force two-norm initial, final = 0.0616746 4.31712e-07 Force max component initial, final = 0.0572636 3.58988e-07 Final line search alpha, max atom move = 1 3.58988e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0021 | 9.0021 | 9.0021 | 0.0 | 93.45 Neigh | 0.049128 | 0.049128 | 0.049128 | 0.0 | 0.51 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 1.09 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.01 Other | | 0.4755 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 603210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603210 -8.1826411 -8.1826411 6.7620681 -3.7520904 4.581535 19.45676 -8.1826411 0 603300 -8.1828579 -8.1828579 0.039822985 0.074992179 0.063958648 -0.019481873 -8.1828579 0 603400 -8.1828585 -8.1828585 0.0068483927 -0.0067124811 0.0026407302 0.024616929 -8.1828585 0 603500 -8.1828585 -8.1828585 -0.0018425049 -0.0038059443 -0.0036013832 0.0018798129 -8.1828585 0 603565 -8.1828585 -8.1828585 -9.9160233e-07 -6.4026332e-06 2.9126386e-06 5.1518765e-07 -8.1828585 0 Loop time of 5.66133 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 = -8.18264112039 -8.1828585216 -8.1828585216 Force two-norm initial, final = 0.0558525 3.14651e-07 Force max component initial, final = 0.0522844 5.92382e-08 Final line search alpha, max atom move = 0.5 2.96191e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1892 | 5.1892 | 5.1892 | 0.0 | 91.66 Neigh | 0.025906 | 0.025906 | 0.025906 | 0.0 | 0.46 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 2.33 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.01 Other | | 0.3137 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 603565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603565 -8.1799018 -8.1799018 5.6363625 -2.9830198 3.6050137 16.287094 -8.1799018 0 603600 -8.1800461 -8.1800461 -0.2889943 -0.23862153 -0.20346071 -0.42490067 -8.1800461 0 603700 -8.1800537 -8.1800537 0.048940044 0.11514917 -0.040458476 0.072129443 -8.1800537 0 603800 -8.1800543 -8.1800543 0.089823139 0.076619234 0.06552735 0.12732283 -8.1800543 0 603900 -8.1800545 -8.1800545 0.00080461366 0.06426194 -0.068085945 0.006237846 -8.1800545 0 604000 -8.1800547 -8.1800547 -0.0099522648 -0.0098739371 -0.017865063 -0.0021177945 -8.1800547 0 604100 -8.1800548 -8.1800548 -0.023783292 -0.034210041 -0.026689259 -0.010450575 -8.1800548 0 604200 -8.1800548 -8.1800548 -0.0081102588 -0.013116584 -0.0083460287 -0.0028681633 -8.1800548 0 604300 -8.1800548 -8.1800548 -0.0092613076 -0.012254899 -0.012330594 -0.0031984301 -8.1800548 0 604400 -8.1800548 -8.1800548 -0.00023081905 -7.4822565e-06 -1.5523147e-05 -0.00066945175 -8.1800548 0 604500 -8.1800548 -8.1800548 -3.4795151e-08 1.5557938e-06 1.395019e-06 -3.0551982e-06 -8.1800548 0 604600 -8.1800548 -8.1800548 2.9126899e-07 3.5811714e-07 3.6185561e-07 1.5383423e-07 -8.1800548 0 604622 -8.1800548 -8.1800548 -7.9924272e-10 -1.1440816e-08 1.0219286e-08 -1.1761981e-09 -8.1800548 0 Loop time of 16.858 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17990183072 -8.18005476423 -8.18005476423 Force two-norm initial, final = 0.0465457 7.91975e-11 Force max component initial, final = 0.0437794 3.07621e-11 Final line search alpha, max atom move = 0.5 1.53811e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.744 | 15.744 | 15.744 | 0.0 | 93.39 Neigh | 0.06795 | 0.06795 | 0.06795 | 0.0 | 0.40 Comm | 0.097174 | 0.097174 | 0.097174 | 0.0 | 0.58 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.059222 | 0.059222 | 0.059222 | 0.0 | 0.35 Other | | 0.8895 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 604622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604622 -8.1778248 -8.1778248 4.2881795 -2.2128596 2.6383452 12.439053 -8.1778248 0 604700 -8.1779112 -8.1779112 0.15497743 0.15288101 0.008052669 0.3039986 -8.1779112 0 604800 -8.1779133 -8.1779133 -0.023723851 -0.24587422 0.12930674 0.045395931 -8.1779133 0 604900 -8.177914 -8.177914 -0.065515859 -0.055450053 0.16092181 -0.30201933 -8.177914 0 605000 -8.1779147 -8.1779147 0.013440254 0.00097413632 0.03877157 0.00057505628 -8.1779147 0 605100 -8.1779148 -8.1779148 -0.00077720977 0.00089146915 0.0035983219 -0.0068214203 -8.1779148 0 605200 -8.1779148 -8.1779148 4.2769261e-06 0.00026439443 0.00036342926 -0.00061499291 -8.1779148 0 605300 -8.1779148 -8.1779148 3.6506769e-06 7.2349549e-05 6.074543e-05 -0.00012214295 -8.1779148 0 605328 -8.1779148 -8.1779148 -4.2025432e-08 -4.8526509e-07 1.2169236e-06 -8.5773475e-07 -8.1779148 0 Loop time of 11.2318 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17782476956 -8.17791476413 -8.17791476413 Force two-norm initial, final = 0.0354549 1.40361e-07 Force max component initial, final = 0.0334442 3.22334e-08 Final line search alpha, max atom move = 0.5 1.61167e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 93.89 Neigh | 0.050222 | 0.050222 | 0.050222 | 0.0 | 0.45 Comm | 0.16906 | 0.16906 | 0.16906 | 0.0 | 1.51 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.01 Other | | 0.4655 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 605328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605328 -8.1764482 -8.1764482 2.8375173 -1.4444849 1.6845394 8.2724973 -8.1764482 0 605400 -8.1764885 -8.1764885 0.00012927148 -0.013036381 0.0026888062 0.01073539 -8.1764885 0 605500 -8.1764886 -8.1764886 -0.00031665081 0.0017000869 -0.0043239617 0.0016739225 -8.1764886 0 605600 -8.1764886 -8.1764886 0.00021415677 0.00036832187 0.00012921693 0.00014493149 -8.1764886 0 605635 -8.1764886 -8.1764886 0.00016795275 0.00057382965 0.000259165 -0.0003291364 -8.1764886 0 Loop time of 4.90062 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17644824142 -8.17648860226 -8.17648860226 Force two-norm initial, final = 0.0235307 1.93995e-06 Force max component initial, final = 0.0222461 1.54336e-06 Final line search alpha, max atom move = 1 1.54336e-06 Iterations, force evaluations = 307 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6169 | 4.6169 | 4.6169 | 0.0 | 94.21 Neigh | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.53 Comm | 0.06461 | 0.06461 | 0.06461 | 0.0 | 1.32 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.021098 | 0.021098 | 0.021098 | 0.0 | 0.43 Other | | 0.1722 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 605635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605635 -8.1757877 -8.1757877 1.3762464 -0.69295412 0.80412354 4.0175697 -8.1757877 0 605700 -8.1757972 -8.1757972 -0.13798017 0.099981788 -0.27949394 -0.23442837 -8.1757972 0 605800 -8.1757974 -8.1757974 -0.014332563 -0.053467859 0.019247498 -0.0087773273 -8.1757974 0 605900 -8.1757974 -8.1757974 -0.0015218514 -0.0019433656 -0.00092254994 -0.0016996387 -8.1757974 0 606000 -8.1757974 -8.1757974 -0.0011063824 -0.0035692375 -0.00046417438 0.0007142648 -8.1757974 0 606100 -8.1757974 -8.1757974 -5.2038826e-05 -8.4349219e-05 -8.8322656e-05 1.6555397e-05 -8.1757974 0 606200 -8.1757974 -8.1757974 -2.4465646e-05 -1.3918957e-05 -3.3220909e-05 -2.6257072e-05 -8.1757974 0 606300 -8.1757974 -8.1757974 -1.8540702e-05 -1.7533438e-05 -1.6211521e-05 -2.1877146e-05 -8.1757974 0 606304 -8.1757974 -8.1757974 3.2472561e-07 7.7358654e-06 1.8444603e-07 -6.9461346e-06 -8.1757974 0 Loop time of 10.6151 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17578765758 -8.17579738374 -8.17579738374 Force two-norm initial, final = 0.0114192 2.932e-08 Force max component initial, final = 0.0108053 2.08072e-08 Final line search alpha, max atom move = 1 2.08072e-08 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.554 | 9.554 | 9.554 | 0.0 | 90.00 Neigh | 0.0027242 | 0.0027242 | 0.0027242 | 0.0 | 0.03 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 0.96 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.038128 | 0.038128 | 0.038128 | 0.0 | 0.36 Other | | 0.918 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 606304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606304 -8.1758479 -8.1758479 -0.067958703 0.034136644 -0.033339604 -0.20467315 -8.1758479 0 606400 -8.1758479 -8.1758479 0.00051805406 0.0015351613 0.00060052022 -0.00058151935 -8.1758479 0 606459 -8.1758479 -8.1758479 0.0002191314 0.00022044989 0.00016997467 0.00026696963 -8.1758479 0 Loop time of 2.44874 on 1 procs for 155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17584786005 -8.17584787948 -8.17584787948 Force two-norm initial, final = 0.000573095 1.10607e-06 Force max component initial, final = 0.000550506 7.18065e-07 Final line search alpha, max atom move = 1 7.18065e-07 Iterations, force evaluations = 155 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2503 | 2.2503 | 2.2503 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.90 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Other | | 0.1761 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 606459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606459 -8.1766288 -8.1766288 -1.4811675 0.73870974 -0.85329784 -4.3289144 -8.1766288 0 606500 -8.1766399 -8.1766399 -0.028863306 -0.022267434 -0.025953328 -0.038369157 -8.1766399 0 606600 -8.1766402 -8.1766402 -0.03555275 -0.020436184 -0.014016516 -0.072205551 -8.1766402 0 606700 -8.1766402 -8.1766402 -0.0022468755 0.0099902209 0.0042540909 -0.020984938 -8.1766402 0 606800 -8.1766402 -8.1766402 0.0035072016 0.0052384151 0.0059612592 -0.00067806933 -8.1766402 0 606900 -8.1766402 -8.1766402 -0.0010336134 0.00026990442 -0.0030647253 -0.00030601929 -8.1766402 0 607000 -8.1766402 -8.1766402 0.00042898142 0.0012015966 0.00097484389 -0.00088949628 -8.1766402 0 607100 -8.1766402 -8.1766402 -0.0002245607 -0.001908331 0.00078426511 0.00045038377 -8.1766402 0 607200 -8.1766402 -8.1766402 -0.00013172455 -0.0001357527 -0.0001099318 -0.00014948917 -8.1766402 0 607300 -8.1766402 -8.1766402 0.00011091122 0.00020058931 -0.0001535913 0.00028573564 -8.1766402 0 607348 -8.1766402 -8.1766402 -2.9963516e-05 -2.6942766e-05 -4.7393487e-05 -1.5554295e-05 -8.1766402 0 Loop time of 14.0417 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17662883284 -8.17664018134 -8.17664018134 Force two-norm initial, final = 0.0122828 1.53083e-07 Force max component initial, final = 0.0116434 1.27465e-07 Final line search alpha, max atom move = 1 1.27465e-07 Iterations, force evaluations = 889 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.758 | 12.758 | 12.758 | 0.0 | 90.86 Neigh | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.01 Comm | 0.2686 | 0.2686 | 0.2686 | 0.0 | 1.91 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.16 Other | | 0.9912 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 607348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607348 -8.1781215 -8.1781215 -2.9381401 1.3170846 -1.6991413 -8.4323637 -8.1781215 0 607400 -8.1781628 -8.1781628 -0.36244554 0.16703043 -0.54414899 -0.71021806 -8.1781628 0 607500 -8.1781646 -8.1781646 -0.079474444 -0.10373805 0.011810744 -0.14649603 -8.1781646 0 607600 -8.1781647 -8.1781647 -0.018186527 -0.0025017888 -0.030976417 -0.021081376 -8.1781647 0 607700 -8.1781648 -8.1781648 -0.008040837 0.0056965186 -0.071147529 0.041328499 -8.1781648 0 607800 -8.1781648 -8.1781648 -0.011163221 0.0016820526 0.0034581243 -0.038629841 -8.1781648 0 607900 -8.1781648 -8.1781648 0.0020297461 0.0066388278 -0.00047926497 -7.0324499e-05 -8.1781648 0 607975 -8.1781648 -8.1781648 0.00019906251 0.00027139481 -0.00020986519 0.00053565791 -8.1781648 0 Loop time of 9.94642 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 = -8.17812149495 -8.17816480078 -8.17816480078 Force two-norm initial, final = 0.0238851 1.84387e-06 Force max component initial, final = 0.0226787 1.44066e-06 Final line search alpha, max atom move = 1 1.44066e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1171 | 9.1171 | 9.1171 | 0.0 | 91.66 Neigh | 0.061066 | 0.061066 | 0.061066 | 0.0 | 0.61 Comm | 0.1623 | 0.1623 | 0.1623 | 0.0 | 1.63 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.01 Other | | 0.6043 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 607975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607975 -8.1803054 -8.1803054 -4.2164194 1.9753595 -2.5270156 -12.097602 -8.1803054 0 608000 -8.1803857 -8.1803857 0.30949393 0.70603851 0.64492241 -0.42247913 -8.1803857 0 608100 -8.1803965 -8.1803965 0.015526181 -0.1495864 0.03501061 0.16115434 -8.1803965 0 608200 -8.1803968 -8.1803968 -0.028838002 -0.082577343 -0.044179426 0.040242762 -8.1803968 0 608300 -8.1803969 -8.1803969 0.058736812 0.079341391 0.069484323 0.027384722 -8.1803969 0 608400 -8.180397 -8.180397 0.0034702826 0.0055446908 0.0010954181 0.003770739 -8.180397 0 608500 -8.180397 -8.180397 0.00083744833 0.0012046285 0.00048396405 0.00082375242 -8.180397 0 608600 -8.180397 -8.180397 0.00024081102 2.7654037e-05 0.000498 0.00019677903 -8.180397 0 608679 -8.180397 -8.180397 3.347449e-06 1.306188e-05 -7.9704536e-06 4.950921e-06 -8.180397 0 Loop time of 11.1681 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18030535558 -8.180396962 -8.180396962 Force two-norm initial, final = 0.0343581 1.15684e-07 Force max component initial, final = 0.0325318 3.51164e-08 Final line search alpha, max atom move = 0.5 1.75582e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.228 | 10.228 | 10.228 | 0.0 | 91.58 Neigh | 0.046192 | 0.046192 | 0.046192 | 0.0 | 0.41 Comm | 0.18146 | 0.18146 | 0.18146 | 0.0 | 1.62 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 0.7109 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 608679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608679 -8.1831347 -8.1831347 -5.3448943 2.6153592 -3.3371024 -15.31294 -8.1831347 0 608700 -8.1832673 -8.1832673 -0.49781991 -0.50668849 -0.52089361 -0.46587763 -8.1832673 0 608800 -8.1832833 -8.1832833 0.0044694755 -0.9341069 0.11951999 0.82799533 -8.1832833 0 608900 -8.183285 -8.183285 0.0063407029 0.067859149 -0.064906827 0.016069787 -8.183285 0 609000 -8.183285 -8.183285 0.0055456455 0.0042724764 0.0068999618 0.0054644984 -8.183285 0 609100 -8.183285 -8.183285 0.0053036474 0.005706451 0.0057978029 0.0044066884 -8.183285 0 609200 -8.183285 -8.183285 -0.00045112711 -0.00086962713 -0.0007926579 0.00030890372 -8.183285 0 609290 -8.183285 -8.183285 0.00026775754 0.00023282487 0.00024380131 0.00032664644 -8.183285 0 Loop time of 9.7329 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 = -8.18313467068 -8.18328504696 -8.18328504696 Force two-norm initial, final = 0.0436216 1.26283e-06 Force max component initial, final = 0.0411698 8.78234e-07 Final line search alpha, max atom move = 1 8.78234e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2281 | 9.2281 | 9.2281 | 0.0 | 94.81 Neigh | 0.031989 | 0.031989 | 0.031989 | 0.0 | 0.33 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 1.46 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.22 Other | | 0.309 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 17 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 : 609290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609290 -8.1865103 -8.1865103 -6.2246904 3.2592176 -4.1301627 -17.803126 -8.1865103 0 609300 -8.1866641 -8.1866641 4.5777667 11.69897 10.545881 -8.5115515 -8.1866641 0 609400 -8.1867175 -8.1867175 -0.065711478 -0.028413618 -0.066683364 -0.10203745 -8.1867175 0 609500 -8.1867179 -8.1867179 -0.10376604 -0.0030586649 0.0014531089 -0.30969255 -8.1867179 0 609600 -8.1867181 -8.1867181 -0.040477229 -0.092505458 -0.10048306 0.071556833 -8.1867181 0 609700 -8.1867181 -8.1867181 0.021236273 0.01652953 0.024172008 0.023007281 -8.1867181 0 609800 -8.1867181 -8.1867181 -0.0077481657 -0.0090731059 0.00080696114 -0.014978352 -8.1867181 0 609900 -8.1867181 -8.1867181 0.0021008934 -0.0043838772 0.0057103486 0.0049762088 -8.1867181 0 610000 -8.1867181 -8.1867181 -0.0093950378 -0.011198459 -0.010251979 -0.0067346749 -8.1867181 0 610100 -8.1867181 -8.1867181 -9.9677709e-05 -0.00066586749 0.00062761326 -0.00026077889 -8.1867181 0 610200 -8.1867181 -8.1867181 0.00039644566 0.00059098488 0.00021989076 0.00037846136 -8.1867181 0 610255 -8.1867181 -8.1867181 -3.6076052e-05 4.8658298e-05 -0.00018563616 2.8749709e-05 -8.1867181 0 Loop time of 15.3378 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 = -8.18651031759 -8.18671813465 -8.18671813465 Force two-norm initial, final = 0.0509628 5.75525e-07 Force max component initial, final = 0.0478527 4.98848e-07 Final line search alpha, max atom move = 1 4.98848e-07 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.235 | 14.235 | 14.235 | 0.0 | 92.81 Neigh | 0.067769 | 0.067769 | 0.067769 | 0.0 | 0.44 Comm | 0.30143 | 0.30143 | 0.30143 | 0.0 | 1.97 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.01 Other | | 0.7313 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610255 -8.1902279 -8.1902279 -6.6650454 3.9384322 -4.8423395 -19.091229 -8.1902279 0 610300 -8.1904616 -8.1904616 -0.092202116 -0.15695253 -0.11729062 -0.0023631964 -8.1904616 0 610400 -8.1904663 -8.1904663 -0.18355934 0.059817858 -0.57167598 -0.038819884 -8.1904663 0 610500 -8.1904682 -8.1904682 -0.14097522 0.024175761 -0.082620126 -0.36448129 -8.1904682 0 610600 -8.1904696 -8.1904696 -0.2187348 -0.24940079 -0.24981893 -0.15698467 -8.1904696 0 610700 -8.1904715 -8.1904715 -0.0076077973 0.10559104 0.064514993 -0.19292943 -8.1904715 0 610800 -8.1904716 -8.1904716 0.0074646961 -0.00058140587 0.0022902738 0.020685221 -8.1904716 0 610900 -8.1904716 -8.1904716 -0.0013821974 -0.0014670259 -0.0015725852 -0.0011069812 -8.1904716 0 611000 -8.1904716 -8.1904716 0.00019785387 0.00010897274 0.00046292058 2.1668272e-05 -8.1904716 0 611100 -8.1904716 -8.1904716 0.00016187787 0.0002593739 0.00019025816 3.6001559e-05 -8.1904716 0 611200 -8.1904716 -8.1904716 -2.7952802e-06 -2.2025915e-06 -1.342834e-06 -4.840415e-06 -8.1904716 0 611234 -8.1904716 -8.1904716 3.5271949e-07 8.9555806e-07 8.124449e-07 -6.4984448e-07 -8.1904716 0 Loop time of 15.5374 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 = -8.19022786067 -8.19047158719 -8.19047158719 Force two-norm initial, final = 0.055126 4.08624e-09 Force max component initial, final = 0.0513 2.4054e-09 Final line search alpha, max atom move = 1 2.4054e-09 Iterations, force evaluations = 979 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.662 | 14.662 | 14.662 | 0.0 | 94.37 Neigh | 0.052598 | 0.052598 | 0.052598 | 0.0 | 0.34 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 1.12 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.018346 | 0.018346 | 0.018346 | 0.0 | 0.12 Other | | 0.6294 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 611234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611234 -8.1939153 -8.1939153 -6.4238391 4.6109644 -5.4150439 -18.467438 -8.1939153 0 611300 -8.1941425 -8.1941425 -0.042199054 -0.0024313694 -0.065764616 -0.058401175 -8.1941425 0 611400 -8.1941454 -8.1941454 -0.027235393 0.0040906164 -0.03275345 -0.053043344 -8.1941454 0 611500 -8.194146 -8.194146 -0.12261458 -0.25704661 -0.0861613 -0.024635826 -8.194146 0 611600 -8.1941469 -8.1941469 0.022743044 0.0048879936 0.098278691 -0.034937552 -8.1941469 0 611700 -8.194147 -8.194147 -0.0041125656 -0.0022071927 -0.015725521 0.0055950164 -8.194147 0 611800 -8.194147 -8.194147 -0.0059391705 -0.015779098 0.0077328859 -0.009771299 -8.194147 0 611900 -8.194147 -8.194147 0.010025926 0.0086812779 0.010331627 0.011064873 -8.194147 0 611943 -8.194147 -8.194147 9.7735387e-07 4.1695675e-05 3.358235e-05 -7.2345964e-05 -8.194147 0 Loop time of 11.3361 on 1 procs for 709 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 = -8.19391526673 -8.19414696544 -8.19414696544 Force two-norm initial, final = 0.0542796 4.28524e-07 Force max component initial, final = 0.0496085 1.94353e-07 Final line search alpha, max atom move = 0.5 9.71767e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.802 | 10.802 | 10.802 | 0.0 | 95.29 Neigh | 0.052674 | 0.052674 | 0.052674 | 0.0 | 0.46 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 2.03 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.017802 | 0.017802 | 0.017802 | 0.0 | 0.16 Other | | 0.2334 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 611943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611943 -8.196972 -8.196972 -5.1887921 5.1538444 -5.7230549 -14.997166 -8.196972 0 612000 -8.1971141 -8.1971141 0.43229141 0.37969023 0.93003536 -0.012851355 -8.1971141 0 612100 -8.1971233 -8.1971233 -0.30918778 -0.20528993 -0.61268875 -0.10958466 -8.1971233 0 612200 -8.1971251 -8.1971251 -0.093610253 -0.035722451 -0.15866914 -0.086439167 -8.1971251 0 612300 -8.1971261 -8.1971261 -0.17263336 -0.14851962 -0.13436886 -0.23501159 -8.1971261 0 612400 -8.1971263 -8.1971263 -0.061764119 -0.046475997 0.043054917 -0.18187128 -8.1971263 0 612500 -8.1971264 -8.1971264 0.03081842 0.079089344 0.014403733 -0.0010378146 -8.1971264 0 612600 -8.1971265 -8.1971265 0.008846628 0.0025501769 0.006456712 0.017532995 -8.1971265 0 612700 -8.1971265 -8.1971265 -0.00010765347 -2.1904143e-05 -1.139383e-05 -0.00028966245 -8.1971265 0 612800 -8.1971265 -8.1971265 -6.0240272e-06 -5.8283066e-05 -7.4173282e-05 0.00011438427 -8.1971265 0 612900 -8.1971265 -8.1971265 4.0841576e-07 2.1227205e-06 3.4762987e-07 -1.2451031e-06 -8.1971265 0 613000 -8.1971265 -8.1971265 -5.223189e-09 -3.7638906e-09 -6.4408137e-09 -5.4648627e-09 -8.1971265 0 613065 -8.1971265 -8.1971265 -1.6316093e-09 -4.5886217e-09 -1.3704392e-09 1.0642332e-09 -8.1971265 0 Loop time of 17.6973 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 = -8.19697195362 -8.19712645853 -8.19712645853 Force two-norm initial, final = 0.0461605 2.41499e-11 Force max component initial, final = 0.0402748 1.23175e-11 Final line search alpha, max atom move = 1 1.23175e-11 Iterations, force evaluations = 1122 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.973 | 16.973 | 16.973 | 0.0 | 95.91 Neigh | 0.006397 | 0.006397 | 0.006397 | 0.0 | 0.04 Comm | 0.21652 | 0.21652 | 0.21652 | 0.0 | 1.22 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 0.01 Other | | 0.4983 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 613065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613065 -8.1985847 -8.1985847 -2.5890718 5.581136 -5.5808427 -7.7675087 -8.1985847 0 613100 -8.1986249 -8.1986249 -0.089210756 -0.14536134 0.34811585 -0.47038677 -8.1986249 0 613200 -8.1986272 -8.1986272 -0.12486033 -0.080174856 0.011268468 -0.30567462 -8.1986272 0 613300 -8.1986278 -8.1986278 0.0018581275 0.12103952 -0.092552492 -0.022912649 -8.1986278 0 613400 -8.1986278 -8.1986278 -0.0015287269 -0.0013660645 -0.02638826 0.023168144 -8.1986278 0 613500 -8.1986279 -8.1986279 0.001517491 0.001237822 0.0034049102 -9.0259041e-05 -8.1986279 0 613600 -8.1986279 -8.1986279 -9.0745998e-05 -2.9912269e-06 -5.6110609e-05 -0.00021313616 -8.1986279 0 613700 -8.1986279 -8.1986279 -8.7004487e-05 -4.4929141e-05 -0.00015075645 -6.5327871e-05 -8.1986279 0 613771 -8.1986279 -8.1986279 -1.8894774e-09 1.1883711e-07 5.8654652e-08 -1.831602e-07 -8.1986279 0 Loop time of 11.1376 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19858470654 -8.19862785386 -8.19862785386 Force two-norm initial, final = 0.0301028 6.63609e-09 Force max component initial, final = 0.0208549 1.37435e-09 Final line search alpha, max atom move = 0.5 6.87176e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.577 | 10.577 | 10.577 | 0.0 | 94.96 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 0.21 Comm | 0.16458 | 0.16458 | 0.16458 | 0.0 | 1.48 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.3717 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 613771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613771 -8.1979606 -8.1979606 1.3353087 5.6057988 -4.8629479 3.2630752 -8.1979606 0 613800 -8.1979688 -8.1979688 0.020697139 -0.0025999108 0.040041425 0.024649903 -8.1979688 0 613900 -8.1979692 -8.1979692 0.037878517 0.027972817 -0.00904537 0.094708103 -8.1979692 0 614000 -8.1979692 -8.1979692 0.0058693807 0.0071135739 -0.0012863058 0.011780874 -8.1979692 0 614100 -8.1979692 -8.1979692 0.0046536716 0.0070146194 0.0079763329 -0.0010299377 -8.1979692 0 614200 -8.1979692 -8.1979692 9.1432413e-05 0.00014677214 0.00014593659 -1.8411488e-05 -8.1979692 0 614299 -8.1979692 -8.1979692 1.6188662e-05 1.6138794e-05 1.5243214e-05 1.7183979e-05 -8.1979692 0 Loop time of 8.36091 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19796062112 -8.19796918078 -8.19796918078 Force two-norm initial, final = 0.0218505 9.38972e-08 Force max component initial, final = 0.0150494 4.6132e-08 Final line search alpha, max atom move = 1 4.6132e-08 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0741 | 8.0741 | 8.0741 | 0.0 | 96.57 Neigh | 0.04336 | 0.04336 | 0.04336 | 0.0 | 0.52 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 1.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01 Other | | 0.1204 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 614299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614299 -8.1947877 -8.1947877 5.9463065 5.1079873 -3.664066 16.394998 -8.1947877 0 614300 -8.1947959 -8.1947959 -3.6608162 -3.0223131 -5.6040852 -2.3560503 -8.1947959 0 614400 -8.1949485 -8.1949485 -0.10317681 0.60875981 -0.36294724 -0.555343 -8.1949485 0 614500 -8.1949491 -8.1949491 -0.0082630011 0.012796296 -0.058408595 0.020823296 -8.1949491 0 614600 -8.1949492 -8.1949492 -0.021079128 -0.047945521 0.011047965 -0.02633983 -8.1949492 0 614700 -8.1949493 -8.1949493 0.0041497748 0.0050199384 0.0078759853 -0.00044659929 -8.1949493 0 614800 -8.1949493 -8.1949493 0.0034140941 0.0029318249 0.0010577277 0.0062527298 -8.1949493 0 614900 -8.1949493 -8.1949493 -0.00010667053 -0.0018286002 -0.0033357335 0.004844322 -8.1949493 0 615000 -8.1949493 -8.1949493 -0.00074000417 -0.0011857583 -0.00096461449 -6.9639747e-05 -8.1949493 0 615006 -8.1949493 -8.1949493 8.2499013e-05 8.25172e-05 8.4458816e-05 8.0521024e-05 -8.1949493 0 Loop time of 11.1676 on 1 procs for 707 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 = -8.19478770595 -8.19494925951 -8.19494925951 Force two-norm initial, final = 0.0481656 5.06343e-07 Force max component initial, final = 0.0440164 2.26826e-07 Final line search alpha, max atom move = 0.5 1.13413e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.432 | 10.432 | 10.432 | 0.0 | 93.42 Neigh | 0.024414 | 0.024414 | 0.024414 | 0.0 | 0.22 Comm | 0.20999 | 0.20999 | 0.20999 | 0.0 | 1.88 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.017766 | 0.017766 | 0.017766 | 0.0 | 0.16 Other | | 0.4827 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 615006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615006 -8.1895529 -8.1895529 10.026671 4.0171068 -2.3102287 28.373135 -8.1895529 0 615100 -8.1900066 -8.1900066 0.055246245 -0.042223804 0.39080583 -0.18284329 -8.1900066 0 615200 -8.1900087 -8.1900087 0.049519853 0.0082684477 0.057662981 0.082628129 -8.1900087 0 615300 -8.1900089 -8.1900089 -0.046393487 -0.028841759 -0.012621004 -0.097717699 -8.1900089 0 615400 -8.1900091 -8.1900091 -0.030958739 -0.071736611 -0.037894822 0.016755218 -8.1900091 0 615500 -8.1900091 -8.1900091 -0.015591736 -0.028000083 -0.0091681609 -0.0096069645 -8.1900091 0 615600 -8.1900091 -8.1900091 0.00086167079 -0.0026897824 0.0011286983 0.0041460965 -8.1900091 0 615700 -8.1900091 -8.1900091 0.0024564169 0.00085572731 0.0030955869 0.0034179363 -8.1900091 0 615800 -8.1900091 -8.1900091 0.00022070598 0.00050755297 2.2514491e-05 0.00013205047 -8.1900091 0 Loop time of 12.6157 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 = -8.18955285618 -8.19000914972 -8.19000914972 Force two-norm initial, final = 0.0790545 1.44564e-06 Force max component initial, final = 0.0761921 1.36356e-06 Final line search alpha, max atom move = 1 1.36356e-06 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.636 | 11.636 | 11.636 | 0.0 | 92.23 Neigh | 0.071729 | 0.071729 | 0.071729 | 0.0 | 0.57 Comm | 0.2914 | 0.2914 | 0.2914 | 0.0 | 2.31 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.062795 | 0.062795 | 0.062795 | 0.0 | 0.50 Other | | 0.5538 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 615800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615800 -8.1832364 -8.1832364 12.665618 2.5767572 -1.0928844 36.512982 -8.1832364 0 615900 -8.1839545 -8.1839545 -0.0014929816 -0.19977294 0.10213023 0.093163764 -8.1839545 0 616000 -8.1839563 -8.1839563 0.012901482 -0.022008748 0.055789033 0.0049241618 -8.1839563 0 616100 -8.1839564 -8.1839564 0.0071772983 0.002120798 0.0037577577 0.015653339 -8.1839564 0 616200 -8.1839565 -8.1839565 0.011343679 -0.0034429132 -0.0031793109 0.04065326 -8.1839565 0 616300 -8.1839565 -8.1839565 2.9951059e-05 1.897908e-05 0.00010342638 -3.2552279e-05 -8.1839565 0 616400 -8.1839565 -8.1839565 6.5279003e-07 2.578024e-06 -1.8180877e-07 -4.3784517e-07 -8.1839565 0 616500 -8.1839565 -8.1839565 6.1998726e-09 -4.3092906e-10 6.2290199e-09 1.2801527e-08 -8.1839565 0 616520 -8.1839565 -8.1839565 -1.221444e-09 -1.2676728e-09 -5.5116976e-10 -1.8454894e-09 -8.1839565 0 Loop time of 11.437 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18323639811 -8.18395645095 -8.18395645095 Force two-norm initial, final = 0.10073 7.17293e-12 Force max component initial, final = 0.0980887 4.95729e-12 Final line search alpha, max atom move = 1 4.95729e-12 Iterations, force evaluations = 720 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.362 | 10.362 | 10.362 | 0.0 | 90.60 Neigh | 0.17688 | 0.17688 | 0.17688 | 0.0 | 1.55 Comm | 0.24416 | 0.24416 | 0.24416 | 0.0 | 2.13 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.6519 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 616520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616520 -8.1767342 -8.1767342 13.620339 1.0686669 -0.22977455 40.022124 -8.1767342 0 616600 -8.1775605 -8.1775605 2.8729789 3.9288682 3.4801718 1.2098967 -8.1775605 0 616700 -8.1775723 -8.1775723 -0.2139485 -0.37594061 -0.10548842 -0.16041646 -8.1775723 0 616800 -8.1775726 -8.1775726 -0.052418798 -0.05247947 -0.052331336 -0.052445589 -8.1775726 0 616900 -8.1775727 -8.1775727 3.3816218e-05 -0.0009433022 -0.0013347972 0.0023795481 -8.1775727 0 617000 -8.1775727 -8.1775727 0.0033414361 0.0062932234 0.0020787428 0.001652342 -8.1775727 0 617100 -8.1775727 -8.1775727 0.001151813 0.00069465295 0.0013731036 0.0013876823 -8.1775727 0 617200 -8.1775727 -8.1775727 0.00012100247 5.2972557e-05 0.00014634818 0.00016368669 -8.1775727 0 617236 -8.1775727 -8.1775727 4.9655701e-07 -3.9456333e-08 -7.4397768e-07 2.273105e-06 -8.1775727 0 Loop time of 11.457 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17673415444 -8.17757265718 -8.17757265718 Force two-norm initial, final = 0.110123 6.14323e-08 Force max component initial, final = 0.10757 1.43337e-08 Final line search alpha, max atom move = 0.5 7.16684e-09 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 95.37 Neigh | 0.14853 | 0.14853 | 0.14853 | 0.0 | 1.30 Comm | 0.16295 | 0.16295 | 0.16295 | 0.0 | 1.42 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.01 Other | | 0.2175 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617236 -8.1705998 -8.1705998 13.267631 -0.23931602 0.28499855 39.75721 -8.1705998 0 617300 -8.1713895 -8.1713895 0.0073112037 -0.6391175 -1.0262437 1.6872949 -8.1713895 0 617400 -8.1714136 -8.1714136 0.055824309 0.23510351 -0.3389354 0.27130482 -8.1714136 0 617500 -8.1714139 -8.1714139 0.022491051 -0.0042177856 0.0080698454 0.063621094 -8.1714139 0 617600 -8.171414 -8.171414 -0.00043286042 -8.7664524e-05 -0.00043391753 -0.0007769992 -8.171414 0 617700 -8.171414 -8.171414 0.032595327 0.049721356 0.01913269 0.028931934 -8.171414 0 617800 -8.171414 -8.171414 0.002802638 0.012499521 -0.0037898285 -0.00030177849 -8.171414 0 617900 -8.171414 -8.171414 -0.0019334528 -0.0031210013 -0.00072726361 -0.0019520935 -8.171414 0 618000 -8.171414 -8.171414 0.00033000931 0.00036066399 1.8495038e-05 0.0006108689 -8.171414 0 618085 -8.171414 -8.171414 6.6935109e-06 -3.7856086e-06 1.9530633e-05 4.3355085e-06 -8.171414 0 Loop time of 13.4836 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17059975176 -8.17141397688 -8.17141397688 Force two-norm initial, final = 0.109347 9.99623e-08 Force max component initial, final = 0.106917 5.25497e-08 Final line search alpha, max atom move = 0.5 2.62749e-08 Iterations, force evaluations = 849 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.592 | 12.592 | 12.592 | 0.0 | 93.39 Neigh | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.98 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 1.30 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.001884 | 0.001884 | 0.001884 | 0.0 | 0.01 Other | | 0.5821 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 618085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618085 -8.1650924 -8.1650924 12.223963 -1.0229494 0.5433737 37.151466 -8.1650924 0 618100 -8.1656866 -8.1656866 8.0260826 11.795761 1.3268972 10.95559 -8.1656866 0 618200 -8.1657855 -8.1657855 0.46515157 0.76216952 0.52385936 0.10942583 -8.1657855 0 618300 -8.165791 -8.165791 0.27271378 0.26626354 0.38008721 0.1717906 -8.165791 0 618400 -8.1657937 -8.1657937 0.1838793 0.29168819 0.23771978 0.022229918 -8.1657937 0 618500 -8.1657993 -8.1657993 -0.019725214 -0.046529606 0.012707853 -0.02535389 -8.1657993 0 618600 -8.1657994 -8.1657994 -0.011199545 -0.024826049 -0.0089116529 0.00013906854 -8.1657994 0 618700 -8.1657994 -8.1657994 -0.0091871433 -0.022097332 -0.0065061202 0.0010420225 -8.1657994 0 618800 -8.1657994 -8.1657994 -0.00013632698 0.00032761301 -0.00086706729 0.00013047333 -8.1657994 0 618900 -8.1657994 -8.1657994 -0.00082413693 -0.00071483901 -0.00072388132 -0.0010336905 -8.1657994 0 619000 -8.1657994 -8.1657994 -0.00010148661 -0.00013935651 -0.00013076571 -3.4337629e-05 -8.1657994 0 619003 -8.1657994 -8.1657994 -8.088367e-06 -1.6152241e-05 -1.9059115e-05 1.0946255e-05 -8.1657994 0 Loop time of 14.6392 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 = -8.16509238461 -8.16579942743 -8.16579942743 Force two-norm initial, final = 0.102212 8.54427e-08 Force max component initial, final = 0.099967 5.13093e-08 Final line search alpha, max atom move = 1 5.13093e-08 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.766 | 13.766 | 13.766 | 0.0 | 94.03 Neigh | 0.09824 | 0.09824 | 0.09824 | 0.0 | 0.67 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 1.02 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.14 Modify | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 0.01 Other | | 0.6029 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 32 Dangerous builds = 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 : 619003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619003 -8.1644657 -8.1644657 2.6066786 0.60506257 -0.8170375 8.0320108 -8.1644657 0 619100 -8.1645026 -8.1645026 -0.062854923 -0.089414596 0.060922785 -0.16007296 -8.1645026 0 619200 -8.1645026 -8.1645026 0.00098160381 0.018079296 -0.024531005 0.0093965202 -8.1645026 0 619300 -8.1645026 -8.1645026 0.0030349851 0.004224627 0.0103967 -0.0055163711 -8.1645026 0 619400 -8.1645026 -8.1645026 -0.0091288261 -0.013831196 -0.01449554 0.00094025815 -8.1645026 0 619500 -8.1645026 -8.1645026 0.00032452014 -0.0012923158 -0.0013349767 0.0036008529 -8.1645026 0 619557 -8.1645026 -8.1645026 4.0747607e-05 2.8487059e-06 1.4544013e-05 0.0001048501 -8.1645026 0 Loop time of 8.79376 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 = -8.16446568467 -8.16450263735 -8.16450263735 Force two-norm initial, final = 0.0222619 3.07673e-07 Force max component initial, final = 0.0216244 2.82284e-07 Final line search alpha, max atom move = 1 2.82284e-07 Iterations, force evaluations = 554 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3871 | 8.3871 | 8.3871 | 0.0 | 95.38 Neigh | 0.025578 | 0.025578 | 0.025578 | 0.0 | 0.29 Comm | 0.098231 | 0.098231 | 0.098231 | 0.0 | 1.12 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.01 Other | | 0.2815 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 619557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619557 -8.1590112 -8.1590112 10.875763 -1.3434959 0.47379611 33.49699 -8.1590112 0 619600 -8.1595569 -8.1595569 0.21421717 0.61892899 0.00082638015 0.022896145 -8.1595569 0 619700 -8.1595837 -8.1595837 -0.069649247 -0.0010032044 -0.56836292 0.36041839 -8.1595837 0 619800 -8.1595844 -8.1595844 0.045037487 0.086464207 0.055300733 -0.0066524778 -8.1595844 0 619900 -8.1595845 -8.1595845 0.017548028 0.043381155 -0.04372538 0.052988308 -8.1595845 0 620000 -8.1595845 -8.1595845 -0.024090556 -0.026930421 -0.029478086 -0.01586316 -8.1595845 0 620100 -8.1595845 -8.1595845 -0.020671557 -0.012888052 -0.012211391 -0.036915227 -8.1595845 0 620200 -8.1595845 -8.1595845 -0.00086942403 0.00069037494 0.0036644878 -0.0069631349 -8.1595845 0 620300 -8.1595845 -8.1595845 -0.00043686304 -7.4905014e-06 -0.0024838346 0.0011807359 -8.1595845 0 620400 -8.1595845 -8.1595845 0.0019741203 0.0025294247 0.00074583434 0.002647102 -8.1595845 0 620500 -8.1595845 -8.1595845 2.323029e-05 6.8740402e-05 7.1479779e-05 -7.0529311e-05 -8.1595845 0 620552 -8.1595845 -8.1595845 -9.9224232e-06 -9.4891963e-06 2.817339e-05 -4.8451464e-05 -8.1595845 0 Loop time of 15.7695 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 = -8.1590112174 -8.1595845343 -8.1595845343 Force two-norm initial, final = 0.0921825 1.74231e-07 Force max component initial, final = 0.090195 1.30461e-07 Final line search alpha, max atom move = 1 1.30461e-07 Iterations, force evaluations = 995 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.976 | 14.976 | 14.976 | 0.0 | 94.97 Neigh | 0.033305 | 0.033305 | 0.033305 | 0.0 | 0.21 Comm | 0.21218 | 0.21218 | 0.21218 | 0.0 | 1.35 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0021496 | 0.0021496 | 0.0021496 | 0.0 | 0.01 Other | | 0.5456 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 620552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620552 -8.1549947 -8.1549947 9.2624279 -1.4998189 0.4974917 28.789611 -8.1549947 0 620600 -8.1554067 -8.1554067 0.55271558 0.74343518 1.4609293 -0.54621774 -8.1554067 0 620700 -8.1554221 -8.1554221 -0.023657684 -0.049504116 -0.0093277127 -0.012141222 -8.1554221 0 620800 -8.1554222 -8.1554222 0.016365584 0.068690047 0.0094253061 -0.0290186 -8.1554222 0 620900 -8.1554222 -8.1554222 0.00077132936 0.0014060676 -0.0038763924 0.0047843129 -8.1554222 0 621000 -8.1554223 -8.1554223 0.00064979729 -0.0016448422 0.001616385 0.0019778491 -8.1554223 0 621100 -8.1554223 -8.1554223 -0.00010485911 0.00030390017 -1.5310208e-05 -0.0006031673 -8.1554223 0 621118 -8.1554223 -8.1554223 -7.6203366e-05 -7.5769729e-05 -5.0186512e-05 -0.00010265386 -8.1554223 0 Loop time of 9.02813 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15499472352 -8.15542225852 -8.15542225852 Force two-norm initial, final = 0.0792701 4.04631e-07 Force max component initial, final = 0.0775598 2.76552e-07 Final line search alpha, max atom move = 1 2.76552e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4156 | 8.4156 | 8.4156 | 0.0 | 93.22 Neigh | 0.11849 | 0.11849 | 0.11849 | 0.0 | 1.31 Comm | 0.17688 | 0.17688 | 0.17688 | 0.0 | 1.96 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.01 Other | | 0.3157 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 621118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621118 -8.1516973 -8.1516973 7.6662948 -1.4474903 0.4707316 23.975643 -8.1516973 0 621200 -8.1519961 -8.1519961 0.074603003 0.13650186 0.10192262 -0.01461547 -8.1519961 0 621300 -8.1519968 -8.1519968 0.09616515 0.14500225 0.14181935 0.0016738552 -8.1519968 0 621400 -8.1519971 -8.1519971 0.055456455 0.059490151 0.02813544 0.078743776 -8.1519971 0 621500 -8.1519976 -8.1519976 0.013300586 -0.011183406 0.028260144 0.022825019 -8.1519976 0 621600 -8.1519976 -8.1519976 -0.00085457677 -0.00092657913 -0.00091158628 -0.00072556489 -8.1519976 0 621673 -8.1519976 -8.1519976 -0.00025309028 -0.00024620606 -0.00024336991 -0.00026969487 -8.1519976 0 Loop time of 8.81551 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1516973414 -8.15199764237 -8.15199764237 Force two-norm initial, final = 0.0660454 1.36159e-06 Force max component initial, final = 0.0646204 7.26901e-07 Final line search alpha, max atom move = 1 7.26901e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2401 | 8.2401 | 8.2401 | 0.0 | 93.47 Neigh | 0.0053427 | 0.0053427 | 0.0053427 | 0.0 | 0.06 Comm | 0.098695 | 0.098695 | 0.098695 | 0.0 | 1.12 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.47 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 621673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621673 -8.1490787 -8.1490787 6.1234103 -1.2646772 0.41545231 19.219456 -8.1490787 0 621700 -8.1492543 -8.1492543 0.25124811 0.20117076 0.40636853 0.14620505 -8.1492543 0 621800 -8.1492729 -8.1492729 0.17009723 0.047933348 0.35898256 0.1033758 -8.1492729 0 621900 -8.1492736 -8.1492736 0.2294517 0.18485583 0.24580664 0.25769262 -8.1492736 0 622000 -8.149274 -8.149274 -0.0052339457 0.073755571 -0.051744852 -0.037712557 -8.149274 0 622100 -8.1492745 -8.1492745 -0.051266922 -0.086602592 -0.02565763 -0.041540543 -8.1492745 0 622200 -8.1492745 -8.1492745 0.00081145516 0.0042806947 0.0037234906 -0.0055698199 -8.1492745 0 622300 -8.1492745 -8.1492745 0.00050654078 0.00083780457 -0.00018789935 0.00086971713 -8.1492745 0 622400 -8.1492745 -8.1492745 0.00043233419 0.00060239612 0.00025485694 0.0004397495 -8.1492745 0 622500 -8.1492745 -8.1492745 -1.1560426e-05 3.322426e-05 -1.9611375e-05 -4.8294163e-05 -8.1492745 0 622505 -8.1492745 -8.1492745 7.4388282e-07 5.6845513e-06 -6.1042542e-06 2.6513514e-06 -8.1492745 0 Loop time of 13.205 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14907868925 -8.1492744673 -8.1492744673 Force two-norm initial, final = 0.0529631 2.87644e-08 Force max component initial, final = 0.0518217 1.64638e-08 Final line search alpha, max atom move = 1 1.64638e-08 Iterations, force evaluations = 832 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 94.38 Neigh | 0.048101 | 0.048101 | 0.048101 | 0.0 | 0.36 Comm | 0.19038 | 0.19038 | 0.19038 | 0.0 | 1.44 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022225 | 0.022225 | 0.022225 | 0.0 | 0.17 Other | | 0.4812 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 11 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 : 622505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622505 -8.147095 -8.147095 4.583748 -1.109801 0.3225291 14.538516 -8.147095 0 622600 -8.1472088 -8.1472088 -0.23312862 -0.6463526 0.12643038 -0.17946363 -8.1472088 0 622700 -8.1472093 -8.1472093 -0.013388793 -0.026102641 0.025307112 -0.039370849 -8.1472093 0 622800 -8.1472094 -8.1472094 -0.0037524809 -0.002744752 -0.00030321037 -0.0082094803 -8.1472094 0 622900 -8.1472094 -8.1472094 3.394814e-05 -0.00024912226 0.0054328833 -0.0050819166 -8.1472094 0 623000 -8.1472094 -8.1472094 -0.0019858719 -0.00031403317 -0.0020680179 -0.0035755646 -8.1472094 0 623100 -8.1472094 -8.1472094 -4.9848951e-05 -7.1732363e-05 -0.00014825939 7.0444901e-05 -8.1472094 0 623200 -8.1472094 -8.1472094 2.2540688e-06 -1.259399e-06 1.8130331e-06 6.2085721e-06 -8.1472094 0 623221 -8.1472094 -8.1472094 -5.1511338e-10 8.1455478e-09 -7.7021992e-10 -8.920668e-09 -8.1472094 0 Loop time of 11.3056 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14709501152 -8.14720939754 -8.14720939754 Force two-norm initial, final = 0.0400983 9.06856e-10 Force max component initial, final = 0.0392131 2.32363e-10 Final line search alpha, max atom move = 0.5 1.16182e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 93.29 Neigh | 0.02584 | 0.02584 | 0.02584 | 0.0 | 0.23 Comm | 0.18579 | 0.18579 | 0.18579 | 0.0 | 1.64 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.5452 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 623221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623221 -8.1457135 -8.1457135 3.1843699 -0.81978972 0.24588772 10.127012 -8.1457135 0 623300 -8.1457685 -8.1457685 -0.060542907 -0.11808034 -0.0072237684 -0.056324616 -8.1457685 0 623400 -8.1457697 -8.1457697 -0.033742065 -0.048026641 -0.034748597 -0.018450958 -8.1457697 0 623500 -8.14577 -8.14577 -0.011207324 -0.0036391016 0.020474987 -0.050457857 -8.14577 0 623597 -8.14577 -8.14577 -5.9184294e-05 -7.0758809e-05 -0.00039258079 0.00028578672 -8.14577 0 Loop time of 5.94974 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 = -8.1457135445 -8.1457700117 -8.1457700117 Force two-norm initial, final = 0.0279432 2.76251e-06 Force max component initial, final = 0.0273213 1.0593e-06 Final line search alpha, max atom move = 1 1.0593e-06 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7099 | 5.7099 | 5.7099 | 0.0 | 95.97 Neigh | 0.044777 | 0.044777 | 0.044777 | 0.0 | 0.75 Comm | 0.054653 | 0.054653 | 0.054653 | 0.0 | 0.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.01 Other | | 0.1395 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 623597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623597 -8.1449068 -8.1449068 1.839102 -0.50791514 0.17207592 5.8531454 -8.1449068 0 623600 -8.1449082 -8.1449082 1.4754675 0.84151412 0.61310877 2.9717798 -8.1449082 0 623700 -8.144926 -8.144926 -0.027363107 -0.050115455 0.013105774 -0.045079639 -8.144926 0 623800 -8.1449261 -8.1449261 -0.042140722 -0.09597697 0.0074706133 -0.037915808 -8.1449261 0 623900 -8.1449261 -8.1449261 -0.0020877744 -0.0049787695 -0.00069614273 -0.00058841108 -8.1449261 0 624000 -8.1449261 -8.1449261 -0.0018276815 -0.0073846446 0.0029325369 -0.0010309368 -8.1449261 0 624100 -8.1449261 -8.1449261 -2.2522461e-05 8.4434148e-05 -0.0002469819 9.4980374e-05 -8.1449261 0 624200 -8.1449261 -8.1449261 0.00018549418 -0.00035473772 0.0011175018 -0.00020628158 -8.1449261 0 624300 -8.1449261 -8.1449261 -0.00018488236 -9.4239924e-05 -0.00021502233 -0.00024538484 -8.1449261 0 624309 -8.1449261 -8.1449261 7.5306321e-07 9.9586803e-07 5.37026e-07 7.2629558e-07 -8.1449261 0 Loop time of 11.2356 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14490678827 -8.14492614832 -8.14492614832 Force two-norm initial, final = 0.0161645 1.66891e-07 Force max component initial, final = 0.0157938 3.29988e-08 Final line search alpha, max atom move = 0.5 1.64994e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 94.99 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 0.22 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.96 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.429 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 624309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624309 -8.1446596 -8.1446596 0.59797086 -0.13713812 0.10219263 1.8288581 -8.1446596 0 624400 -8.1446615 -8.1446615 -0.0078252338 0.0088250685 -0.0410223 0.0087215299 -8.1446615 0 624500 -8.1446615 -8.1446615 -0.00093754992 0.0045508614 -0.018242567 0.010879056 -8.1446615 0 624600 -8.1446615 -8.1446615 -0.0016017447 -0.0055338641 -0.0016861726 0.0024148026 -8.1446615 0 624700 -8.1446615 -8.1446615 0.00044702701 -0.0022277825 0.007177682 -0.0036088185 -8.1446615 0 624800 -8.1446615 -8.1446615 1.3377119e-05 9.3676176e-05 -2.3655131e-05 -2.9889688e-05 -8.1446615 0 624900 -8.1446615 -8.1446615 -1.2743806e-05 -1.3298894e-05 -1.8452501e-05 -6.4800231e-06 -8.1446615 0 625000 -8.1446615 -8.1446615 5.0343369e-07 1.9071287e-07 8.5545093e-07 4.6413726e-07 -8.1446615 0 625100 -8.1446615 -8.1446615 9.2498697e-09 7.3290129e-09 -1.8046764e-09 2.2225273e-08 -8.1446615 0 625200 -8.1446615 -8.1446615 -1.2725676e-09 -1.4990283e-09 -1.2803662e-09 -1.0383082e-09 -8.1446615 0 625246 -8.1446615 -8.1446615 -1.5164801e-13 6.5002399e-11 2.4571206e-11 -9.0028549e-11 -8.1446615 0 Loop time of 14.7458 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 = -8.14465955177 -8.14466147734 -8.14466147734 Force two-norm initial, final = 0.00505154 4.18939e-13 Force max component initial, final = 0.0049354 2.42954e-13 Final line search alpha, max atom move = 1 2.42954e-13 Iterations, force evaluations = 937 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16847 | 0.16847 | 0.16847 | 0.0 | 1.14 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.15 Other | | 0.6936 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625246 -8.1449684 -8.1449684 -0.69023127 0.076190657 -0.028390886 -2.1184936 -8.1449684 0 625300 -8.1449709 -8.1449709 -0.025220781 -0.052006338 0.0080758015 -0.031731808 -8.1449709 0 625400 -8.144971 -8.144971 0.0002426324 3.4773253e-05 0.00075359166 -6.0467713e-05 -8.144971 0 625500 -8.144971 -8.144971 -0.002022466 -0.0029121887 -0.0010624617 -0.0020927475 -8.144971 0 625600 -8.144971 -8.144971 -6.4554551e-08 3.1906708e-07 -8.1495344e-08 -4.3123539e-07 -8.144971 0 625601 -8.144971 -8.144971 -6.4554551e-08 3.1906708e-07 -8.1495344e-08 -4.3123539e-07 -8.144971 0 Loop time of 5.5856 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 = -8.14496837289 -8.14497101095 -8.14497101095 Force two-norm initial, final = 0.00583165 1.07599e-07 Force max component initial, final = 0.00571721 2.24109e-08 Final line search alpha, max atom move = 0.5 1.12055e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4137 | 5.4137 | 5.4137 | 0.0 | 96.92 Neigh | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.02 Comm | 0.074021 | 0.074021 | 0.074021 | 0.0 | 1.33 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.01 Other | | 0.09569 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 625601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625601 -8.1458404 -8.1458404 -1.8956241 0.41155464 -0.1145836 -5.9838432 -8.1458404 0 625700 -8.1458616 -8.1458616 -0.019276579 0.0034743845 -0.031598492 -0.029705628 -8.1458616 0 625800 -8.1458616 -8.1458616 0.0082024621 -0.00027609012 0.030185172 -0.005301695 -8.1458616 0 625900 -8.1458617 -8.1458617 -2.8636527e-05 -0.00019749899 -0.00053868467 0.00065027408 -8.1458617 0 625956 -8.1458617 -8.1458617 -2.3669166e-08 1.2221946e-06 -9.4266977e-07 -3.5053233e-07 -8.1458617 0 Loop time of 5.64894 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14584036575 -8.1458616509 -8.1458616509 Force two-norm initial, final = 0.0164957 8.99582e-08 Force max component initial, final = 0.016148 1.93721e-08 Final line search alpha, max atom move = 0.5 9.68604e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2471 | 5.2471 | 5.2471 | 0.0 | 92.89 Neigh | 0.017724 | 0.017724 | 0.017724 | 0.0 | 0.31 Comm | 0.070365 | 0.070365 | 0.070365 | 0.0 | 1.25 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.01 Other | | 0.3129 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 625956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625956 -8.1472958 -8.1472958 -3.096746 0.7036594 -0.1948244 -9.7990729 -8.1472958 0 626000 -8.1473513 -8.1473513 -0.60494711 -1.3289134 -1.1691828 0.68325482 -8.1473513 0 626100 -8.147353 -8.147353 0.12481573 0.1052431 0.35502368 -0.085819593 -8.147353 0 626200 -8.1473534 -8.1473534 -0.0084659751 0.045249819 -0.17317659 0.10252884 -8.1473534 0 626300 -8.1473536 -8.1473536 -0.027760967 -0.00086542773 -0.0087613473 -0.073656125 -8.1473536 0 626400 -8.1473538 -8.1473538 -0.0026796401 -0.0018869494 -0.0029601351 -0.0031918358 -8.1473538 0 626500 -8.1473538 -8.1473538 -0.00056080815 0.00020067537 -0.0035075506 0.0016244508 -8.1473538 0 626600 -8.1473538 -8.1473538 0.00040264052 8.6141613e-05 0.00041437061 0.00070740934 -8.1473538 0 626665 -8.1473538 -8.1473538 8.6419336e-08 -5.9588332e-06 -4.5837409e-06 1.0801832e-05 -8.1473538 0 Loop time of 11.2725 on 1 procs for 709 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 = -8.14729581892 -8.14735376958 -8.14735376958 Force two-norm initial, final = 0.0270157 4.16462e-08 Force max component initial, final = 0.0264409 2.91464e-08 Final line search alpha, max atom move = 0.5 1.45732e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 94.57 Neigh | 0.025792 | 0.025792 | 0.025792 | 0.0 | 0.23 Comm | 0.16968 | 0.16968 | 0.16968 | 0.0 | 1.51 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.01 Other | | 0.4147 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 626665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626665 -8.1493618 -8.1493618 -4.2794907 0.93180129 -0.26158322 -13.50869 -8.1493618 0 626700 -8.1494612 -8.1494612 0.78596802 0.70483017 1.6485851 0.004488775 -8.1494612 0 626800 -8.1494692 -8.1494692 0.099929494 0.22484463 0.48353467 -0.40859082 -8.1494692 0 626900 -8.1494726 -8.1494726 0.069691788 -0.17703474 0.088613608 0.2974965 -8.1494726 0 627000 -8.1494735 -8.1494735 0.15130912 0.34590017 0.12883251 -0.020805328 -8.1494735 0 627100 -8.1494743 -8.1494743 0.046520866 -0.014333668 0.071819179 0.082077086 -8.1494743 0 627200 -8.1494744 -8.1494744 0.029345418 0.016684521 0.047724192 0.023627542 -8.1494744 0 627300 -8.1494744 -8.1494744 0.004074705 0.0020743376 0.012603682 -0.0024539042 -8.1494744 0 627400 -8.1494744 -8.1494744 0.0006790516 0.001813426 0.0024186881 -0.0021949593 -8.1494744 0 627500 -8.1494744 -8.1494744 0.00067079586 0.0015140347 0.00019994268 0.00029841017 -8.1494744 0 627600 -8.1494744 -8.1494744 0.002554969 0.0038311427 0.0014791758 0.0023545884 -8.1494744 0 627700 -8.1494744 -8.1494744 0.00010355773 0.00011754536 0.00012179874 7.1329107e-05 -8.1494744 0 627720 -8.1494744 -8.1494744 -3.3516452e-07 -1.7282989e-06 1.3328433e-06 -6.1003797e-07 -8.1494744 0 Loop time of 16.7385 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14936179735 -8.14947435745 -8.14947435745 Force two-norm initial, final = 0.0372383 1.70541e-08 Force max component initial, final = 0.0364438 4.66134e-09 Final line search alpha, max atom move = 0.5 2.33067e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 94.14 Neigh | 0.042152 | 0.042152 | 0.042152 | 0.0 | 0.25 Comm | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.97 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0022674 | 0.0022674 | 0.0022674 | 0.0 | 0.01 Other | | 0.7747 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 627720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627720 -8.1520684 -8.1520684 -5.4758838 1.077219 -0.3235759 -17.181295 -8.1520684 0 627800 -8.1522497 -8.1522497 -0.037433313 -0.073049069 -0.16095802 0.12170715 -8.1522497 0 627900 -8.1522517 -8.1522517 -0.090413349 -0.096092994 -0.14476147 -0.030385583 -8.1522517 0 628000 -8.1522526 -8.1522526 0.14068653 0.0020764146 0.075484514 0.34449866 -8.1522526 0 628100 -8.1522541 -8.1522541 0.051744442 -0.072519183 0.1307855 0.096967004 -8.1522541 0 628200 -8.1522543 -8.1522543 0.0012460419 0.0049191341 -0.0024390246 0.0012580162 -8.1522543 0 628300 -8.1522543 -8.1522543 9.3964636e-05 0.00010582241 0.0013346577 -0.0011585862 -8.1522543 0 628400 -8.1522543 -8.1522543 -6.4390518e-07 -4.8615102e-06 4.3763828e-06 -1.4465881e-06 -8.1522543 0 628424 -8.1522543 -8.1522543 -1.6345504e-07 -6.5832865e-07 4.5842074e-07 -2.9045721e-07 -8.1522543 0 Loop time of 11.1742 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15206842536 -8.1522543288 -8.1522543288 Force two-norm initial, final = 0.0473445 5.40214e-09 Force max component initial, final = 0.0463398 1.77496e-09 Final line search alpha, max atom move = 0.5 8.87481e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 92.45 Neigh | 0.027177 | 0.027177 | 0.027177 | 0.0 | 0.24 Comm | 0.18138 | 0.18138 | 0.18138 | 0.0 | 1.62 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.01 Other | | 0.6335 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 628424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628424 -8.155453 -8.155453 -6.6495179 1.1920713 -0.35854669 -20.782078 -8.155453 0 628500 -8.1557274 -8.1557274 -1.1108422 0.6653369 -0.44837117 -3.5494924 -8.1557274 0 628600 -8.1557306 -8.1557306 0.01321303 0.0095183226 0.0031770804 0.026943687 -8.1557306 0 628700 -8.1557306 -8.1557306 0.0075353004 0.005050086 0.0033888358 0.014166979 -8.1557306 0 628800 -8.1557306 -8.1557306 0.00036636474 0.00040306211 0.00040994435 0.00028608774 -8.1557306 0 628900 -8.1557306 -8.1557306 2.804996e-06 1.9847859e-06 -8.0306646e-07 7.2332685e-06 -8.1557306 0 628915 -8.1557306 -8.1557306 -1.6648814e-07 -1.0479211e-07 2.0857851e-07 -6.0325082e-07 -8.1557306 0 Loop time of 7.82214 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15545301266 -8.15573061097 -8.15573061097 Force two-norm initial, final = 0.0572483 3.61986e-09 Force max component initial, final = 0.0560332 1.62649e-09 Final line search alpha, max atom move = 1 1.62649e-09 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6563 | 7.6563 | 7.6563 | 0.0 | 97.88 Neigh | 0.031162 | 0.031162 | 0.031162 | 0.0 | 0.40 Comm | 0.038952 | 0.038952 | 0.038952 | 0.0 | 0.50 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.09456 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 628915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628915 -8.1595505 -8.1595505 -7.8442512 1.1736954 -0.38856317 -24.317886 -8.1595505 0 629000 -8.1599369 -8.1599369 0.12832837 -0.078647 0.19055191 0.27308021 -8.1599369 0 629100 -8.1599375 -8.1599375 -0.049547999 0.14286424 -0.11535662 -0.17615162 -8.1599375 0 629200 -8.1599378 -8.1599378 -0.11598643 -0.090619159 -0.14043694 -0.1169032 -8.1599378 0 629300 -8.1599381 -8.1599381 0.01998524 0.023031023 0.030057298 0.0068673988 -8.1599381 0 629400 -8.1599381 -8.1599381 -0.006324007 -0.001043985 -0.0033597144 -0.014568322 -8.1599381 0 629500 -8.1599381 -8.1599381 -0.00066790195 -0.0033512725 -0.0022576946 0.0036052613 -8.1599381 0 629526 -8.1599381 -8.1599381 0.00013516499 2.3540149e-05 -7.6238008e-05 0.00045819283 -8.1599381 0 Loop time of 9.7299 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 = -8.15955047743 -8.15993814823 -8.15993814823 Force two-norm initial, final = 0.0669531 1.28195e-06 Force max component initial, final = 0.0655407 1.2349e-06 Final line search alpha, max atom move = 1 1.2349e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4455 | 8.4455 | 8.4455 | 0.0 | 86.80 Neigh | 0.093441 | 0.093441 | 0.093441 | 0.0 | 0.96 Comm | 0.23895 | 0.23895 | 0.23895 | 0.0 | 2.46 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.017617 | 0.017617 | 0.017617 | 0.0 | 0.18 Other | | 0.9342 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 24 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 : 629526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629526 -8.1643863 -8.1643863 -9.0014399 1.0014411 -0.3752656 -27.630495 -8.1643863 0 629600 -8.1648892 -8.1648892 -0.20982299 -2.1486601 0.57991837 0.93927281 -8.1648892 0 629700 -8.1648961 -8.1648961 -0.1167016 -0.14460016 -0.051935463 -0.15356919 -8.1648961 0 629800 -8.1648962 -8.1648962 -0.093575066 -0.075408419 -0.12796238 -0.0773544 -8.1648962 0 629900 -8.1648963 -8.1648963 -0.0058715216 0.078367763 0.019345547 -0.11532787 -8.1648963 0 630000 -8.1648963 -8.1648963 0.0024505087 0.0038068845 0.0043173038 -0.00077266226 -8.1648963 0 630100 -8.1648963 -8.1648963 0.00039946493 0.00030388186 0.00030190623 0.00059260669 -8.1648963 0 630200 -8.1648963 -8.1648963 1.7476279e-05 -1.1473659e-05 3.4449902e-05 2.9452594e-05 -8.1648963 0 630240 -8.1648963 -8.1648963 -1.3540191e-06 1.2027998e-06 -3.9779844e-06 -1.2868728e-06 -8.1648963 0 Loop time of 11.4128 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 = -8.1643862633 -8.16489628444 -8.16489628444 Force two-norm initial, final = 0.0760323 1.25687e-08 Force max component initial, final = 0.0744344 1.07114e-08 Final line search alpha, max atom move = 1 1.07114e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.801 | 10.801 | 10.801 | 0.0 | 94.64 Neigh | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.99 Comm | 0.047401 | 0.047401 | 0.047401 | 0.0 | 0.42 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.4491 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630240 -8.1699423 -8.1699423 -10.03043 0.63608636 -0.26975771 -30.457619 -8.1699423 0 630300 -8.1705507 -8.1705507 0.080010921 0.26256181 0.23764396 -0.26017301 -8.1705507 0 630400 -8.1705741 -8.1705741 0.15222308 0.16922872 0.050890957 0.23654957 -8.1705741 0 630500 -8.1705744 -8.1705744 -0.07494674 -0.058911635 -0.114699 -0.051229587 -8.1705744 0 630600 -8.1705745 -8.1705745 -0.038682114 -0.055403514 -0.028759716 -0.031883114 -8.1705745 0 630700 -8.1705746 -8.1705746 -0.01051912 -0.068450628 0.058066005 -0.021172737 -8.1705746 0 630800 -8.1705746 -8.1705746 0.00073968897 -0.014356942 0.00067751927 0.015898489 -8.1705746 0 630900 -8.1705746 -8.1705746 -0.0034379161 0.0050058777 -0.010469236 -0.0048503898 -8.1705746 0 631000 -8.1705746 -8.1705746 0.00076145391 0.0010825978 0.00095925028 0.00024251366 -8.1705746 0 631100 -8.1705746 -8.1705746 9.9291711e-05 8.6279837e-05 1.9264864e-05 0.00019233043 -8.1705746 0 631194 -8.1705746 -8.1705746 -1.2515455e-06 -1.4308321e-06 -2.9264205e-06 6.02616e-07 -8.1705746 0 Loop time of 15.2021 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 = -8.16994228206 -8.17057459308 -8.17057459308 Force two-norm initial, final = 0.0837764 8.94898e-09 Force max component initial, final = 0.0820078 7.87551e-09 Final line search alpha, max atom move = 1 7.87551e-09 Iterations, force evaluations = 954 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.191 | 14.191 | 14.191 | 0.0 | 93.35 Neigh | 0.12523 | 0.12523 | 0.12523 | 0.0 | 0.82 Comm | 0.27304 | 0.27304 | 0.27304 | 0.0 | 1.80 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.042765 | 0.042765 | 0.042765 | 0.0 | 0.28 Other | | 0.5695 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 631194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631194 -8.1761197 -8.1761197 -10.832444 0.00046094873 -0.038425366 -32.459368 -8.1761197 0 631200 -8.1766017 -8.1766017 1.5391198 3.5076704 3.470329 -2.36064 -8.1766017 0 631300 -8.1768474 -8.1768474 -0.1500631 -0.17105468 -0.3696443 0.090509696 -8.1768474 0 631400 -8.1768514 -8.1768514 -0.037716724 0.00031856569 -0.10037203 -0.013096712 -8.1768514 0 631500 -8.1768515 -8.1768515 -0.0011009373 0.02504061 -0.05876388 0.030420458 -8.1768515 0 631600 -8.1768516 -8.1768516 0.029449088 0.088490755 0.024635523 -0.024779015 -8.1768516 0 631700 -8.1768516 -8.1768516 0.0011895187 -0.0029493206 0.0016739592 0.0048439174 -8.1768516 0 631800 -8.1768516 -8.1768516 -0.00019656425 -0.00014791373 -0.00023915262 -0.0002026264 -8.1768516 0 631899 -8.1768516 -8.1768516 1.6301987e-07 -1.0898495e-06 -4.5503324e-07 2.0339424e-06 -8.1768516 0 Loop time of 11.2628 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17611970882 -8.17685160805 -8.17685160805 Force two-norm initial, final = 0.0892682 7.09622e-09 Force max component initial, final = 0.0873483 5.4736e-09 Final line search alpha, max atom move = 0.5 2.7368e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.202 | 10.202 | 10.202 | 0.0 | 90.58 Neigh | 0.094548 | 0.094548 | 0.094548 | 0.0 | 0.84 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 1.22 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.8273 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 631899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631899 -8.1826762 -8.1826762 -11.231059 -1.037751 0.39399173 -33.049418 -8.1826762 0 631900 -8.1827052 -8.1827052 4.5278364 6.964357 7.3135771 -0.69442489 -8.1827052 0 632000 -8.1834441 -8.1834441 -0.15551502 0.36037453 -0.60301361 -0.22390599 -8.1834441 0 632100 -8.1834458 -8.1834458 -0.053739726 -0.19670713 -0.05920148 0.094689432 -8.1834458 0 632200 -8.1834463 -8.1834463 -0.065593961 -0.11458109 -0.032974814 -0.049225982 -8.1834463 0 632300 -8.1834472 -8.1834472 0.0019472277 0.041290013 -0.041633492 0.0061851619 -8.1834472 0 632400 -8.1834472 -8.1834472 -0.0042186664 -0.0021956298 -0.0045070088 -0.0059533606 -8.1834472 0 632500 -8.1834472 -8.1834472 -0.00020994026 -0.0016138362 0.0007939288 0.00019008658 -8.1834472 0 632600 -8.1834472 -8.1834472 1.9780966e-05 3.9128856e-05 5.9161052e-07 1.9622431e-05 -8.1834472 0 632700 -8.1834472 -8.1834472 -5.6300074e-06 -5.9816053e-06 -6.3691218e-06 -4.5392951e-06 -8.1834472 0 632800 -8.1834472 -8.1834472 1.3406789e-07 2.8900883e-07 2.285182e-07 -1.1532335e-07 -8.1834472 0 632900 -8.1834472 -8.1834472 -3.5099028e-08 -9.4221465e-08 -4.056465e-07 3.9457088e-07 -8.1834472 0 633000 -8.1834472 -8.1834472 1.569539e-09 9.3572959e-10 3.7007477e-09 7.2139601e-11 -8.1834472 0 633038 -8.1834472 -8.1834472 6.2935886e-10 1.4934672e-09 6.0272683e-10 -2.0811747e-10 -8.1834472 0 Loop time of 18.1676 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1826762089 -8.18344719858 -8.18344719858 Force two-norm initial, final = 0.0909526 5.61837e-12 Force max component initial, final = 0.0888838 4.01374e-12 Final line search alpha, max atom move = 1 4.01374e-12 Iterations, force evaluations = 1139 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.074 | 17.074 | 17.074 | 0.0 | 93.98 Neigh | 0.095256 | 0.095256 | 0.095256 | 0.0 | 0.52 Comm | 0.18633 | 0.18633 | 0.18633 | 0.0 | 1.03 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.022836 | 0.022836 | 0.022836 | 0.0 | 0.13 Other | | 0.7884 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 26 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 : 633038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633038 -8.1891513 -8.1891513 -10.826819 -2.2595061 1.1249168 -31.345867 -8.1891513 0 633100 -8.1898376 -8.1898376 -0.20250046 0.091220784 0.80947432 -1.5081965 -8.1898376 0 633200 -8.1898486 -8.1898486 -0.025860135 0.11014746 -0.13499161 -0.052736252 -8.1898486 0 633300 -8.1898498 -8.1898498 0.046775885 0.18333775 0.16449537 -0.20750546 -8.1898498 0 633400 -8.1898507 -8.1898507 -0.12094048 -0.08870175 -0.15128101 -0.12283868 -8.1898507 0 633500 -8.1898515 -8.1898515 0.0049908436 0.0087719235 0.005315038 0.00088556921 -8.1898515 0 633600 -8.1898515 -8.1898515 -0.0015847885 -0.00041243342 -8.6447252e-05 -0.0042554849 -8.1898515 0 633670 -8.1898515 -8.1898515 -7.3013599e-05 -0.0002271143 -0.00025452947 0.00026260297 -8.1898515 0 Loop time of 10.1217 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18915130628 -8.18985149817 -8.18985149817 Force two-norm initial, final = 0.0865019 1.16923e-06 Force max component initial, final = 0.0842531 7.05903e-07 Final line search alpha, max atom move = 1 7.05903e-07 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5375 | 9.5375 | 9.5375 | 0.0 | 94.23 Neigh | 0.096229 | 0.096229 | 0.096229 | 0.0 | 0.95 Comm | 0.1632 | 0.1632 | 0.1632 | 0.0 | 1.61 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.3233 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633670 -8.1948157 -8.1948157 -9.2856751 -3.6641212 2.2381867 -26.431091 -8.1948157 0 633700 -8.1952664 -8.1952664 1.3733822 2.8981576 0.20469618 1.0172928 -8.1952664 0 633800 -8.1953116 -8.1953116 0.025616889 -0.081924083 -0.0034605872 0.16223534 -8.1953116 0 633900 -8.1953126 -8.1953126 0.02245534 0.042342118 0.040937421 -0.015913519 -8.1953126 0 634000 -8.1953127 -8.1953127 0.015427111 0.11599754 -0.010957328 -0.058758874 -8.1953127 0 634100 -8.1953127 -8.1953127 -0.001289345 0.0019927725 0.0012286795 -0.007089487 -8.1953127 0 634200 -8.1953127 -8.1953127 0.0051153796 -0.0011555955 0.013612596 0.0028891388 -8.1953127 0 634300 -8.1953127 -8.1953127 0.0034782036 0.006147532 0.0028061965 0.0014808824 -8.1953127 0 634400 -8.1953127 -8.1953127 3.70812e-05 -0.00025169574 6.525056e-05 0.00029768878 -8.1953127 0 Loop time of 11.7024 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 = -8.19481568634 -8.19531267775 -8.19531267775 Force two-norm initial, final = 0.0736434 2.08443e-06 Force max component initial, final = 0.071005 7.99795e-07 Final line search alpha, max atom move = 1 7.99795e-07 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 93.08 Neigh | 0.073163 | 0.073163 | 0.073163 | 0.0 | 0.63 Comm | 0.2035 | 0.2035 | 0.2035 | 0.0 | 1.74 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.19 Other | | 0.5108 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 634400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634400 -8.1987705 -8.1987705 -6.3815377 -5.0148627 3.7133327 -17.843083 -8.1987705 0 634500 -8.1989929 -8.1989929 0.030474399 0.20696714 -0.046211214 -0.069332728 -8.1989929 0 634600 -8.1989939 -8.1989939 -0.00037880019 0.013925894 -0.03619317 0.021130875 -8.1989939 0 634700 -8.1989939 -8.1989939 -0.0038645878 0.021518304 0.0034698364 -0.036581904 -8.1989939 0 634800 -8.1989939 -8.1989939 0.0055993549 0.0095930496 -0.0006902887 0.0078953037 -8.1989939 0 634900 -8.1989939 -8.1989939 0.0015564454 -0.00015108845 0.0041499587 0.00067046602 -8.1989939 0 635000 -8.1989939 -8.1989939 0.00011116788 0.00028078156 -0.00013041665 0.00018313874 -8.1989939 0 635020 -8.1989939 -8.1989939 0.00011857251 0.00026602328 -0.00014761145 0.00023730571 -8.1989939 0 Loop time of 9.90035 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 = -8.19877048589 -8.19899390927 -8.19899390927 Force two-norm initial, final = 0.0518994 1.04187e-06 Force max component initial, final = 0.0479135 7.14176e-07 Final line search alpha, max atom move = 1 7.14176e-07 Iterations, force evaluations = 620 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4753 | 9.4753 | 9.4753 | 0.0 | 95.71 Neigh | 0.04609 | 0.04609 | 0.04609 | 0.0 | 0.47 Comm | 0.076316 | 0.076316 | 0.076316 | 0.0 | 0.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.01 Other | | 0.3011 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 635020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635020 -8.2003162 -8.2003162 -2.5017883 -6.1232412 5.2386613 -6.620785 -8.2003162 0 635100 -8.2003479 -8.2003479 -0.0051246808 -0.015528117 -0.21517615 0.21533023 -8.2003479 0 635200 -8.200348 -8.200348 -0.00027586234 0.0077977602 -0.00099493855 -0.0076304087 -8.200348 0 635300 -8.200348 -8.200348 0.00055228343 -5.9944904e-05 -0.0013816933 0.0030984885 -8.200348 0 635375 -8.200348 -8.200348 -3.8452219e-08 1.8159264e-06 -9.2755383e-07 -1.0037293e-06 -8.200348 0 Loop time of 5.68247 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 = -8.2003161876 -8.20034803884 -8.20034803884 Force two-norm initial, final = 0.0282908 1.05728e-07 Force max component initial, final = 0.0177737 2.11787e-08 Final line search alpha, max atom move = 0.5 1.05894e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4294 | 5.4294 | 5.4294 | 0.0 | 95.55 Neigh | 0.024399 | 0.024399 | 0.024399 | 0.0 | 0.43 Comm | 0.033537 | 0.033537 | 0.033537 | 0.0 | 0.59 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.01 Other | | 0.1943 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 635375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635375 -8.1994297 -8.1994297 1.5650076 -6.6295903 6.4876931 4.8369199 -8.1994297 0 635400 -8.1994472 -8.1994472 0.21369075 0.05594985 0.39805293 0.18706946 -8.1994472 0 635500 -8.1994479 -8.1994479 0.072821267 0.087481927 0.10227058 0.028711298 -8.1994479 0 635600 -8.199448 -8.199448 -0.027978412 -0.040545631 -0.048553334 0.0051637283 -8.199448 0 635700 -8.199448 -8.199448 0.0066170689 0.025451011 0.030895611 -0.036495415 -8.199448 0 635800 -8.1994482 -8.1994482 0.024739137 -0.0015234572 0.060137492 0.015603375 -8.1994482 0 635900 -8.1994482 -8.1994482 -0.00065576668 0.0020116824 -0.0025911501 -0.0013878323 -8.1994482 0 636000 -8.1994482 -8.1994482 -0.00058356689 -0.00068725949 -0.00055411226 -0.00050932891 -8.1994482 0 636081 -8.1994482 -8.1994482 -7.2721953e-10 -8.5980234e-08 -3.661401e-08 1.2041259e-07 -8.1994482 0 Loop time of 11.2221 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19942970424 -8.19944816057 -8.19944816057 Force two-norm initial, final = 0.0282349 5.65991e-09 Force max component initial, final = 0.0177955 1.40908e-09 Final line search alpha, max atom move = 0.5 7.04538e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.756 | 10.756 | 10.756 | 0.0 | 95.85 Neigh | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.01 Comm | 0.066776 | 0.066776 | 0.066776 | 0.0 | 0.60 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.01 Other | | 0.3958 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 636081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636081 -8.196789 -8.196789 4.7730848 -6.4967744 7.0693685 13.74666 -8.196789 0 636100 -8.196889 -8.196889 0.31151535 0.68638314 0.51424376 -0.26608084 -8.196889 0 636200 -8.1969083 -8.1969083 0.0057255102 -0.0032171702 0.00094565656 0.019448044 -8.1969083 0 636300 -8.1969083 -8.1969083 0.014714368 0.015398174 0.036092786 -0.0073478569 -8.1969083 0 636400 -8.1969083 -8.1969083 -4.6204624e-06 -1.850037e-05 -5.324359e-05 5.7882573e-05 -8.1969083 0 636442 -8.1969083 -8.1969083 2.3658032e-06 3.8204458e-06 2.0814186e-06 1.1955452e-06 -8.1969083 0 Loop time of 5.7743 on 1 procs for 361 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 = -8.19678902055 -8.19690833254 -8.19690833254 Force two-norm initial, final = 0.0457839 1.46569e-07 Force max component initial, final = 0.0369018 2.81521e-08 Final line search alpha, max atom move = 0.5 1.40761e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4983 | 5.4983 | 5.4983 | 0.0 | 95.22 Neigh | 0.025681 | 0.025681 | 0.025681 | 0.0 | 0.44 Comm | 0.091123 | 0.091123 | 0.091123 | 0.0 | 1.58 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.01 Other | | 0.1583 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 636442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636442 -8.1933118 -8.1933118 6.5704866 -5.9016932 6.9181303 18.695023 -8.1933118 0 636500 -8.1935185 -8.1935185 0.22321371 0.10299928 0.414077 0.15256483 -8.1935185 0 636600 -8.1935223 -8.1935223 0.0021429341 0.0065009861 -0.001496812 0.0014246284 -8.1935223 0 636700 -8.1935224 -8.1935224 -0.00042853241 -0.0032988332 0.0025695921 -0.00055635616 -8.1935224 0 636751 -8.1935224 -8.1935224 0.00011789425 0.00016644816 7.3416363e-05 0.00011381821 -8.1935224 0 Loop time of 4.95264 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 = -8.19331181105 -8.19352236695 -8.19352236695 Force two-norm initial, final = 0.0569571 7.40908e-07 Force max component initial, final = 0.0501947 4.471e-07 Final line search alpha, max atom move = 1 4.471e-07 Iterations, force evaluations = 309 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7606 | 4.7606 | 4.7606 | 0.0 | 96.12 Neigh | 0.043445 | 0.043445 | 0.043445 | 0.0 | 0.88 Comm | 0.03219 | 0.03219 | 0.03219 | 0.0 | 0.65 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.01 Other | | 0.1157 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 636751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636751 -8.1897164 -8.1897164 7.0943687 -5.0284421 6.2429927 20.068556 -8.1897164 0 636800 -8.1899418 -8.1899418 0.070389939 0.059035753 0.058589398 0.093544664 -8.1899418 0 636900 -8.1899529 -8.1899529 -0.0014444211 -0.026953859 -0.010499891 0.033120487 -8.1899529 0 637000 -8.189953 -8.189953 -0.051187012 -0.06410644 -0.02661473 -0.062839867 -8.189953 0 637100 -8.1899531 -8.1899531 0.014455919 0.03972064 0.036747323 -0.033100205 -8.1899531 0 637200 -8.1899531 -8.1899531 -0.00037673924 -0.0026268497 0.00037330926 0.0011233227 -8.1899531 0 637300 -8.1899531 -8.1899531 -1.071621e-05 -1.3644115e-05 -2.2018031e-05 3.5135164e-06 -8.1899531 0 637400 -8.1899531 -8.1899531 -4.5996591e-08 -1.0541383e-07 1.0044092e-07 -1.3301686e-07 -8.1899531 0 637439 -8.1899531 -8.1899531 1.23392e-08 4.6695684e-08 9.8762707e-08 -1.0844079e-07 -8.1899531 0 Loop time of 11.0188 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18971642604 -8.18995311189 -8.18995311189 Force two-norm initial, final = 0.059277 4.14057e-10 Force max component initial, final = 0.0538964 2.91214e-10 Final line search alpha, max atom move = 1 2.91214e-10 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 94.58 Neigh | 0.071883 | 0.071883 | 0.071883 | 0.0 | 0.65 Comm | 0.17732 | 0.17732 | 0.17732 | 0.0 | 1.61 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 0.3464 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 637439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637439 -8.1864371 -8.1864371 6.6170424 -4.1470452 5.2506314 18.747541 -8.1864371 0 637500 -8.1866384 -8.1866384 -0.3726515 0.024003064 -0.40973875 -0.7322188 -8.1866384 0 637600 -8.1866424 -8.1866424 -0.0033422866 0.010140626 -0.0039465804 -0.016220905 -8.1866424 0 637700 -8.1866424 -8.1866424 8.4621363e-05 0.0024607696 -0.0060585197 0.0038516142 -8.1866424 0 637770 -8.1866424 -8.1866424 -7.0375126e-05 0.0001363438 -9.9720152e-05 -0.00024774902 -8.1866424 0 Loop time of 5.29982 on 1 procs for 331 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 = -8.18643708897 -8.186642416 -8.186642416 Force two-norm initial, final = 0.054636 9.71725e-07 Force max component initial, final = 0.0503631 6.65521e-07 Final line search alpha, max atom move = 1 6.65521e-07 Iterations, force evaluations = 331 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9229 | 4.9229 | 4.9229 | 0.0 | 92.89 Neigh | 0.069351 | 0.069351 | 0.069351 | 0.0 | 1.31 Comm | 0.033241 | 0.033241 | 0.033241 | 0.0 | 0.63 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.041396 | 0.041396 | 0.041396 | 0.0 | 0.78 Other | | 0.2328 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 637770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637770 -8.183696 -8.183696 5.5839296 -3.2866604 4.1298612 15.908588 -8.183696 0 637800 -8.1838294 -8.1838294 0.82294693 2.0798781 0.0036299072 0.38533276 -8.1838294 0 637900 -8.1838428 -8.1838428 0.010307726 0.18114458 0.1339808 -0.2842022 -8.1838428 0 638000 -8.1838439 -8.1838439 -0.0070819679 0.00035622385 -0.021602797 6.6958282e-07 -8.1838439 0 638100 -8.183844 -8.183844 0.00050379107 -0.0053139949 -0.0095596894 0.016385058 -8.183844 0 638200 -8.183844 -8.183844 0.0008484787 0.0034362267 -0.00033888659 -0.00055190405 -8.183844 0 638300 -8.183844 -8.183844 0.0018784051 -0.0018170663 0.0048895755 0.0025627061 -8.183844 0 638400 -8.183844 -8.183844 0.0011208655 0.0032275054 -0.00069177601 0.00082686715 -8.183844 0 638479 -8.183844 -8.183844 1.937402e-06 -1.0480504e-05 3.2169745e-05 -1.5877035e-05 -8.183844 0 Loop time of 11.3485 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18369595191 -8.18384397531 -8.18384397531 Force two-norm initial, final = 0.0460188 6.81816e-07 Force max component initial, final = 0.0427483 1.77282e-07 Final line search alpha, max atom move = 0.5 8.86411e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 93.28 Neigh | 0.070648 | 0.070648 | 0.070648 | 0.0 | 0.62 Comm | 0.2517 | 0.2517 | 0.2517 | 0.0 | 2.22 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.4389 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 638479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638479 -8.1816045 -8.1816045 4.2945669 -2.4016437 3.0402576 12.245087 -8.1816045 0 638500 -8.1816819 -8.1816819 0.29318646 0.88730135 0.24178301 -0.24952499 -8.1816819 0 638600 -8.1816891 -8.1816891 0.012554628 0.18425651 0.2001534 -0.34674602 -8.1816891 0 638700 -8.1816915 -8.1816915 -0.24703258 -0.42828759 -0.20892268 -0.10388746 -8.1816915 0 638800 -8.1816922 -8.1816922 -0.093699436 -0.089576116 -0.17784794 -0.013674251 -8.1816922 0 638900 -8.1816929 -8.1816929 -0.019318098 -0.027165989 -0.0057152856 -0.025073021 -8.1816929 0 639000 -8.1816929 -8.1816929 1.4448355e-05 -7.9142125e-06 8.9339628e-05 -3.808035e-05 -8.1816929 0 639056 -8.1816929 -8.1816929 -5.8977728e-05 0.00013957937 -0.00017581069 -0.00014070186 -8.1816929 0 Loop time of 9.16448 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1816045468 -8.1816928917 -8.1816928917 Force two-norm initial, final = 0.0352679 7.46893e-07 Force max component initial, final = 0.0329118 4.72614e-07 Final line search alpha, max atom move = 1 4.72614e-07 Iterations, force evaluations = 577 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5787 | 8.5787 | 8.5787 | 0.0 | 93.61 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 0.30 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 1.30 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.01 Other | | 0.4383 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 639056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639056 -8.180216 -8.180216 2.8717123 -1.5469944 1.9868328 8.1752986 -8.180216 0 639100 -8.1802543 -8.1802543 -0.087797048 -0.026564133 -0.18713001 -0.049697002 -8.1802543 0 639200 -8.1802559 -8.1802559 -0.023803655 -0.040486662 0.0098429249 -0.040767227 -8.1802559 0 639300 -8.1802559 -8.1802559 -0.022740649 -0.024280332 -0.055932765 0.011991151 -8.1802559 0 639400 -8.1802559 -8.1802559 -0.00090566129 0.00019698565 0.00026942228 -0.0031833918 -8.1802559 0 639500 -8.1802559 -8.1802559 0.00015366549 -1.2154131e-05 2.1899313e-05 0.00045125129 -8.1802559 0 639547 -8.1802559 -8.1802559 0.00019537986 0.00027736608 0.00024484669 6.3926817e-05 -8.1802559 0 Loop time of 7.78039 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18021598882 -8.18025588122 -8.18025588122 Force two-norm initial, final = 0.0234932 1.07395e-06 Force max component initial, final = 0.0219773 7.45747e-07 Final line search alpha, max atom move = 1 7.45747e-07 Iterations, force evaluations = 491 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3185 | 7.3185 | 7.3185 | 0.0 | 94.06 Neigh | 0.062409 | 0.062409 | 0.062409 | 0.0 | 0.80 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 1.49 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.01 Other | | 0.2823 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 639547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639547 -8.1795529 -8.1795529 1.3829088 -0.73882904 0.9346727 3.9528829 -8.1795529 0 639600 -8.179562 -8.179562 0.42374819 0.28742087 0.62916032 0.35466339 -8.179562 0 639700 -8.1795624 -8.1795624 0.014544203 -0.09670269 0.044003468 0.09633183 -8.1795624 0 639800 -8.1795624 -8.1795624 -0.012801788 -0.014580592 -0.010710447 -0.013114325 -8.1795624 0 639900 -8.1795624 -8.1795624 0.00017956973 0.00042515861 0.0035451874 -0.0034316368 -8.1795624 0 640000 -8.1795624 -8.1795624 -0.00026423146 -0.00043098256 -0.00011065782 -0.00025105399 -8.1795624 0 640100 -8.1795624 -8.1795624 -0.00013937744 -0.00030138355 0.00015840451 -0.00027515328 -8.1795624 0 640200 -8.1795624 -8.1795624 8.3375915e-07 1.9104851e-06 2.4752365e-07 3.4326869e-07 -8.1795624 0 640208 -8.1795624 -8.1795624 -7.890195e-07 -1.2885902e-06 4.2531195e-07 -1.5037802e-06 -8.1795624 0 Loop time of 10.5016 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 = -8.17955285899 -8.17956238708 -8.17956238708 Force two-norm initial, final = 0.0113418 5.48646e-09 Force max component initial, final = 0.0106277 4.04305e-09 Final line search alpha, max atom move = 1 4.04305e-09 Iterations, force evaluations = 661 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8664 | 9.8664 | 9.8664 | 0.0 | 93.95 Neigh | 0.023103 | 0.023103 | 0.023103 | 0.0 | 0.22 Comm | 0.15446 | 0.15446 | 0.15446 | 0.0 | 1.47 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.01 Other | | 0.456 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 640208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640208 -8.1796235 -8.1796235 -0.085753692 0.045890334 -0.049132712 -0.2540187 -8.1796235 0 640300 -8.1796236 -8.1796236 -0.0041013478 -0.0016754348 -0.0031917153 -0.0074368934 -8.1796236 0 640400 -8.1796236 -8.1796236 7.642193e-05 6.4949257e-05 4.4927706e-05 0.00011938883 -8.1796236 0 640500 -8.1796236 -8.1796236 -3.2970468e-07 7.0112093e-07 -1.6496686e-08 -1.6737383e-06 -8.1796236 0 640520 -8.1796236 -8.1796236 2.4794291e-06 2.8645421e-06 3.0009525e-06 1.5727926e-06 -8.1796236 0 Loop time of 4.90712 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17962353523 -8.17962356647 -8.17962356647 Force two-norm initial, final = 0.000716939 1.19437e-08 Force max component initial, final = 0.000682999 8.06885e-09 Final line search alpha, max atom move = 1 8.06885e-09 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7429 | 4.7429 | 4.7429 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05207 | 0.05207 | 0.05207 | 0.0 | 1.06 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.01 Other | | 0.1114 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 640520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640520 -8.1804272 -8.1804272 -1.547535 0.80007906 -1.0428296 -4.3998543 -8.1804272 0 640600 -8.1804386 -8.1804386 -0.0010650331 -0.04295428 0.093773022 -0.054013841 -8.1804386 0 640700 -8.180439 -8.180439 0.030756241 0.019415163 0.081045123 -0.0081915638 -8.180439 0 640800 -8.180439 -8.180439 0.010957885 0.011265428 0.029540141 -0.0079319152 -8.180439 0 640900 -8.180439 -8.180439 -0.0046371934 -0.0034036393 -0.0041320639 -0.0063758769 -8.180439 0 641000 -8.180439 -8.180439 -0.0003040549 -0.00072493025 -0.00056145915 0.00037422469 -8.180439 0 641004 -8.180439 -8.180439 -0.0001923891 1.5560481e-05 -0.00027822636 -0.00031450143 -8.180439 0 Loop time of 7.65017 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18042724843 -8.18043898918 -8.18043898918 Force two-norm initial, final = 0.0126 1.13814e-06 Force max component initial, final = 0.0118302 8.45625e-07 Final line search alpha, max atom move = 1 8.45625e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.316 | 7.316 | 7.316 | 0.0 | 95.63 Neigh | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.02 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 1.51 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.01 Other | | 0.2161 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 641004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641004 -8.1819521 -8.1819521 -2.9772404 1.4737923 -2.0119953 -8.3935182 -8.1819521 0 641100 -8.1819955 -8.1819955 0.035982603 -0.0086521919 -0.13509416 0.25169416 -8.1819955 0 641200 -8.1819956 -8.1819956 -0.0067121123 -0.0053351624 -0.0074081468 -0.0073930277 -8.1819956 0 641300 -8.1819956 -8.1819956 -0.00081322259 0.0036739828 -0.00062125197 -0.0054923986 -8.1819956 0 641400 -8.1819956 -8.1819956 -9.7629059e-06 -5.1116643e-05 0.00077062615 -0.00074879822 -8.1819956 0 641500 -8.1819956 -8.1819956 -4.0353286e-06 -3.0115222e-06 -2.7906285e-06 -6.303835e-06 -8.1819956 0 641600 -8.1819956 -8.1819956 -1.3901038e-07 -3.388214e-07 -1.2323833e-07 4.5028601e-08 -8.1819956 0 641700 -8.1819956 -8.1819956 5.9961498e-10 4.6934016e-10 7.1084271e-10 6.1866207e-10 -8.1819956 0 641730 -8.1819956 -8.1819956 1.5633465e-10 -1.2141242e-10 5.2159978e-10 6.8816586e-11 -8.1819956 0 Loop time of 11.5103 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18195205076 -8.18199556879 -8.18199556879 Force two-norm initial, final = 0.0240276 1.71773e-12 Force max component initial, final = 0.0225666 1.40218e-12 Final line search alpha, max atom move = 1 1.40218e-12 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 94.56 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 0.05 Comm | 0.16596 | 0.16596 | 0.16596 | 0.0 | 1.44 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.19 Other | | 0.4321 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 641730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641730 -8.1841673 -8.1841673 -4.2571026 2.1765106 -2.9321739 -12.015645 -8.1841673 0 641800 -8.1842561 -8.1842561 0.33664565 0.13687062 0.23436605 0.63870028 -8.1842561 0 641900 -8.184258 -8.184258 -0.22967255 -0.15919543 -0.22627478 -0.30354744 -8.184258 0 642000 -8.1842583 -8.1842583 0.003279676 0.10082347 0.002011659 -0.092996098 -8.1842583 0 642100 -8.1842585 -8.1842585 0.0351107 0.037168048 0.026300444 0.041863608 -8.1842585 0 642200 -8.1842585 -8.1842585 -0.007992716 0.0085219277 -0.010711466 -0.02178861 -8.1842585 0 642300 -8.1842585 -8.1842585 0.0005326211 -0.0052850185 0.0025499061 0.0043329757 -8.1842585 0 642400 -8.1842585 -8.1842585 0.0031477329 0.0041078022 0.0059487702 -0.00061337367 -8.1842585 0 642500 -8.1842585 -8.1842585 -1.0163414e-05 0.00010565496 0.00012183331 -0.00025797851 -8.1842585 0 642537 -8.1842585 -8.1842585 -2.054288e-05 -0.00039843905 -0.00034703379 0.00068384421 -8.1842585 0 Loop time of 12.7965 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 = -8.18416731112 -8.1842585257 -8.1842585257 Force two-norm initial, final = 0.0344625 2.33662e-06 Force max component initial, final = 0.0323004 1.83835e-06 Final line search alpha, max atom move = 1 1.83835e-06 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 93.31 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 0.21 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 1.45 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.01 Other | | 0.641 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 642537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642537 -8.18701 -8.18701 -5.3310187 2.9243723 -3.8504099 -15.067019 -8.18701 0 642600 -8.1871516 -8.1871516 -0.17673007 -1.5845724 1.1052561 -0.050873948 -8.1871516 0 642700 -8.1871569 -8.1871569 0.031195081 0.10189147 0.047050097 -0.055356329 -8.1871569 0 642800 -8.187157 -8.187157 0.029173709 0.077435228 0.046247785 -0.036161888 -8.187157 0 642900 -8.187157 -8.187157 -0.00027694129 -0.0064125174 -0.0051690936 0.010750787 -8.187157 0 642915 -8.187157 -8.187157 0.00043525308 0.0007284001 0.00042107229 0.00015628684 -8.187157 0 Loop time of 5.99332 on 1 procs for 378 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18701001773 -8.18715700976 -8.18715700976 Force two-norm initial, final = 0.0434233 2.68203e-06 Force max component initial, final = 0.0404951 1.95708e-06 Final line search alpha, max atom move = 1 1.95708e-06 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7168 | 5.7168 | 5.7168 | 0.0 | 95.39 Neigh | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.73 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 1.87 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.01 Other | | 0.1195 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 11 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 : 642915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642915 -8.1903501 -8.1903501 -6.1351338 3.6511845 -4.7757622 -17.280824 -8.1903501 0 643000 -8.1905408 -8.1905408 -0.30491902 -0.10307792 -0.83475621 0.023077079 -8.1905408 0 643100 -8.190545 -8.190545 -0.021811748 0.048100079 -0.3491121 0.23557677 -8.190545 0 643200 -8.190546 -8.190546 -0.15752252 -0.25438256 0.0022569121 -0.2204419 -8.190546 0 643300 -8.1905475 -8.1905475 -0.083771911 0.066841653 -0.24372727 -0.074430117 -8.1905475 0 643400 -8.1905477 -8.1905477 -0.01032341 -0.048696132 0.025049201 -0.0073233007 -8.1905477 0 643500 -8.1905477 -8.1905477 -0.0048888399 -0.0096621164 -0.011433891 0.0064294876 -8.1905477 0 643600 -8.1905477 -8.1905477 -0.00011088051 0.00055772215 -0.0012114095 0.00032104582 -8.1905477 0 643700 -8.1905477 -8.1905477 -4.8749384e-05 -2.4700983e-05 -0.00013412289 1.2575722e-05 -8.1905477 0 643761 -8.1905477 -8.1905477 -9.1691573e-06 -1.2523604e-05 -1.2242143e-05 -2.741725e-06 -8.1905477 0 Loop time of 13.4894 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19035012572 -8.19054773994 -8.19054773994 Force two-norm initial, final = 0.0501996 5.19109e-08 Force max component initial, final = 0.0464337 3.36381e-08 Final line search alpha, max atom move = 1 3.36381e-08 Iterations, force evaluations = 846 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.617 | 12.617 | 12.617 | 0.0 | 93.53 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 0.22 Comm | 0.30978 | 0.30978 | 0.30978 | 0.0 | 2.30 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0018296 | 0.0018296 | 0.0018296 | 0.0 | 0.01 Other | | 0.5312 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 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 : 643761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643761 -8.1939357 -8.1939357 -6.4045912 4.456629 -5.5830659 -18.087337 -8.1939357 0 643800 -8.1941453 -8.1941453 0.18498091 0.11225898 0.38561766 0.057066089 -8.1941453 0 643900 -8.1941563 -8.1941563 -0.094075651 -0.070735125 -0.14624715 -0.065244681 -8.1941563 0 644000 -8.1941564 -8.1941564 0.0042134987 0.0078057709 0.025214139 -0.020379414 -8.1941564 0 644100 -8.1941564 -8.1941564 0.042979145 0.024180129 0.035077556 0.06967975 -8.1941564 0 644200 -8.1941564 -8.1941564 0.0010594415 0.001991436 0.0028572664 -0.0016703777 -8.1941564 0 644300 -8.1941564 -8.1941564 -0.00021655757 -0.00060968248 5.662144e-06 -4.5652372e-05 -8.1941564 0 644368 -8.1941564 -8.1941564 2.2325331e-05 -0.00017244679 0.00016680889 7.2613892e-05 -8.1941564 0 Loop time of 9.68298 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 = -8.19393569088 -8.19415644431 -8.19415644431 Force two-norm initial, final = 0.0533292 6.75198e-07 Force max component initial, final = 0.0485872 4.63036e-07 Final line search alpha, max atom move = 1 4.63036e-07 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0886 | 9.0886 | 9.0886 | 0.0 | 93.86 Neigh | 0.12744 | 0.12744 | 0.12744 | 0.0 | 1.32 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 1.08 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.22 Other | | 0.3406 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644368 -8.1973243 -8.1973243 -5.8790402 5.275887 -6.2095879 -16.70342 -8.1973243 0 644400 -8.1975004 -8.1975004 0.69441985 0.41155283 -1.5432773 3.2149841 -8.1975004 0 644500 -8.1975155 -8.1975155 -0.015007421 -0.034787928 -0.034724497 0.02449016 -8.1975155 0 644600 -8.1975156 -8.1975156 0.038646112 0.010159603 0.056460745 0.049317986 -8.1975156 0 644700 -8.1975156 -8.1975156 -0.0047470799 -0.010680447 0.017906957 -0.02146775 -8.1975156 0 644800 -8.1975156 -8.1975156 0.00015211225 -0.0015268476 0.00039156511 0.0015916193 -8.1975156 0 644872 -8.1975156 -8.1975156 0.00028797368 -9.6043564e-05 0.00050701162 0.00045295298 -8.1975156 0 Loop time of 8.07039 on 1 procs for 504 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19732434476 -8.1975156015 -8.1975156015 Force two-norm initial, final = 0.0509022 1.85159e-06 Force max component initial, final = 0.0448568 1.3614e-06 Final line search alpha, max atom move = 1 1.3614e-06 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5278 | 7.5278 | 7.5278 | 0.0 | 93.28 Neigh | 0.083392 | 0.083392 | 0.083392 | 0.0 | 1.03 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 1.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.01 Other | | 0.3002 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644872 -8.199837 -8.199837 -4.2184077 5.9969355 -6.4991699 -12.152989 -8.199837 0 644900 -8.1999334 -8.1999334 -0.13577383 -0.21217853 -0.49419484 0.29905188 -8.1999334 0 645000 -8.19994 -8.19994 0.031171672 0.11084575 0.00089436314 -0.0182251 -8.19994 0 645100 -8.1999401 -8.1999401 0.052338547 0.062302592 0.013713883 0.080999167 -8.1999401 0 645200 -8.1999401 -8.1999401 -0.00097145786 0.0015731294 -0.0065687791 0.0020812761 -8.1999401 0 645244 -8.1999401 -8.1999401 -1.6949454e-07 2.2355222e-06 -1.6828622e-06 -1.0611436e-06 -8.1999401 0 Loop time of 5.89564 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19983698117 -8.19994007333 -8.19994007333 Force two-norm initial, final = 0.0410162 1.95712e-07 Force max component initial, final = 0.0326284 4.11271e-08 Final line search alpha, max atom move = 0.5 2.05635e-08 Iterations, force evaluations = 372 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5272 | 5.5272 | 5.5272 | 0.0 | 93.75 Neigh | 0.026872 | 0.026872 | 0.026872 | 0.0 | 0.46 Comm | 0.087473 | 0.087473 | 0.087473 | 0.0 | 1.48 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.01 Other | | 0.2532 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 645244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645244 -8.2006225 -8.2006225 -1.1495339 6.4904609 -6.2587733 -3.6802893 -8.2006225 0 645300 -8.2006347 -8.2006347 -0.034546349 -0.18541694 0.051379154 0.030398744 -8.2006347 0 645400 -8.2006349 -8.2006349 0.0057967319 0.010719409 0.001647103 0.0050236832 -8.2006349 0 645500 -8.200635 -8.200635 0.0046145409 -0.0045254957 0.0093391103 0.009030008 -8.200635 0 645600 -8.200635 -8.200635 0.00064315106 0.0014725902 -0.001661805 0.0021186679 -8.200635 0 645658 -8.200635 -8.200635 1.3483262e-05 -0.0001123052 -0.00011559276 0.00026834774 -8.200635 0 Loop time of 6.47852 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.2006224659 -8.20063496652 -8.20063496652 Force two-norm initial, final = 0.0262391 9.00514e-07 Force max component initial, final = 0.0174225 7.20352e-07 Final line search alpha, max atom move = 1 7.20352e-07 Iterations, force evaluations = 414 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0969 | 6.0969 | 6.0969 | 0.0 | 94.11 Neigh | 0.022356 | 0.022356 | 0.022356 | 0.0 | 0.35 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 2.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.01 Other | | 0.2206 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 3 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645658 -8.1989766 -8.1989766 3.1398756 6.4832354 -5.3897629 8.3261544 -8.1989766 0 645700 -8.1990203 -8.1990203 -0.20194553 0.71328609 -1.4309825 0.11185984 -8.1990203 0 645800 -8.1990218 -8.1990218 -0.019415343 0.038781464 -0.037871654 -0.059155838 -8.1990218 0 645900 -8.1990218 -8.1990218 -0.017804882 -0.034348339 -0.05394887 0.034882564 -8.1990218 0 646000 -8.1990218 -8.1990218 -0.011134931 -0.01310833 0.00079635279 -0.021092817 -8.1990218 0 646100 -8.1990218 -8.1990218 -0.00043505552 0.00075679382 -0.00040003232 -0.0016619281 -8.1990218 0 646200 -8.1990218 -8.1990218 0.00051868288 0.0015308441 0.00036500334 -0.00033979883 -8.1990218 0 646300 -8.1990218 -8.1990218 0.00010388347 0.0001272423 7.5485466e-05 0.00010892263 -8.1990218 0 646364 -8.1990218 -8.1990218 -3.0873047e-08 -1.8319477e-08 1.2179672e-08 -8.6479337e-08 -8.1990218 0 Loop time of 11.1701 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19897659073 -8.19902184462 -8.19902184462 Force two-norm initial, final = 0.032203 1.03186e-08 Force max component initial, final = 0.0223491 2.89965e-09 Final line search alpha, max atom move = 0.5 1.44982e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 91.43 Neigh | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.01 Comm | 0.20603 | 0.20603 | 0.20603 | 0.0 | 1.84 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.20 Other | | 0.7276 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 646364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646364 -8.1948229 -8.1948229 7.7920066 5.8319877 -4.0547971 21.598829 -8.1948229 0 646400 -8.1950822 -8.1950822 2.0000788 1.324091 1.7423794 2.933766 -8.1950822 0 646500 -8.1950979 -8.1950979 -0.035747233 -0.031699925 -0.055690795 -0.019850979 -8.1950979 0 646600 -8.1950983 -8.1950983 -0.035812425 -0.054800657 -0.083540259 0.030903641 -8.1950983 0 646700 -8.1950983 -8.1950983 -0.013246747 0.0057348298 -0.040916197 -0.0045588734 -8.1950983 0 646800 -8.1950983 -8.1950983 0.0022447941 -0.0034503227 0.0025288039 0.0076559012 -8.1950983 0 646900 -8.1950983 -8.1950983 0.0011408916 0.0016561386 0.0019446203 -0.00017808391 -8.1950983 0 647000 -8.1950983 -8.1950983 6.1880601e-05 0.00010139089 -4.9983575e-06 8.924927e-05 -8.1950983 0 647024 -8.1950983 -8.1950983 0.00021419181 -0.00024385506 0.0010078126 -0.00012138205 -8.1950983 0 Loop time of 10.4984 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19482291258 -8.19509834323 -8.19509834323 Force two-norm initial, final = 0.0624203 2.83416e-06 Force max component initial, final = 0.0579826 2.70659e-06 Final line search alpha, max atom move = 1 2.70659e-06 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7906 | 9.7906 | 9.7906 | 0.0 | 93.26 Neigh | 0.092367 | 0.092367 | 0.092367 | 0.0 | 0.88 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 1.21 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.01 Other | | 0.4864 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 647024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647024 -8.188867 -8.188867 11.599529 4.5490685 -2.5571609 32.80668 -8.188867 0 647100 -8.189457 -8.189457 0.35707117 0.38022114 0.43370675 0.25728563 -8.189457 0 647200 -8.1894656 -8.1894656 0.041924709 0.18392157 -0.070305062 0.012157618 -8.1894656 0 647300 -8.1894657 -8.1894657 0.0006002993 0.0022676462 -0.0013199469 0.00085319865 -8.1894657 0 647380 -8.1894657 -8.1894657 5.0520635e-05 4.912966e-05 5.130591e-05 5.1126336e-05 -8.1894657 0 Loop time of 5.72616 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18886702345 -8.18946566628 -8.18946566628 Force two-norm initial, final = 0.0913472 3.83422e-07 Force max component initial, final = 0.0880965 1.37839e-07 Final line search alpha, max atom move = 0.5 6.89196e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2126 | 5.2126 | 5.2126 | 0.0 | 91.03 Neigh | 0.16039 | 0.16039 | 0.16039 | 0.0 | 2.80 Comm | 0.075516 | 0.075516 | 0.075516 | 0.0 | 1.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.37 Other | | 0.2563 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 647380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647380 -8.1821345 -8.1821345 13.765294 2.9199778 -1.3025255 39.67843 -8.1821345 0 647400 -8.1828545 -8.1828545 4.3980535 7.9506158 0.75188386 4.4916609 -8.1828545 0 647500 -8.1829487 -8.1829487 0.23801242 0.33096436 -0.1202988 0.50337169 -8.1829487 0 647600 -8.1829574 -8.1829574 0.10308491 -0.28461029 0.48910091 0.10476411 -8.1829574 0 647700 -8.1829667 -8.1829667 0.1839055 -0.47057239 1.1564112 -0.1341223 -8.1829667 0 647800 -8.1829711 -8.1829711 0.012302314 0.025526155 0.021621976 -0.010241189 -8.1829711 0 647900 -8.1829711 -8.1829711 0.00041862876 0.00092775978 0.00094620844 -0.00061808193 -8.1829711 0 648000 -8.1829711 -8.1829711 0.00010121078 0.0001031534 0.00016244641 3.8032516e-05 -8.1829711 0 648041 -8.1829711 -8.1829711 -1.4510537e-05 -3.8543416e-05 8.2222816e-06 -1.3210476e-05 -8.1829711 0 Loop time of 10.5179 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 = -8.18213451811 -8.18297112049 -8.18297112049 Force two-norm initial, final = 0.109488 1.41951e-07 Force max component initial, final = 0.106597 1.03615e-07 Final line search alpha, max atom move = 1 1.03615e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9494 | 9.9494 | 9.9494 | 0.0 | 94.59 Neigh | 0.074598 | 0.074598 | 0.074598 | 0.0 | 0.71 Comm | 0.16041 | 0.16041 | 0.16041 | 0.0 | 1.53 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 0.3318 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 648041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648041 -8.1754373 -8.1754373 14.283067 1.2888398 -0.43245249 41.992813 -8.1754373 0 648100 -8.176322 -8.176322 1.3112018 1.8547841 0.66219332 1.4166281 -8.176322 0 648200 -8.1763485 -8.1763485 0.017564031 -0.0050085225 -0.0079741742 0.065674789 -8.1763485 0 648300 -8.1763487 -8.1763487 0.012906706 0.020755101 0.028564785 -0.010599767 -8.1763487 0 648400 -8.1763488 -8.1763488 0.0025238248 0.0057709219 -0.0017368621 0.0035374146 -8.1763488 0 648500 -8.1763488 -8.1763488 -0.0014266182 -0.0015677456 0.0065998858 -0.0093119947 -8.1763488 0 648600 -8.1763488 -8.1763488 0.00072349971 0.00089282976 0.00090880571 0.00036886366 -8.1763488 0 648680 -8.1763488 -8.1763488 -3.536317e-05 0.00012193061 5.6729195e-06 -0.00023369304 -8.1763488 0 Loop time of 10.1738 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 = -8.17543733193 -8.17634878376 -8.17634878376 Force two-norm initial, final = 0.115554 7.62826e-07 Force max component initial, final = 0.112876 6.28118e-07 Final line search alpha, max atom move = 1 6.28118e-07 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.59 | 9.59 | 9.59 | 0.0 | 94.26 Neigh | 0.11308 | 0.11308 | 0.11308 | 0.0 | 1.11 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 1.40 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.3265 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 648680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648680 -8.1692339 -8.1692339 13.620921 -0.08178515 0.088307072 40.85624 -8.1692339 0 648700 -8.1699651 -8.1699651 -2.8533801 -6.023769 -2.6031073 0.066736095 -8.1699651 0 648800 -8.1700849 -8.1700849 0.088339908 0.096207465 0.095052366 0.073759894 -8.1700849 0 648900 -8.1700853 -8.1700853 0.036576187 0.029020518 -0.012881116 0.09358916 -8.1700853 0 649000 -8.1700855 -8.1700855 0.0034282158 0.00034728189 -0.028459324 0.03839669 -8.1700855 0 649100 -8.1700856 -8.1700856 -0.001188962 -0.0022698461 -0.0013626198 6.5579913e-05 -8.1700856 0 649115 -8.1700856 -8.1700856 8.5624914e-05 0.00015788541 0.00016082249 -6.1833161e-05 -8.1700856 0 Loop time of 6.95243 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 = -8.16923387504 -8.1700856266 -8.1700856266 Force two-norm initial, final = 0.112358 1.06962e-06 Force max component initial, final = 0.109885 4.32768e-07 Final line search alpha, max atom move = 1 4.32768e-07 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5166 | 6.5166 | 6.5166 | 0.0 | 93.73 Neigh | 0.095964 | 0.095964 | 0.095964 | 0.0 | 1.38 Comm | 0.053749 | 0.053749 | 0.053749 | 0.0 | 0.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.01 Other | | 0.285 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 649115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649115 -8.1637215 -8.1637215 12.381189 -0.90634367 0.36010179 37.689809 -8.1637215 0 649200 -8.1644328 -8.1644328 0.074974355 0.0019662515 0.18486736 0.038089458 -8.1644328 0 649300 -8.1644428 -8.1644428 0.019488017 0.11369391 -0.070607297 0.015377442 -8.1644428 0 649400 -8.1644437 -8.1644437 0.0033865598 -0.17423115 0.30544329 -0.12105246 -8.1644437 0 649500 -8.1644442 -8.1644442 0.012352179 0.012219695 0.0045827747 0.020254068 -8.1644442 0 649600 -8.1644442 -8.1644442 -0.00091395037 -0.0064054237 -0.00064825455 0.0043118272 -8.1644442 0 649700 -8.1644442 -8.1644442 -0.00017639048 0.00025242697 -0.00084496197 6.3363565e-05 -8.1644442 0 649800 -8.1644442 -8.1644442 -0.00019511832 -0.00025098858 -1.1017961e-05 -0.00032334842 -8.1644442 0 649893 -8.1644442 -8.1644442 1.6800284e-06 2.1917705e-07 -1.4979351e-06 6.3188431e-06 -8.1644442 0 Loop time of 12.3805 on 1 procs for 778 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 = -8.16372148352 -8.16444422699 -8.16444422699 Force two-norm initial, final = 0.103672 2.11469e-08 Force max component initial, final = 0.101428 1.70045e-08 Final line search alpha, max atom move = 0.5 8.50223e-09 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 93.09 Neigh | 0.052273 | 0.052273 | 0.052273 | 0.0 | 0.42 Comm | 0.29505 | 0.29505 | 0.29505 | 0.0 | 2.38 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 0.01 Other | | 0.5067 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 649893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649893 -8.1633414 -8.1633414 2.1656474 0.50363015 -0.69221307 6.685525 -8.1633414 0 649900 -8.163359 -8.163359 0.31952005 0.4603426 0.26201834 0.23619921 -8.163359 0 650000 -8.163367 -8.163367 0.012956376 -0.065470294 0.11256823 -0.0082288068 -8.163367 0 650100 -8.1633671 -8.1633671 0.0066751881 0.014378171 0.014494584 -0.0088471906 -8.1633671 0 650200 -8.1633671 -8.1633671 0.0038690149 0.0053692007 0.00064577705 0.005592067 -8.1633671 0 650300 -8.1633671 -8.1633671 0.0025231081 0.0018644728 0.0021050229 0.0035998286 -8.1633671 0 650400 -8.1633671 -8.1633671 -3.7228783e-05 -5.9502155e-05 -1.7159247e-05 -3.5024949e-05 -8.1633671 0 650500 -8.1633671 -8.1633671 9.1271604e-08 9.6854841e-07 -4.5458141e-07 -2.4015218e-07 -8.1633671 0 650528 -8.1633671 -8.1633671 2.8930145e-07 9.7097697e-07 -3.9757701e-07 2.945044e-07 -8.1633671 0 Loop time of 10.0432 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 = -8.16334139007 -8.16336707546 -8.16336707546 Force two-norm initial, final = 0.018533 2.982e-09 Force max component initial, final = 0.0180018 2.61477e-09 Final line search alpha, max atom move = 1 2.61477e-09 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4128 | 9.4128 | 9.4128 | 0.0 | 93.72 Neigh | 0.025459 | 0.025459 | 0.025459 | 0.0 | 0.25 Comm | 0.23971 | 0.23971 | 0.23971 | 0.0 | 2.39 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.01 Other | | 0.3637 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 650528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650528 -8.1578892 -8.1578892 10.889437 -1.2735092 0.32535671 33.616464 -8.1578892 0 650600 -8.1584538 -8.1584538 -0.19031044 -0.019537283 -0.1881772 -0.36321684 -8.1584538 0 650700 -8.1584651 -8.1584651 0.094146937 0.17763825 -0.004312835 0.1091154 -8.1584651 0 650800 -8.1584652 -8.1584652 -0.0025737396 -0.0042568374 -0.0028830357 -0.00058134569 -8.1584652 0 650900 -8.1584652 -8.1584652 0.00075522158 0.0022583144 -0.00053823116 0.00054558148 -8.1584652 0 650960 -8.1584652 -8.1584652 2.4980125e-05 -2.61466e-05 7.6070569e-05 2.5016408e-05 -8.1584652 0 Loop time of 6.88686 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1578892367 -8.15846515772 -8.15846515772 Force two-norm initial, final = 0.0924983 3.5167e-07 Force max component initial, final = 0.0905272 2.04948e-07 Final line search alpha, max atom move = 0.5 1.02474e-07 Iterations, force evaluations = 432 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4336 | 6.4336 | 6.4336 | 0.0 | 93.42 Neigh | 0.1103 | 0.1103 | 0.1103 | 0.0 | 1.60 Comm | 0.098187 | 0.098187 | 0.098187 | 0.0 | 1.43 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.01 Other | | 0.2437 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 650960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650960 -8.1539061 -8.1539061 9.236475 -1.4419443 0.37260966 28.77876 -8.1539061 0 651000 -8.1543054 -8.1543054 -0.86057138 -1.4759471 0.40781326 -1.5135804 -8.1543054 0 651100 -8.1543319 -8.1543319 -0.0082820097 0.016333614 -0.043518029 0.0023383854 -8.1543319 0 651200 -8.1543326 -8.1543326 0.0059488625 0.023620282 0.034907701 -0.040681396 -8.1543326 0 651300 -8.1543326 -8.1543326 -0.0044508173 -0.0085467878 -0.014534942 0.0097292778 -8.1543326 0 651400 -8.1543326 -8.1543326 -0.0027783276 -0.0051310059 -0.0023952778 -0.00080869898 -8.1543326 0 651500 -8.1543326 -8.1543326 0.00012301911 0.00010123434 0.00026983798 -2.014986e-06 -8.1543326 0 651600 -8.1543326 -8.1543326 -3.6047021e-05 -3.7904303e-05 -4.9721391e-05 -2.0515369e-05 -8.1543326 0 651653 -8.1543326 -8.1543326 3.7168925e-06 4.0229293e-06 2.1074976e-06 5.0202508e-06 -8.1543326 0 Loop time of 11.0135 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 = -8.15390614024 -8.15433262173 -8.15433262173 Force two-norm initial, final = 0.0792275 2.33501e-08 Force max component initial, final = 0.0775398 1.35263e-08 Final line search alpha, max atom move = 1 1.35263e-08 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.098 | 10.098 | 10.098 | 0.0 | 91.69 Neigh | 0.06652 | 0.06652 | 0.06652 | 0.0 | 0.60 Comm | 0.28355 | 0.28355 | 0.28355 | 0.0 | 2.57 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.01 Other | | 0.5634 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 651653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651653 -8.1506434 -8.1506434 7.6241697 -1.3999119 0.36893612 23.903485 -8.1506434 0 651700 -8.1509285 -8.1509285 1.5756706 1.5508722 1.712611 1.4635286 -8.1509285 0 651800 -8.1509402 -8.1509402 0.024739573 0.52651724 -0.17704373 -0.27525479 -8.1509402 0 651900 -8.1509413 -8.1509413 0.03994145 -0.012189741 0.1314653 0.00054878964 -8.1509413 0 652000 -8.1509414 -8.1509414 0.0043985777 -0.063522492 0.058278754 0.018439472 -8.1509414 0 652100 -8.1509415 -8.1509415 -0.0077209898 -0.037468521 0.0070811543 0.0072243969 -8.1509415 0 652169 -8.1509415 -8.1509415 0.00058153394 0.00017511936 0.0010041599 0.00056532258 -8.1509415 0 Loop time of 8.21504 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 = -8.15064337302 -8.15094153098 -8.15094153098 Force two-norm initial, final = 0.0658356 3.55696e-06 Force max component initial, final = 0.0644338 2.70775e-06 Final line search alpha, max atom move = 1 2.70775e-06 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7441 | 7.7441 | 7.7441 | 0.0 | 94.27 Neigh | 0.025666 | 0.025666 | 0.025666 | 0.0 | 0.31 Comm | 0.056522 | 0.056522 | 0.056522 | 0.0 | 0.69 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.01 Other | | 0.3875 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 652169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652169 -8.1480569 -8.1480569 6.0889895 -1.2160238 0.338889 19.144103 -8.1480569 0 652200 -8.1482381 -8.1482381 -0.43912161 -0.12648603 -0.25707922 -0.93379957 -8.1482381 0 652300 -8.148248 -8.148248 -0.10235935 -0.19574248 0.0083716655 -0.11970724 -8.148248 0 652400 -8.1482487 -8.1482487 -0.0029583671 0.10299055 -0.12524597 0.013380325 -8.1482487 0 652500 -8.1482495 -8.1482495 0.10033324 -0.016083683 0.1986047 0.11847871 -8.1482495 0 652600 -8.1482507 -8.1482507 0.02024614 0.047511739 0.00019462069 0.01303206 -8.1482507 0 652700 -8.1482508 -8.1482508 0.010841481 0.015030173 -0.00046895998 0.017963229 -8.1482508 0 652800 -8.1482508 -8.1482508 0.00055930035 -6.5584968e-05 0.0014571692 0.00028631678 -8.1482508 0 652815 -8.1482508 -8.1482508 -0.00018013634 -0.00044268678 -0.00054254739 0.00044482516 -8.1482508 0 Loop time of 10.2613 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 = -8.14805686986 -8.14825075851 -8.14825075851 Force two-norm initial, final = 0.052743 2.24231e-06 Force max component initial, final = 0.0516248 1.46348e-06 Final line search alpha, max atom move = 1 1.46348e-06 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3534 | 9.3534 | 9.3534 | 0.0 | 91.15 Neigh | 0.045573 | 0.045573 | 0.045573 | 0.0 | 0.44 Comm | 0.20019 | 0.20019 | 0.20019 | 0.0 | 1.95 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.20 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.01 Other | | 0.6401 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 652815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652815 -8.1461008 -8.1461008 4.5569181 -1.0482535 0.27001759 14.44899 -8.1461008 0 652900 -8.1462132 -8.1462132 -0.023293479 -0.023475825 -0.055515506 0.0091108936 -8.1462132 0 653000 -8.1462138 -8.1462138 -0.0068699183 4.9498652e-05 -0.00050527367 -0.02015398 -8.1462138 0 653100 -8.1462138 -8.1462138 0.00028905633 0.00047259247 0.00032783043 6.6746103e-05 -8.1462138 0 653170 -8.1462138 -8.1462138 -3.7372824e-09 2.7486849e-08 -6.1896459e-08 2.3197763e-08 -8.1462138 0 Loop time of 5.6046 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14610081099 -8.14621375694 -8.14621375694 Force two-norm initial, final = 0.0398386 1.3334e-08 Force max component initial, final = 0.0389764 2.6137e-09 Final line search alpha, max atom move = 0.5 1.30685e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1788 | 5.1788 | 5.1788 | 0.0 | 92.40 Neigh | 0.0054107 | 0.0054107 | 0.0054107 | 0.0 | 0.10 Comm | 0.050218 | 0.050218 | 0.050218 | 0.0 | 0.90 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.017049 | 0.017049 | 0.017049 | 0.0 | 0.30 Other | | 0.353 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 653170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653170 -8.14474 -8.14474 3.1288098 -0.81828786 0.20282128 10.001896 -8.14474 0 653200 -8.1447909 -8.1447909 0.13477793 0.16791127 0.13084446 0.10557805 -8.1447909 0 653300 -8.1447952 -8.1447952 -0.039625095 0.097340389 -0.19590283 -0.020312838 -8.1447952 0 653400 -8.1447952 -8.1447952 -0.03187927 -0.044503561 0.0043438146 -0.055478062 -8.1447952 0 653500 -8.1447953 -8.1447953 0.0037821165 0.025763308 -0.031962365 0.017545406 -8.1447953 0 653600 -8.1447953 -8.1447953 -0.0088192229 -0.026436353 0.0013425735 -0.0013638897 -8.1447953 0 653700 -8.1447953 -8.1447953 0.0021777838 0.0013322656 0.0043747018 0.00082638392 -8.1447953 0 653800 -8.1447953 -8.1447953 -0.0019788102 -0.001578586 -0.0020417707 -0.0023160739 -8.1447953 0 653900 -8.1447953 -8.1447953 -0.00015913636 -0.00020152647 -0.00028454473 8.6621297e-06 -8.1447953 0 653936 -8.1447953 -8.1447953 0.00070645607 0.00085851624 0.00062136875 0.00063948322 -8.1447953 0 Loop time of 12.031 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 = -8.14473999586 -8.14479526326 -8.14479526326 Force two-norm initial, final = 0.0276009 3.35569e-06 Force max component initial, final = 0.026987 2.31687e-06 Final line search alpha, max atom move = 1 2.31687e-06 Iterations, force evaluations = 766 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.677 | 11.677 | 11.677 | 0.0 | 97.06 Neigh | 0.0039701 | 0.0039701 | 0.0039701 | 0.0 | 0.03 Comm | 0.068408 | 0.068408 | 0.068408 | 0.0 | 0.57 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.01 Other | | 0.2793 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 653936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653936 -8.1439465 -8.1439465 1.8148221 -0.4901571 0.14889478 5.7857287 -8.1439465 0 654000 -8.1439654 -8.1439654 -0.037958132 -0.02712244 0.015476651 -0.10222861 -8.1439654 0 654100 -8.1439655 -8.1439655 -0.0018127256 -0.005424093 -0.0033075211 0.0032934372 -8.1439655 0 654200 -8.1439655 -8.1439655 -0.00061101572 -0.00036586937 -0.00064781844 -0.00081935936 -8.1439655 0 654296 -8.1439655 -8.1439655 -9.167403e-08 -9.9652627e-06 1.0730834e-05 -1.0405929e-06 -8.1439655 0 Loop time of 5.66301 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14394652988 -8.14396546284 -8.14396546284 Force two-norm initial, final = 0.0159745 4.89126e-08 Force max component initial, final = 0.0156137 2.89616e-08 Final line search alpha, max atom move = 0.5 1.44808e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4873 | 5.4873 | 5.4873 | 0.0 | 96.90 Neigh | 0.044742 | 0.044742 | 0.044742 | 0.0 | 0.79 Comm | 0.029623 | 0.029623 | 0.029623 | 0.0 | 0.52 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.01 Other | | 0.1005 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 654296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654296 -8.1437072 -8.1437072 0.56810416 -0.15139374 0.084799415 1.7709068 -8.1437072 0 654300 -8.1437078 -8.1437078 -1.3163539 -1.7650545 -2.6992839 0.51527667 -8.1437078 0 654400 -8.143709 -8.143709 -0.0028589438 -0.0040332556 -0.0053597118 0.00081613612 -8.143709 0 654500 -8.143709 -8.143709 0.0002271261 -0.00042468262 0.00050120224 0.00060485867 -8.143709 0 654582 -8.143709 -8.143709 8.3314515e-07 -2.7437277e-06 3.0304411e-06 2.2127221e-06 -8.143709 0 Loop time of 4.51789 on 1 procs for 286 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 = -8.14370722965 -8.14370903587 -8.14370903587 Force two-norm initial, final = 0.0048936 2.50775e-08 Force max component initial, final = 0.00477958 8.17923e-09 Final line search alpha, max atom move = 0.5 4.08962e-09 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3203 | 4.3203 | 4.3203 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051206 | 0.051206 | 0.051206 | 0.0 | 1.13 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.01 Other | | 0.1457 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 654582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654582 -8.1440206 -8.1440206 -0.68820289 0.09542566 -0.012684837 -2.1473495 -8.1440206 0 654600 -8.1440229 -8.1440229 0.054637175 -0.042185455 0.11677374 0.089323241 -8.1440229 0 654700 -8.1440233 -8.1440233 0.046317586 0.013889465 0.010422839 0.11464045 -8.1440233 0 654800 -8.1440233 -8.1440233 0.01006777 0.012954898 0.0057545689 0.011493844 -8.1440233 0 654900 -8.1440233 -8.1440233 0.0084985086 0.015381557 0.0051725312 0.0049414376 -8.1440233 0 655000 -8.1440233 -8.1440233 0.00055596884 5.7685774e-05 0.0022985456 -0.00068832484 -8.1440233 0 655061 -8.1440233 -8.1440233 -0.00034656151 -0.00053589558 -0.00014983785 -0.00035395111 -8.1440233 0 Loop time of 7.53409 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14402058102 -8.14402328954 -8.14402328954 Force two-norm initial, final = 0.00591263 1.95664e-06 Force max component initial, final = 0.00579577 1.44634e-06 Final line search alpha, max atom move = 1 1.44634e-06 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1679 | 7.1679 | 7.1679 | 0.0 | 95.14 Neigh | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.29 Comm | 0.078543 | 0.078543 | 0.078543 | 0.0 | 1.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.2647 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 655061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655061 -8.1448912 -8.1448912 -1.8653079 0.41714779 -0.069825941 -5.9432456 -8.1448912 0 655100 -8.1449116 -8.1449116 -0.051034266 0.39180706 0.20415269 -0.74906255 -8.1449116 0 655200 -8.1449121 -8.1449121 -0.12127321 -0.16345611 -0.11313705 -0.087226481 -8.1449121 0 655300 -8.1449122 -8.1449122 0.0080698793 0.036421178 0.026502295 -0.038713835 -8.1449122 0 655400 -8.1449123 -8.1449123 -0.012512474 -0.023447085 -0.052133144 0.038042809 -8.1449123 0 655500 -8.1449124 -8.1449124 -2.920714e-05 0.0034992242 -0.0025568494 -0.0010299961 -8.1449124 0 655579 -8.1449124 -8.1449124 -0.00022011575 -3.3070449e-05 -0.00025172754 -0.00037554926 -8.1449124 0 Loop time of 8.19738 on 1 procs for 518 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14489123295 -8.14491236658 -8.14491236658 Force two-norm initial, final = 0.0163881 1.49014e-06 Force max component initial, final = 0.0160404 1.01357e-06 Final line search alpha, max atom move = 1 1.01357e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7264 | 7.7264 | 7.7264 | 0.0 | 94.25 Neigh | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.02 Comm | 0.14552 | 0.14552 | 0.14552 | 0.0 | 1.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.01 Other | | 0.3228 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 655579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655579 -8.1463371 -8.1463371 -3.071465 0.69208298 -0.14170129 -9.7647766 -8.1463371 0 655600 -8.146387 -8.146387 -0.10847174 0.24563616 -0.064597011 -0.50645436 -8.146387 0 655700 -8.1463946 -8.1463946 0.15406337 -0.012621469 0.10320967 0.37160191 -8.1463946 0 655800 -8.1463948 -8.1463948 -0.026137344 -0.024936012 -0.013657709 -0.039818312 -8.1463948 0 655900 -8.1463948 -8.1463948 0.021229541 0.018402735 0.032498488 0.012787398 -8.1463948 0 656000 -8.1463948 -8.1463948 -0.0013273905 -0.0014857045 -0.0022757673 -0.00022069964 -8.1463948 0 656100 -8.1463948 -8.1463948 0.00090355429 -0.00062674232 0.0003487165 0.0029886887 -8.1463948 0 656148 -8.1463948 -8.1463948 0.00035686458 0.00028899636 0.00059367709 0.00018792029 -8.1463948 0 Loop time of 9.01869 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14633713604 -8.14639480783 -8.14639480783 Force two-norm initial, final = 0.0269202 1.85467e-06 Force max component initial, final = 0.0263515 1.60184e-06 Final line search alpha, max atom move = 1 1.60184e-06 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1987 | 8.1987 | 8.1987 | 0.0 | 90.91 Neigh | 0.0041397 | 0.0041397 | 0.0041397 | 0.0 | 0.05 Comm | 0.23334 | 0.23334 | 0.23334 | 0.0 | 2.59 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.01 Other | | 0.5811 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 656148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656148 -8.148387 -8.148387 -4.2722309 0.87536975 -0.20554183 -13.486521 -8.148387 0 656200 -8.1484947 -8.1484947 0.023707203 -0.098009229 0.13944483 0.029686013 -8.1484947 0 656300 -8.1484978 -8.1484978 -0.11660182 -0.13268285 0.0021905001 -0.21931312 -8.1484978 0 656400 -8.1484988 -8.1484988 -0.13831342 -0.13590214 -0.19132259 -0.08771553 -8.1484988 0 656500 -8.148499 -8.148499 -0.021331164 0.013633224 -0.1274375 0.049810788 -8.148499 0 656600 -8.1484993 -8.1484993 0.019317268 0.0065455755 0.031394658 0.020011572 -8.1484993 0 656700 -8.1484993 -8.1484993 0.00015892387 6.7257516e-05 0.00016246016 0.00024705393 -8.1484993 0 656784 -8.1484993 -8.1484993 -6.1987261e-06 -1.7942475e-06 -1.0906346e-05 -5.8955853e-06 -8.1484993 0 Loop time of 10.0475 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14838697217 -8.14849932227 -8.14849932227 Force two-norm initial, final = 0.0371672 3.53836e-08 Force max component initial, final = 0.0363883 2.94198e-08 Final line search alpha, max atom move = 1 2.94198e-08 Iterations, force evaluations = 636 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4488 | 9.4488 | 9.4488 | 0.0 | 94.04 Neigh | 0.062536 | 0.062536 | 0.062536 | 0.0 | 0.62 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 1.25 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.01 Other | | 0.4092 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 656784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656784 -8.1510733 -8.1510733 -5.4583011 1.045754 -0.25503043 -17.165627 -8.1510733 0 656800 -8.1512314 -8.1512314 0.29429874 0.30249217 0.17495371 0.40545032 -8.1512314 0 656900 -8.151254 -8.151254 -0.21699717 0.13106774 -0.218857 -0.56320226 -8.151254 0 657000 -8.1512565 -8.1512565 0.070969008 0.25909606 0.017722731 -0.063911765 -8.1512565 0 657100 -8.1512575 -8.1512575 0.14368467 0.29953016 0.12189925 0.0096245959 -8.1512575 0 657200 -8.1512589 -8.1512589 -0.073309234 0.057654908 -0.15115158 -0.12643103 -8.1512589 0 657300 -8.151259 -8.151259 0.02612978 0.033864314 -0.022666457 0.067191483 -8.151259 0 657400 -8.151259 -8.151259 -0.0037560504 -0.0063490421 -0.018403274 0.013484165 -8.151259 0 657500 -8.151259 -8.151259 0.0065250711 0.0069375225 0.0022498938 0.010387797 -8.151259 0 657600 -8.151259 -8.151259 0.00026752987 0.0013792925 -0.00054487016 -3.1832733e-05 -8.151259 0 657638 -8.151259 -8.151259 2.470806e-05 0.00020736726 -8.4791562e-06 -0.00012476392 -8.151259 0 Loop time of 13.5835 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15107333875 -8.15125898785 -8.15125898785 Force two-norm initial, final = 0.0472943 6.56495e-07 Force max component initial, final = 0.0463031 5.59162e-07 Final line search alpha, max atom move = 1 5.59162e-07 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.822 | 12.822 | 12.822 | 0.0 | 94.40 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 0.20 Comm | 0.19141 | 0.19141 | 0.19141 | 0.0 | 1.41 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.01 Other | | 0.5404 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 657638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657638 -8.1544366 -8.1544366 -6.6348932 1.150542 -0.27403731 -20.781184 -8.1544366 0 657700 -8.1547103 -8.1547103 -0.75383254 -2.6269798 0.13805951 0.2274227 -8.1547103 0 657800 -8.1547143 -8.1547143 -0.010070156 0.083397683 -0.01909664 -0.09451151 -8.1547143 0 657900 -8.1547143 -8.1547143 0.00528526 0.004565017 0.016247629 -0.004956866 -8.1547143 0 658000 -8.1547143 -8.1547143 -0.00107662 -0.0011580506 -0.0017650389 -0.00030677056 -8.1547143 0 658100 -8.1547143 -8.1547143 5.2346934e-06 5.4239858e-06 1.7430698e-07 1.0105788e-05 -8.1547143 0 658200 -8.1547143 -8.1547143 -2.9064558e-07 -1.8814035e-07 3.324663e-07 -1.0162627e-06 -8.1547143 0 658300 -8.1547143 -8.1547143 -3.2599805e-11 -1.6630067e-10 -9.0825404e-11 1.5932666e-10 -8.1547143 0 658352 -8.1547143 -8.1547143 -1.7665935e-10 4.7932168e-10 -3.2487759e-10 -6.8442215e-10 -8.1547143 0 Loop time of 11.3509 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 = -8.15443664946 -8.15471433967 -8.15471433967 Force two-norm initial, final = 0.0572372 2.42048e-12 Force max component initial, final = 0.0560374 1.84556e-12 Final line search alpha, max atom move = 1 1.84556e-12 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.782 | 10.782 | 10.782 | 0.0 | 94.99 Neigh | 0.050377 | 0.050377 | 0.050377 | 0.0 | 0.44 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.95 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.01 Other | | 0.4088 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 658352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658352 -8.1585178 -8.1585178 -7.866559 1.108237 -0.30464972 -24.403264 -8.1585178 0 658400 -8.1588871 -8.1588871 0.054082214 0.23175407 0.28608008 -0.35558751 -8.1588871 0 658500 -8.1589068 -8.1589068 0.008881564 -0.032110162 0.1296607 -0.070905844 -8.1589068 0 658600 -8.1589073 -8.1589073 -0.14265594 -0.041450856 -0.35872329 -0.027793684 -8.1589073 0 658700 -8.1589075 -8.1589075 -0.015591552 -0.075117734 0.018956907 0.0093861718 -8.1589075 0 658800 -8.1589077 -8.1589077 -0.027776563 0.0021927859 -0.042871235 -0.042651239 -8.1589077 0 658900 -8.1589077 -8.1589077 -0.0016276509 -0.003559929 0.0057296422 -0.007052666 -8.1589077 0 659000 -8.1589077 -8.1589077 0.0024631187 0.0020448238 0.0043686051 0.00097592713 -8.1589077 0 659100 -8.1589077 -8.1589077 -0.00035615534 7.4125921e-05 -0.00063490831 -0.00050768364 -8.1589077 0 659185 -8.1589077 -8.1589077 0.0002895374 0.00020389973 0.00025292082 0.00041179166 -8.1589077 0 Loop time of 13.233 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15851781472 -8.15890766439 -8.15890766439 Force two-norm initial, final = 0.0671735 1.91507e-06 Force max component initial, final = 0.0657784 1.10997e-06 Final line search alpha, max atom move = 1 1.10997e-06 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.26 | 12.26 | 12.26 | 0.0 | 92.65 Neigh | 0.054067 | 0.054067 | 0.054067 | 0.0 | 0.41 Comm | 0.18578 | 0.18578 | 0.18578 | 0.0 | 1.40 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.07905 | 0.07905 | 0.07905 | 0.0 | 0.60 Other | | 0.6539 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 659185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659185 -8.1633516 -8.1633516 -9.028112 0.93451961 -0.25776621 -27.761089 -8.1633516 0 659200 -8.1637751 -8.1637751 4.3445734 9.5952519 10.156716 -6.7182471 -8.1637751 0 659300 -8.1638493 -8.1638493 -0.29108548 -1.0259487 -0.014459346 0.16715161 -8.1638493 0 659400 -8.1638594 -8.1638594 -0.068596909 -0.30070219 -0.29402663 0.3889381 -8.1638594 0 659500 -8.1638626 -8.1638626 0.41413593 0.47523549 0.082080429 0.68509188 -8.1638626 0 659600 -8.163866 -8.163866 -0.14175565 -0.16788756 -0.12153554 -0.13584386 -8.163866 0 659700 -8.1638664 -8.1638664 0.009621917 -0.10063581 0.011407423 0.11809414 -8.1638664 0 659800 -8.1638665 -8.1638665 -0.016830387 -0.05438098 -0.010579175 0.014468992 -8.1638665 0 659900 -8.1638666 -8.1638666 -0.01860183 -0.0092531915 -0.0097561726 -0.036796127 -8.1638666 0 660000 -8.1638666 -8.1638666 -0.0017024395 -0.0012218872 -0.00053149348 -0.003353938 -8.1638666 0 660100 -8.1638666 -8.1638666 -0.0012534983 -0.0012162171 0.001982422 -0.0045266999 -8.1638666 0 660200 -8.1638666 -8.1638666 4.0956129e-05 0.0012714822 0.00074278641 -0.0018914002 -8.1638666 0 660300 -8.1638666 -8.1638666 2.4895728e-05 6.3905384e-06 4.8537325e-05 1.975932e-05 -8.1638666 0 660400 -8.1638666 -8.1638666 5.2335306e-06 8.4022163e-06 2.0668749e-06 5.2315005e-06 -8.1638666 0 660500 -8.1638666 -8.1638666 5.8988184e-09 -1.1368217e-09 9.0080539e-09 9.8252229e-09 -8.1638666 0 660600 -8.1638666 -8.1638666 -3.191071e-11 -9.4258402e-12 -5.6212891e-11 -3.00934e-11 -8.1638666 0 660622 -8.1638666 -8.1638666 -7.026037e-11 -8.2179637e-11 -8.0127043e-11 -4.8474432e-11 -8.1638666 0 Loop time of 22.9006 on 1 procs for 1437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16335159836 -8.16386656044 -8.16386656044 Force two-norm initial, final = 0.0763815 3.4985e-13 Force max component initial, final = 0.0747945 2.21279e-13 Final line search alpha, max atom move = 1 2.21279e-13 Iterations, force evaluations = 1437 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.682 | 21.682 | 21.682 | 0.0 | 94.68 Neigh | 0.036032 | 0.036032 | 0.036032 | 0.0 | 0.16 Comm | 0.34701 | 0.34701 | 0.34701 | 0.0 | 1.52 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.02351 | 0.02351 | 0.02351 | 0.0 | 0.10 Other | | 0.8113 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 24 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 : 660622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660622 -8.1689331 -8.1689331 -10.109533 0.55112226 -0.13733598 -30.742386 -8.1689331 0 660700 -8.1695517 -8.1695517 -0.87020708 -1.5841268 -0.96106387 -0.065430532 -8.1695517 0 660800 -8.1695653 -8.1695653 -0.1547634 0.067765898 0.36917008 -0.90122617 -8.1695653 0 660900 -8.1695697 -8.1695697 0.068999653 0.057296269 -0.28772821 0.4374309 -8.1695697 0 661000 -8.1695768 -8.1695768 -0.12860544 -0.1987529 -0.094332514 -0.092730905 -8.1695768 0 661100 -8.1695775 -8.1695775 -0.00033472823 -0.0031084537 -0.0059746043 0.0080788733 -8.1695775 0 661200 -8.1695775 -8.1695775 9.5489446e-05 6.5702515e-05 8.7461531e-05 0.00013330429 -8.1695775 0 661300 -8.1695775 -8.1695775 6.0087554e-05 0.00011313585 5.7506608e-05 9.6202037e-06 -8.1695775 0 661317 -8.1695775 -8.1695775 6.0408457e-06 5.7019301e-06 4.220224e-06 8.2003831e-06 -8.1695775 0 Loop time of 11.1841 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 = -8.16893310215 -8.16957754178 -8.16957754178 Force two-norm initial, final = 0.0845521 3.17304e-08 Force max component initial, final = 0.0827833 2.20826e-08 Final line search alpha, max atom move = 1 2.20826e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 95.15 Neigh | 0.13916 | 0.13916 | 0.13916 | 0.0 | 1.24 Comm | 0.14501 | 0.14501 | 0.14501 | 0.0 | 1.30 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.01 Other | | 0.2562 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 32 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 : 661317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661317 -8.1751904 -8.1751904 -11.005086 -0.11078214 0.10656349 -33.011039 -8.1751904 0 661400 -8.1759147 -8.1759147 -0.29614034 0.058742306 -1.3010089 0.35384559 -8.1759147 0 661500 -8.1759288 -8.1759288 -0.026858757 -0.88683062 -0.053133867 0.85938821 -8.1759288 0 661600 -8.1759336 -8.1759336 -0.49574142 0.032331279 -0.90792534 -0.6116302 -8.1759336 0 661700 -8.1759471 -8.1759471 -0.12896718 -0.49148087 0.14663919 -0.042059872 -8.1759471 0 661800 -8.1759481 -8.1759481 0.025534595 0.10624718 -0.1145453 0.084901897 -8.1759481 0 661900 -8.1759482 -8.1759482 0.022401499 0.029366072 0.045496352 -0.0076579284 -8.1759482 0 662000 -8.1759482 -8.1759482 -0.00077716728 -0.0029034872 -0.0043003172 0.0048723025 -8.1759482 0 662100 -8.1759482 -8.1759482 -0.0019399826 -0.004374695 -0.0029193297 0.0014740768 -8.1759482 0 662200 -8.1759482 -8.1759482 -4.0116788e-05 -6.8724503e-05 2.6167925e-05 -7.7793786e-05 -8.1759482 0 662218 -8.1759482 -8.1759482 -1.6531441e-05 9.9191167e-06 -2.141743e-05 -3.809601e-05 -8.1759482 0 Loop time of 14.4497 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17519041621 -8.17594817578 -8.17594817578 Force two-norm initial, final = 0.090785 2.54612e-07 Force max component initial, final = 0.0888414 1.02531e-07 Final line search alpha, max atom move = 1 1.02531e-07 Iterations, force evaluations = 901 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.442 | 13.442 | 13.442 | 0.0 | 93.03 Neigh | 0.15819 | 0.15819 | 0.15819 | 0.0 | 1.09 Comm | 0.29114 | 0.29114 | 0.29114 | 0.0 | 2.01 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 0.01 Other | | 0.5562 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 30 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 : 662218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662218 -8.1819233 -8.1819233 -11.558844 -1.1860916 0.54706722 -34.037508 -8.1819233 0 662300 -8.1827248 -8.1827248 -0.69363949 -0.75674718 -0.67060296 -0.65356834 -8.1827248 0 662400 -8.1827322 -8.1827322 -0.09589108 0.22576825 0.13858749 -0.65202898 -8.1827322 0 662500 -8.1827349 -8.1827349 -1.185003 -1.6101498 -0.53542104 -1.4094383 -8.1827349 0 662600 -8.1827419 -8.1827419 -0.18927955 -0.77778255 0.054534745 0.15540917 -8.1827419 0 662700 -8.182743 -8.182743 0.050241166 -0.0045162952 0.049083792 0.106156 -8.182743 0 662800 -8.182743 -8.182743 0.031232084 -0.0018649429 0.070210775 0.025350421 -8.182743 0 662900 -8.182743 -8.182743 0.0072579067 0.0064686004 0.013582165 0.0017229552 -8.182743 0 663000 -8.1827431 -8.1827431 0.0020152262 0.0032988445 0.003947237 -0.0012004028 -8.1827431 0 663100 -8.1827431 -8.1827431 5.7044646e-05 7.8202698e-05 8.4125194e-05 8.8060474e-06 -8.1827431 0 663116 -8.1827431 -8.1827431 -4.0625583e-05 -5.4689232e-05 -6.196989e-05 -5.2176269e-06 -8.1827431 0 Loop time of 14.428 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18192328547 -8.1827430611 -8.1827430611 Force two-norm initial, final = 0.0936852 2.33501e-07 Force max component initial, final = 0.0915487 1.66584e-07 Final line search alpha, max atom move = 1 1.66584e-07 Iterations, force evaluations = 898 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 92.26 Neigh | 0.16716 | 0.16716 | 0.16716 | 0.0 | 1.16 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 1.46 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 0.01 Other | | 0.7371 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663116 -8.18873 -8.18873 -11.39434 -2.4690023 1.2819097 -32.995927 -8.18873 0 663200 -8.1895047 -8.1895047 0.30263872 0.47979171 -0.042852335 0.47097678 -8.1895047 0 663300 -8.1895096 -8.1895096 -0.13621117 -0.12641565 -0.24244465 -0.039773207 -8.1895096 0 663400 -8.1895098 -8.1895098 0.062568004 0.15853314 -0.0093978058 0.03856868 -8.1895098 0 663500 -8.1895098 -8.1895098 -0.0049103222 -0.019908816 0.0038269553 0.0013508944 -8.1895098 0 663600 -8.1895098 -8.1895098 -0.0051143948 -0.011805102 -0.0053101345 0.0017720524 -8.1895098 0 663700 -8.1895098 -8.1895098 -0.00049261003 -0.00039618895 -0.00059814846 -0.00048349268 -8.1895098 0 663800 -8.1895098 -8.1895098 -2.2436034e-05 9.8793826e-07 -3.4881474e-05 -3.3414567e-05 -8.1895098 0 663822 -8.1895098 -8.1895098 6.6073943e-09 -2.8819354e-10 -1.5445086e-07 1.7456123e-07 -8.1895098 0 Loop time of 11.3665 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18873000471 -8.18950984056 -8.18950984056 Force two-norm initial, final = 0.0910798 1.43889e-08 Force max component initial, final = 0.0886934 3.12836e-09 Final line search alpha, max atom move = 0.5 1.56418e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 93.45 Neigh | 0.17508 | 0.17508 | 0.17508 | 0.0 | 1.54 Comm | 0.16637 | 0.16637 | 0.16637 | 0.0 | 1.46 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.4008 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 663822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663822 -8.1949404 -8.1949404 -10.178006 -3.9753362 2.4050727 -28.963754 -8.1949404 0 663900 -8.1955388 -8.1955388 -0.12417642 -0.21316782 -0.10041437 -0.058947067 -8.1955388 0 664000 -8.1955427 -8.1955427 -0.036471618 -0.0320067 -0.063973708 -0.013434447 -8.1955427 0 664100 -8.1955428 -8.1955428 -0.0032713004 -0.010962593 0.0010844766 6.4215479e-05 -8.1955428 0 664200 -8.1955428 -8.1955428 -0.00089275594 -0.0011453579 -0.00082555028 -0.00070735963 -8.1955428 0 664217 -8.1955428 -8.1955428 -3.855974e-05 -0.00023229729 0.00029728294 -0.00018066487 -8.1955428 0 Loop time of 6.3885 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19494038799 -8.19554282984 -8.19554282984 Force two-norm initial, final = 0.0806728 1.32313e-06 Force max component initial, final = 0.0778108 7.98235e-07 Final line search alpha, max atom move = 1 7.98235e-07 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8207 | 5.8207 | 5.8207 | 0.0 | 91.11 Neigh | 0.070536 | 0.070536 | 0.070536 | 0.0 | 1.10 Comm | 0.07283 | 0.07283 | 0.07283 | 0.0 | 1.14 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.01 Other | | 0.4235 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 664217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664217 -8.1996645 -8.1996645 -7.6155015 -5.4732283 3.9257527 -21.299029 -8.1996645 0 664300 -8.1999834 -8.1999834 -0.072722274 -0.35280094 -0.018447684 0.1530818 -8.1999834 0 664400 -8.1999865 -8.1999865 0.126241 0.052058672 0.34387906 -0.017214733 -8.1999865 0 664500 -8.1999869 -8.1999869 0.026062153 0.061007778 -0.082521915 0.099700595 -8.1999869 0 664600 -8.1999872 -8.1999872 -0.0040709109 -0.0018117832 -0.0059577688 -0.0044431806 -8.1999872 0 664700 -8.1999872 -8.1999872 -0.0005508278 -0.0011774391 0.00025024192 -0.00072528622 -8.1999872 0 664800 -8.1999872 -8.1999872 -2.7743456e-05 8.7071141e-05 -0.00011065738 -5.9644124e-05 -8.1999872 0 664885 -8.1999872 -8.1999872 1.6809293e-05 -1.1645533e-05 2.4785116e-05 3.7288294e-05 -8.1999872 0 Loop time of 10.679 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19966450618 -8.19998723035 -8.19998723035 Force two-norm initial, final = 0.0613571 1.24653e-07 Force max component initial, final = 0.0571925 1.00136e-07 Final line search alpha, max atom move = 1 1.00136e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9009 | 9.9009 | 9.9009 | 0.0 | 92.71 Neigh | 0.0081432 | 0.0081432 | 0.0081432 | 0.0 | 0.08 Comm | 0.22507 | 0.22507 | 0.22507 | 0.0 | 2.11 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.20 Other | | 0.5229 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 664885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664885 -8.2020957 -8.2020957 -3.8787583 -6.6808857 5.6216177 -10.577007 -8.2020957 0 664900 -8.2021569 -8.2021569 -1.3680311 -0.94474084 -3.258368 0.099015487 -8.2021569 0 665000 -8.2021725 -8.2021725 -0.22979752 0.17081025 -0.80039278 -0.059810034 -8.2021725 0 665100 -8.202175 -8.202175 0.044840861 0.33580583 -0.00064986809 -0.20063338 -8.202175 0 665200 -8.2021755 -8.2021755 -0.0086869476 -0.038804128 0.024021843 -0.011278558 -8.2021755 0 665300 -8.2021755 -8.2021755 -0.0011074219 -0.023956477 -0.037434933 0.058069144 -8.2021755 0 665400 -8.2021755 -8.2021755 -0.0036111417 -0.0036005227 -0.0029801337 -0.0042527689 -8.2021755 0 665500 -8.2021755 -8.2021755 0.0013589352 0.0030283497 0.0022712699 -0.0012228139 -8.2021755 0 665596 -8.2021755 -8.2021755 2.2976465e-08 -6.7014801e-07 -5.5496943e-06 6.2887717e-06 -8.2021755 0 Loop time of 11.3487 on 1 procs for 711 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 = -8.20209572323 -8.20217551869 -8.20217551869 Force two-norm initial, final = 0.0373862 4.54413e-08 Force max component initial, final = 0.0283921 1.68819e-08 Final line search alpha, max atom move = 0.5 8.44093e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.69 | 10.69 | 10.69 | 0.0 | 94.20 Neigh | 0.025754 | 0.025754 | 0.025754 | 0.0 | 0.23 Comm | 0.15687 | 0.15687 | 0.15687 | 0.0 | 1.38 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.19 Other | | 0.4538 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 665596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665596 -8.2020079 -8.2020079 0.21702644 -7.3492294 7.0079922 0.9923166 -8.2020079 0 665600 -8.2020121 -8.2020121 0.082026265 0.15802262 0.66123232 -0.57317615 -8.2020121 0 665700 -8.2020127 -8.2020127 -0.0057478265 0.0067225205 0.0050857651 -0.029051765 -8.2020127 0 665800 -8.2020127 -8.2020127 -0.0058506165 -0.010951298 -0.010229236 0.0036286846 -8.2020127 0 665900 -8.2020127 -8.2020127 0.0013067047 0.0013829247 0.0013309696 0.00120622 -8.2020127 0 666000 -8.2020127 -8.2020127 -0.0005606059 -0.000637369 -0.00046306473 -0.00058138397 -8.2020127 0 666100 -8.2020127 -8.2020127 -7.9574358e-05 -0.00044951604 0.00025563436 -4.4841393e-05 -8.2020127 0 666200 -8.2020127 -8.2020127 -0.00018432127 -0.00024990556 0.00032854179 -0.00063160004 -8.2020127 0 666300 -8.2020127 -8.2020127 -4.3554894e-05 0.0019376352 -0.00033403029 -0.0017342696 -8.2020127 0 666369 -8.2020127 -8.2020127 5.8584977e-05 0.00024536312 -0.00028394097 0.00021433278 -8.2020127 0 Loop time of 12.2845 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 = -8.20200792689 -8.20201266186 -8.20201266186 Force two-norm initial, final = 0.0273911 1.17092e-06 Force max component initial, final = 0.0197246 7.61918e-07 Final line search alpha, max atom move = 1 7.61918e-07 Iterations, force evaluations = 773 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.786 | 11.786 | 11.786 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 0.89 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.038295 | 0.038295 | 0.038295 | 0.0 | 0.31 Other | | 0.3505 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 666369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666369 -8.1999313 -8.1999313 3.6663839 -7.3156714 7.7446916 10.570131 -8.1999313 0 666400 -8.2000006 -8.2000006 0.048421403 0.047068632 0.054935348 0.043260229 -8.2000006 0 666500 -8.2000058 -8.2000058 0.037920725 -0.050778181 -0.076939543 0.2414799 -8.2000058 0 666600 -8.200006 -8.200006 0.047451088 0.029370402 0.043648288 0.069334573 -8.200006 0 666700 -8.2000061 -8.2000061 0.020449387 0.020952266 0.027558052 0.012837844 -8.2000061 0 666800 -8.2000061 -8.2000061 0.0047320048 -0.0057039833 0.0021041488 0.017795849 -8.2000061 0 666900 -8.2000061 -8.2000061 0.0050498262 0.00032958203 -0.0026529435 0.01747284 -8.2000061 0 667000 -8.2000061 -8.2000061 0.0031502984 0.0029980362 0.002003164 0.0044496949 -8.2000061 0 667100 -8.2000061 -8.2000061 -0.0037894503 -0.0011585254 -0.0082681018 -0.0019417236 -8.2000061 0 667200 -8.2000061 -8.2000061 -0.00084028691 -0.00024444759 -0.0019551025 -0.00032131064 -8.2000061 0 667300 -8.2000061 -8.2000061 -0.0024883523 -0.00083931818 -0.0051004552 -0.0015252836 -8.2000061 0 667400 -8.2000061 -8.2000061 -0.00013646423 -6.3501505e-05 -0.00022184229 -0.0001240489 -8.2000061 0 667426 -8.2000061 -8.2000061 -3.819841e-07 -2.9437945e-07 -4.045576e-07 -4.4701525e-07 -8.2000061 0 Loop time of 16.8232 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.199931251 -8.20000606861 -8.20000606861 Force two-norm initial, final = 0.0408017 4.5196e-08 Force max component initial, final = 0.0283694 9.97653e-09 Final line search alpha, max atom move = 0.5 4.98827e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.909 | 15.909 | 15.909 | 0.0 | 94.57 Neigh | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.13 Comm | 0.17731 | 0.17731 | 0.17731 | 0.0 | 1.05 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0022388 | 0.0022388 | 0.0022388 | 0.0 | 0.01 Other | | 0.7125 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 667426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667426 -8.1967736 -8.1967736 5.8930701 -6.5662512 7.7038697 16.541592 -8.1967736 0 667500 -8.1969421 -8.1969421 -0.97323147 -0.871682 -2.0908494 0.042837014 -8.1969421 0 667600 -8.1969433 -8.1969433 -0.0098222847 -0.013508278 -0.010361043 -0.0055975327 -8.1969433 0 667700 -8.1969433 -8.1969433 -0.00032325312 -0.00063692083 0.0018058636 -0.0021387021 -8.1969433 0 667800 -8.1969433 -8.1969433 1.2996023e-05 -1.3594848e-05 2.1270217e-05 3.13127e-05 -8.1969433 0 667820 -8.1969433 -8.1969433 -2.5528415e-05 7.229881e-08 -2.2404212e-06 -7.4417121e-05 -8.1969433 0 Loop time of 6.32279 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19677360176 -8.19694325904 -8.19694325904 Force two-norm initial, final = 0.0530299 2.31834e-07 Force max component initial, final = 0.0444026 1.99745e-07 Final line search alpha, max atom move = 0.5 9.98725e-08 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8733 | 5.8733 | 5.8733 | 0.0 | 92.89 Neigh | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.69 Comm | 0.096403 | 0.096403 | 0.096403 | 0.0 | 1.52 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.01 Other | | 0.3087 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 667820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667820 -8.1933288 -8.1933288 6.7286414 -5.5666618 7.0218312 18.730755 -8.1933288 0 667900 -8.1935377 -8.1935377 0.19428692 -0.63275901 0.34412315 0.87149661 -8.1935377 0 668000 -8.1935392 -8.1935392 0.092787115 0.00050579044 0.13522542 0.14263014 -8.1935392 0 668100 -8.1935394 -8.1935394 -0.034775305 -0.16513183 -0.021857895 0.082663804 -8.1935394 0 668200 -8.1935395 -8.1935395 -0.0060145789 -0.0059336682 -0.0076789524 -0.0044311162 -8.1935395 0 668300 -8.1935395 -8.1935395 -0.00064111394 -0.002730188 0.00072833623 7.8509949e-05 -8.1935395 0 668400 -8.1935395 -8.1935395 -6.3360361e-06 -2.2717248e-05 5.7574712e-05 -5.3865572e-05 -8.1935395 0 668500 -8.1935395 -8.1935395 3.4437325e-05 3.7134026e-06 2.4336243e-05 7.526233e-05 -8.1935395 0 668526 -8.1935395 -8.1935395 -1.4222735e-08 -2.235581e-08 -5.596368e-11 -2.0256432e-08 -8.1935395 0 Loop time of 11.2436 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19332875619 -8.19353948139 -8.19353948139 Force two-norm initial, final = 0.0568936 8.12624e-09 Force max component initial, final = 0.0502904 2.50521e-09 Final line search alpha, max atom move = 0.5 1.2526e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.577 | 10.577 | 10.577 | 0.0 | 94.07 Neigh | 0.044977 | 0.044977 | 0.044977 | 0.0 | 0.40 Comm | 0.16538 | 0.16538 | 0.16538 | 0.0 | 1.47 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.01 Other | | 0.4541 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 668526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668526 -8.1901047 -8.1901047 6.4374792 -4.5746952 5.9304013 17.956731 -8.1901047 0 668600 -8.1902935 -8.1902935 -0.28322536 -1.0673246 -0.091402657 0.30905122 -8.1902935 0 668700 -8.1902966 -8.1902966 -0.011698334 -0.010875932 -0.0021261547 -0.022092916 -8.1902966 0 668800 -8.1902966 -8.1902966 -0.014048346 -0.011526998 -0.028510513 -0.0021075256 -8.1902966 0 668900 -8.1902966 -8.1902966 -0.0039504873 -0.0011564441 -0.019324603 0.0086295848 -8.1902966 0 669000 -8.1902966 -8.1902966 -0.0022497321 -0.0023727419 -0.0014125923 -0.0029638622 -8.1902966 0 669100 -8.1902966 -8.1902966 2.5417401e-05 -6.0976309e-06 0.00021677884 -0.00013442901 -8.1902966 0 669122 -8.1902966 -8.1902966 -6.6304225e-06 0.00059412618 -0.00019315473 -0.00042086271 -8.1902966 0 Loop time of 9.56726 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19010466287 -8.19029662591 -8.19029662591 Force two-norm initial, final = 0.0533641 2.04144e-06 Force max component initial, final = 0.0482249 1.59619e-06 Final line search alpha, max atom move = 1 1.59619e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9321 | 8.9321 | 8.9321 | 0.0 | 93.36 Neigh | 0.13179 | 0.13179 | 0.13179 | 0.0 | 1.38 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 1.22 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.23 Other | | 0.3646 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 669122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669122 -8.1873721 -8.1873721 5.5263607 -3.5883188 4.6883186 15.479082 -8.1873721 0 669200 -8.1875134 -8.1875134 0.087828792 0.15044983 -0.071619245 0.18465579 -8.1875134 0 669300 -8.187514 -8.187514 0.026353719 0.033897277 -0.0044037588 0.04956764 -8.187514 0 669400 -8.1875142 -8.1875142 0.081856959 0.14762482 0.080790771 0.017155283 -8.1875142 0 669500 -8.1875144 -8.1875144 -0.036316352 -0.046972107 -0.025942848 -0.036034101 -8.1875144 0 669600 -8.1875144 -8.1875144 -0.001656139 -0.005635971 0.00091621702 -0.00024866311 -8.1875144 0 669627 -8.1875144 -8.1875144 -0.00036563376 0.00011066048 -0.0008069944 -0.00040056735 -8.1875144 0 Loop time of 8.06211 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18737206018 -8.18751442047 -8.18751442047 Force two-norm initial, final = 0.0454596 2.74958e-06 Force max component initial, final = 0.0415817 2.16825e-06 Final line search alpha, max atom move = 1 2.16825e-06 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5495 | 7.5495 | 7.5495 | 0.0 | 93.64 Neigh | 0.027423 | 0.027423 | 0.027423 | 0.0 | 0.34 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 1.71 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.01 Other | | 0.3462 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 669627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669627 -8.1852734 -8.1852734 4.2901341 -2.5998384 3.4586816 12.011559 -8.1852734 0 669700 -8.1853586 -8.1853586 -0.054341431 -0.54842072 0.28131543 0.10408099 -8.1853586 0 669800 -8.1853596 -8.1853596 0.0076032856 -0.02115545 0.075584517 -0.03161921 -8.1853596 0 669900 -8.1853596 -8.1853596 -0.0057269095 0.010720978 -0.0015508187 -0.026350888 -8.1853596 0 670000 -8.1853596 -8.1853596 -0.00058193372 -0.00072899301 0.0012838995 -0.0023007077 -8.1853596 0 670100 -8.1853596 -8.1853596 -0.0017965069 -0.0026734181 -0.0032849639 0.0005688613 -8.1853596 0 670107 -8.1853596 -8.1853596 -4.4847792e-05 -0.0010585243 -2.7008192e-05 0.00095098907 -8.1853596 0 Loop time of 7.61532 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 = -8.18527337909 -8.1853596254 -8.1853596254 Force two-norm initial, final = 0.0350423 3.97152e-06 Force max component initial, final = 0.0322742 2.84484e-06 Final line search alpha, max atom move = 1 2.84484e-06 Iterations, force evaluations = 480 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2186 | 7.2186 | 7.2186 | 0.0 | 94.79 Neigh | 0.067785 | 0.067785 | 0.067785 | 0.0 | 0.89 Comm | 0.11572 | 0.11572 | 0.11572 | 0.0 | 1.52 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.212 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 670107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670107 -8.1838775 -8.1838775 2.8783625 -1.6666214 2.2565898 8.0451191 -8.1838775 0 670200 -8.1839148 -8.1839148 0.20738018 0.03685446 0.27427588 0.31101021 -8.1839148 0 670300 -8.1839162 -8.1839162 -0.082566561 0.034612898 -0.060761391 -0.22155119 -8.1839162 0 670400 -8.1839165 -8.1839165 0.084467249 0.055303986 0.065834403 0.13226336 -8.1839165 0 670500 -8.1839166 -8.1839166 0.019001231 -0.010354651 0.025533909 0.041824435 -8.1839166 0 670600 -8.1839166 -8.1839166 0.0027832871 0.011405007 -0.0015088428 -0.0015463025 -8.1839166 0 670646 -8.1839166 -8.1839166 7.0096468e-05 0.00015089723 6.133021e-05 -1.9380374e-06 -8.1839166 0 Loop time of 8.57965 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 = -8.18387749183 -8.1839166485 -8.1839166485 Force two-norm initial, final = 0.02339 5.07784e-07 Force max component initial, final = 0.0216206 4.05586e-07 Final line search alpha, max atom move = 1 4.05586e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9594 | 7.9594 | 7.9594 | 0.0 | 92.77 Neigh | 0.025695 | 0.025695 | 0.025695 | 0.0 | 0.30 Comm | 0.20355 | 0.20355 | 0.20355 | 0.0 | 2.37 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.01 Other | | 0.3898 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 670646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670646 -8.1832147 -8.1832147 1.4003036 -0.77930031 1.0982921 3.8819191 -8.1832147 0 670700 -8.1832238 -8.1832238 -0.017739603 -0.0081339269 -0.042834552 -0.0022503296 -8.1832238 0 670800 -8.183224 -8.183224 0.0072972972 0.011935925 0.0016736625 0.0082823046 -8.183224 0 670900 -8.183224 -8.183224 -0.0037356603 0.009924428 -0.016294047 -0.0048373615 -8.183224 0 671000 -8.183224 -8.183224 -3.5900024e-05 -3.3540151e-05 -4.0077847e-05 -3.4082073e-05 -8.183224 0 671100 -8.183224 -8.183224 5.2872339e-06 -9.9403737e-06 4.1727979e-06 2.1629277e-05 -8.183224 0 671133 -8.183224 -8.183224 -4.8991918e-06 -6.1678216e-06 -6.3966203e-06 -2.1331336e-06 -8.183224 0 Loop time of 7.72278 on 1 procs for 487 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 = -8.18321470815 -8.18322402358 -8.18322402358 Force two-norm initial, final = 0.0112829 2.48152e-08 Force max component initial, final = 0.0104336 1.71935e-08 Final line search alpha, max atom move = 1 1.71935e-08 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2353 | 7.2353 | 7.2353 | 0.0 | 93.69 Neigh | 0.018919 | 0.018919 | 0.018919 | 0.0 | 0.24 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 1.82 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.327 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 671133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671133 -8.1832961 -8.1832961 -0.12543059 0.054311468 -0.095507998 -0.33509525 -8.1832961 0 671200 -8.1832961 -8.1832961 -0.0040949038 0.0067143125 -0.014886335 -0.0041126887 -8.1832961 0 671250 -8.1832961 -8.1832961 -0.00012686835 -0.00011417557 -0.00063855945 0.00037212998 -8.1832961 0 Loop time of 1.84172 on 1 procs for 117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18329608294 -8.18329613528 -8.18329613528 Force two-norm initial, final = 0.000960549 2.56858e-06 Force max component initial, final = 0.00090071 1.71639e-06 Final line search alpha, max atom move = 1 1.71639e-06 Iterations, force evaluations = 117 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7225 | 1.7225 | 1.7225 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024657 | 0.024657 | 0.024657 | 0.0 | 1.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Other | | 0.09432 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 671250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671250 -8.1841199 -8.1841199 -1.6029386 0.86647565 -1.2416047 -4.4336867 -8.1841199 0 671300 -8.1841315 -8.1841315 -0.015088564 0.035803971 -0.013849411 -0.067220253 -8.1841315 0 671400 -8.1841318 -8.1841318 0.062916311 0.0089138331 0.077683275 0.10215182 -8.1841318 0 671500 -8.1841318 -8.1841318 -0.02424055 -0.016587413 -0.067854383 0.011720146 -8.1841318 0 671600 -8.1841319 -8.1841319 -0.00094652256 -0.002164302 0.0084536615 -0.0091289271 -8.1841319 0 671700 -8.1841319 -8.1841319 -9.4941254e-05 -0.00010067785 0.0010933033 -0.0012774492 -8.1841319 0 671750 -8.1841319 -8.1841319 -8.9492808e-05 -0.00014464435 -0.00013580928 1.1975209e-05 -8.1841319 0 Loop time of 7.92361 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18411987199 -8.18413190189 -8.18413190189 Force two-norm initial, final = 0.0128489 7.19802e-07 Force max component initial, final = 0.0119173 3.88757e-07 Final line search alpha, max atom move = 1 3.88757e-07 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4342 | 7.4342 | 7.4342 | 0.0 | 93.82 Neigh | 0.0025909 | 0.0025909 | 0.0025909 | 0.0 | 0.03 Comm | 0.099749 | 0.099749 | 0.099749 | 0.0 | 1.26 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.01 Other | | 0.3858 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 671750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671750 -8.1856719 -8.1856719 -2.9949518 1.6470188 -2.3073804 -8.3244938 -8.1856719 0 671800 -8.1857148 -8.1857148 -0.38203443 0.068819576 -0.62174778 -0.59317507 -8.1857148 0 671900 -8.1857153 -8.1857153 -0.037062299 -0.032520913 -0.026961524 -0.05170446 -8.1857153 0 672000 -8.1857153 -8.1857153 0.010433676 -0.014817917 -0.001887945 0.048006889 -8.1857153 0 672100 -8.1857154 -8.1857154 0.0048561909 0.010454689 0.012672164 -0.0085582799 -8.1857154 0 672200 -8.1857154 -8.1857154 -0.0036181684 0.0066351889 -0.0026312729 -0.014858421 -8.1857154 0 672300 -8.1857154 -8.1857154 -0.0004539106 -0.0015964452 -0.0013702025 0.0016049159 -8.1857154 0 672334 -8.1857154 -8.1857154 0.000208541 0.00017693751 0.0002944342 0.00015425128 -8.1857154 0 Loop time of 9.28888 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 = -8.18567190015 -8.1857153636 -8.1857153636 Force two-norm initial, final = 0.0241236 1.03142e-06 Force max component initial, final = 0.0223738 7.9126e-07 Final line search alpha, max atom move = 1 7.9126e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6788 | 8.6788 | 8.6788 | 0.0 | 93.43 Neigh | 0.027258 | 0.027258 | 0.027258 | 0.0 | 0.29 Comm | 0.062957 | 0.062957 | 0.062957 | 0.0 | 0.68 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.01 Other | | 0.5184 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 672334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672334 -8.1879111 -8.1879111 -4.2876193 2.3924308 -3.362202 -11.893087 -8.1879111 0 672400 -8.1879985 -8.1879985 0.1690345 0.37723727 -0.27122393 0.40109016 -8.1879985 0 672500 -8.1880006 -8.1880006 0.049660615 -0.055695987 0.10592954 0.098748292 -8.1880006 0 672600 -8.1880012 -8.1880012 0.023458179 0.064066921 0.024956495 -0.018648879 -8.1880012 0 672700 -8.1880014 -8.1880014 0.036836239 -0.023648251 0.054137931 0.080019037 -8.1880014 0 672800 -8.1880014 -8.1880014 0.0002849897 0.00025480702 -0.00053864651 0.0011388086 -8.1880014 0 672900 -8.1880014 -8.1880014 4.4018402e-05 -9.0241217e-05 2.1707329e-05 0.00020058909 -8.1880014 0 673000 -8.1880014 -8.1880014 -9.7690766e-07 -4.8353101e-05 -0.00014767058 0.00019309295 -8.1880014 0 673015 -8.1880014 -8.1880014 -3.090108e-05 -2.9848281e-05 -0.00010197118 3.9116218e-05 -8.1880014 0 Loop time of 10.818 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18791106317 -8.18800137987 -8.18800137987 Force two-norm initial, final = 0.0345297 3.05281e-07 Force max component initial, final = 0.0319609 2.73986e-07 Final line search alpha, max atom move = 1 2.73986e-07 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8326 | 9.8326 | 9.8326 | 0.0 | 90.89 Neigh | 0.028497 | 0.028497 | 0.028497 | 0.0 | 0.26 Comm | 0.20545 | 0.20545 | 0.20545 | 0.0 | 1.90 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.01 Other | | 0.7497 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673015 -8.1907551 -8.1907551 -5.3097708 3.241051 -4.403517 -14.766847 -8.1907551 0 673100 -8.1908972 -8.1908972 0.2147441 0.32847392 0.11749479 0.19826359 -8.1908972 0 673200 -8.1908977 -8.1908977 0.015175418 0.034696003 -0.026090499 0.03692075 -8.1908977 0 673300 -8.1908977 -8.1908977 0.0021251441 0.033644802 -0.0097103214 -0.017559048 -8.1908977 0 673400 -8.1908977 -8.1908977 -0.0022509254 0.00051107724 -0.0089269176 0.0016630642 -8.1908977 0 673500 -8.1908977 -8.1908977 0.00046279954 -0.0057576456 0.0006107917 0.0065352525 -8.1908977 0 673600 -8.1908977 -8.1908977 -0.0018300634 -0.0036774578 0.0042597841 -0.0060725167 -8.1908977 0 673700 -8.1908977 -8.1908977 0.00025422361 0.00094044582 -0.00014690219 -3.0872781e-05 -8.1908977 0 673773 -8.1908977 -8.1908977 -1.1875091e-06 5.6843491e-06 -7.0115813e-06 -2.235295e-06 -8.1908977 0 Loop time of 12.0659 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19075505814 -8.19089773308 -8.19089773308 Force two-norm initial, final = 0.0431871 3.77128e-07 Force max component initial, final = 0.039676 8.14376e-08 Final line search alpha, max atom move = 0.5 4.07188e-08 Iterations, force evaluations = 758 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.116 | 11.116 | 11.116 | 0.0 | 92.13 Neigh | 0.082971 | 0.082971 | 0.082971 | 0.0 | 0.69 Comm | 0.1715 | 0.1715 | 0.1715 | 0.0 | 1.42 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.18 Other | | 0.673 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 673773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673773 -8.1940397 -8.1940397 -6.0120762 4.0801146 -5.4469154 -16.669428 -8.1940397 0 673800 -8.1942105 -8.1942105 -0.65704551 -0.046115688 -0.26045639 -1.6645644 -8.1942105 0 673900 -8.1942234 -8.1942234 -0.20464887 0.027210905 -0.051561685 -0.58959584 -8.1942234 0 674000 -8.1942249 -8.1942249 0.042091646 0.04002192 0.1354517 -0.049198681 -8.1942249 0 674100 -8.1942252 -8.1942252 0.088331928 -0.040924559 0.10214488 0.20377546 -8.1942252 0 674200 -8.1942255 -8.1942255 0.0063362145 0.0058397443 -0.022997196 0.036166095 -8.1942255 0 674300 -8.1942255 -8.1942255 -0.016903217 -0.035962817 -0.00081357584 -0.013933257 -8.1942255 0 674400 -8.1942255 -8.1942255 -0.00023619677 0.00063365136 -0.00027516724 -0.0010670744 -8.1942255 0 674479 -8.1942255 -8.1942255 -1.533157e-06 -1.5879574e-06 -9.4832885e-07 -2.0631848e-06 -8.1942255 0 Loop time of 11.2519 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19403968626 -8.19422554291 -8.19422554291 Force two-norm initial, final = 0.0493631 1.94304e-07 Force max component initial, final = 0.0447772 4.2604e-08 Final line search alpha, max atom move = 0.5 2.1302e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 94.48 Neigh | 0.032496 | 0.032496 | 0.032496 | 0.0 | 0.29 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 1.11 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.19 Other | | 0.4418 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 674479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674479 -8.1974631 -8.1974631 -6.1012183 5.0135435 -6.3522851 -16.964913 -8.1974631 0 674500 -8.1976354 -8.1976354 -4.3282484 -1.2463049 -5.927311 -5.8111293 -8.1976354 0 674600 -8.1976587 -8.1976587 -0.32284413 -0.52757797 -0.57322923 0.13227482 -8.1976587 0 674700 -8.1976593 -8.1976593 -0.0081923431 -0.083068495 -0.00033488253 0.058826348 -8.1976593 0 674800 -8.1976594 -8.1976594 -3.7650959e-05 -0.007959697 0.0040840785 0.0037626656 -8.1976594 0 674900 -8.1976594 -8.1976594 -4.0690749e-05 -7.5294117e-06 -6.3660961e-05 -5.0881874e-05 -8.1976594 0 674957 -8.1976594 -8.1976594 2.3068967e-05 3.349659e-05 1.5037415e-05 2.0672896e-05 -8.1976594 0 Loop time of 7.61184 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19746314007 -8.19765938565 -8.19765938565 Force two-norm initial, final = 0.0514863 1.18088e-07 Force max component initial, final = 0.0455588 8.99157e-08 Final line search alpha, max atom move = 1 8.99157e-08 Iterations, force evaluations = 478 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3246 | 7.3246 | 7.3246 | 0.0 | 96.23 Neigh | 0.023702 | 0.023702 | 0.023702 | 0.0 | 0.31 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 0.50 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.01 Other | | 0.224 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 11 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 : 674957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674957 -8.2005129 -8.2005129 -5.2761752 5.9858343 -7.0204181 -14.793942 -8.2005129 0 675000 -8.2006587 -8.2006587 0.69698864 0.41814539 0.93793327 0.73488726 -8.2006587 0 675100 -8.2006646 -8.2006646 0.09337558 0.054749978 0.036894834 0.18848193 -8.2006646 0 675200 -8.2006647 -8.2006647 0.020333447 0.018670272 0.015112857 0.027217212 -8.2006647 0 675300 -8.2006647 -8.2006647 0.03934807 0.071172601 0.038700137 0.0081714712 -8.2006647 0 675400 -8.2006647 -8.2006647 -0.00019373752 -0.0016842313 -0.0017862604 0.0028892791 -8.2006647 0 675500 -8.2006647 -8.2006647 -0.00018682632 -0.00051775606 -0.00048406682 0.00044134392 -8.2006647 0 675510 -8.2006647 -8.2006647 -8.8346661e-05 0.00021803931 0.00024331631 -0.0007263956 -8.2006647 0 Loop time of 8.834 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 = -8.200512874 -8.20066473838 -8.20066473838 Force two-norm initial, final = 0.0476534 2.40103e-06 Force max component initial, final = 0.0397183 1.95033e-06 Final line search alpha, max atom move = 1 1.95033e-06 Iterations, force evaluations = 553 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3021 | 8.3021 | 8.3021 | 0.0 | 93.98 Neigh | 0.085595 | 0.085595 | 0.085595 | 0.0 | 0.97 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 1.57 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.01 Other | | 0.3059 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 675510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675510 -8.2024409 -8.2024409 -3.1894004 6.8790869 -7.2701881 -9.1771 -8.2024409 0 675600 -8.2025005 -8.2025005 0.2347647 -0.18199845 0.10088536 0.78540719 -8.2025005 0 675700 -8.2025018 -8.2025018 0.020545962 0.021221004 0.0091596803 0.031257203 -8.2025018 0 675800 -8.2025019 -8.2025019 0.018905845 -0.0028595216 0.0046523273 0.054924729 -8.2025019 0 675900 -8.2025019 -8.2025019 0.00067913562 -0.0027184036 0.0004426425 0.0043131679 -8.2025019 0 676000 -8.2025019 -8.2025019 0.00026635476 -0.00044366733 0.00085627101 0.00038646059 -8.2025019 0 676058 -8.2025019 -8.2025019 -1.4043316e-06 7.1897094e-06 -1.2358352e-05 9.5564742e-07 -8.2025019 0 Loop time of 8.6787 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 = -8.20244089335 -8.2025019064 -8.2025019064 Force two-norm initial, final = 0.0368754 4.31079e-08 Force max component initial, final = 0.0246329 3.3174e-08 Final line search alpha, max atom move = 1 3.3174e-08 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0504 | 8.0504 | 8.0504 | 0.0 | 92.76 Neigh | 0.022996 | 0.022996 | 0.022996 | 0.0 | 0.26 Comm | 0.15896 | 0.15896 | 0.15896 | 0.0 | 1.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.01 Other | | 0.4449 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 676058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676058 -8.2023877 -8.2023877 0.31153182 7.4115561 -6.9040807 0.4271201 -8.2023877 0 676100 -8.2023918 -8.2023918 0.02549923 0.005821441 0.039108866 0.031567384 -8.2023918 0 676200 -8.2023918 -8.2023918 8.5634404e-05 -5.6421531e-05 0.00016368919 0.00014963556 -8.2023918 0 676300 -8.2023918 -8.2023918 4.5125117e-06 3.5950341e-06 4.9084127e-06 5.0340881e-06 -8.2023918 0 676353 -8.2023918 -8.2023918 -5.3235238e-07 -1.1872642e-06 -1.1800025e-07 -2.917927e-07 -8.2023918 0 Loop time of 4.66811 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20238769508 -8.202391843 -8.202391843 Force two-norm initial, final = 0.0272099 3.42654e-09 Force max component initial, final = 0.0198913 3.18577e-09 Final line search alpha, max atom move = 1 3.18577e-09 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6243 | 4.6243 | 4.6243 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 0.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.01 Other | | 0.03245 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 676353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676353 -8.1997762 -8.1997762 4.8513075 7.3018957 -5.8982712 13.150298 -8.1997762 0 676400 -8.199882 -8.199882 -0.053664008 -0.029422811 -0.062860607 -0.068708605 -8.199882 0 676500 -8.1998847 -8.1998847 -0.02515294 0.027996203 0.010262819 -0.11371784 -8.1998847 0 676600 -8.199885 -8.199885 -0.015443604 0.044993318 -0.07340355 -0.017920579 -8.199885 0 676700 -8.199885 -8.199885 -0.010124959 -0.0026230306 -0.0072950817 -0.020456764 -8.199885 0 676800 -8.199885 -8.199885 -0.0015437576 0.00014803072 0.0016646745 -0.0064439781 -8.199885 0 676900 -8.199885 -8.199885 -0.00040575425 0.00020761554 0.00031911554 -0.0017439938 -8.199885 0 677000 -8.199885 -8.199885 -0.00023605347 0.00083870976 0.00051729255 -0.0020641627 -8.199885 0 677022 -8.199885 -8.199885 -0.0003764963 -0.00046433277 -0.00045305509 -0.00021210104 -8.199885 0 Loop time of 10.6106 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19977619345 -8.19988501727 -8.19988501727 Force two-norm initial, final = 0.0440966 1.94697e-06 Force max component initial, final = 0.0352935 1.24627e-06 Final line search alpha, max atom move = 1 1.24627e-06 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9713 | 9.9713 | 9.9713 | 0.0 | 93.98 Neigh | 0.027066 | 0.027066 | 0.027066 | 0.0 | 0.26 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 1.55 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.01 Other | | 0.4465 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 677022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677022 -8.1947638 -8.1947638 9.4788834 6.5033431 -4.3677723 26.301079 -8.1947638 0 677100 -8.1951619 -8.1951619 0.20228464 -0.12254356 -0.073689367 0.80308684 -8.1951619 0 677200 -8.1951656 -8.1951656 0.032691279 0.0025493538 0.074382227 0.021142257 -8.1951656 0 677300 -8.1951657 -8.1951657 0.017726514 0.054205185 -0.003194663 0.0021690206 -8.1951657 0 677400 -8.1951657 -8.1951657 -0.0013640388 -0.0037463504 -0.0026785674 0.0023328014 -8.1951657 0 677500 -8.1951657 -8.1951657 -0.0028629934 -0.0052977101 -0.0017007339 -0.0015905362 -8.1951657 0 677600 -8.1951657 -8.1951657 0.00098173009 0.00049685416 0.0018873874 0.00056094876 -8.1951657 0 677700 -8.1951657 -8.1951657 -0.0012826133 -0.0024215861 -0.0011447428 -0.00028151105 -8.1951657 0 677800 -8.1951657 -8.1951657 -7.4234433e-05 -5.930136e-05 -4.7830728e-05 -0.00011557121 -8.1951657 0 677831 -8.1951657 -8.1951657 0.00011005931 0.00028179468 -1.9097421e-06 5.0292982e-05 -8.1951657 0 Loop time of 12.8336 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.194763772 -8.19516569114 -8.19516569114 Force two-norm initial, final = 0.0753739 7.7409e-07 Force max component initial, final = 0.0706012 7.5669e-07 Final line search alpha, max atom move = 1 7.5669e-07 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.91 | 11.91 | 11.91 | 0.0 | 92.80 Neigh | 0.054215 | 0.054215 | 0.054215 | 0.0 | 0.42 Comm | 0.20639 | 0.20639 | 0.20639 | 0.0 | 1.61 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.17 Other | | 0.6411 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 677831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677831 -8.1882214 -8.1882214 12.925094 4.9930208 -2.7894053 36.571666 -8.1882214 0 677900 -8.188949 -8.188949 0.074581311 0.10297267 0.032838339 0.087932922 -8.188949 0 678000 -8.1889543 -8.1889543 -0.020378022 -0.031117989 0.0081964316 -0.038212508 -8.1889543 0 678100 -8.1889544 -8.1889544 -0.012025611 0.0097837945 -0.0074535913 -0.038407037 -8.1889544 0 678200 -8.1889545 -8.1889545 8.200798e-05 0.00035066027 0.00047161094 -0.00057624727 -8.1889545 0 678298 -8.1889545 -8.1889545 5.184451e-05 -0.00020853399 -0.00042238437 0.00078645189 -8.1889545 0 Loop time of 7.4496 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 = -8.18822139395 -8.18895446101 -8.18895446101 Force two-norm initial, final = 0.101791 2.5229e-06 Force max component initial, final = 0.0982058 2.11164e-06 Final line search alpha, max atom move = 1 2.11164e-06 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9327 | 6.9327 | 6.9327 | 0.0 | 93.06 Neigh | 0.073254 | 0.073254 | 0.073254 | 0.0 | 0.98 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 1.51 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.041811 | 0.041811 | 0.041811 | 0.0 | 0.56 Other | | 0.2892 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 678298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678298 -8.1811698 -8.1811698 14.637187 3.187401 -1.5091714 42.233331 -8.1811698 0 678300 -8.181225 -8.181225 -0.32187238 1.9598103 2.566225 -5.4916524 -8.181225 0 678400 -8.182101 -8.182101 -0.081825318 0.48864257 -0.16824563 -0.56587289 -8.182101 0 678500 -8.1821056 -8.1821056 -0.12231202 -0.061433495 -0.1631591 -0.14234347 -8.1821056 0 678600 -8.1821062 -8.1821062 -0.014163249 -0.035252365 0.03294618 -0.040183563 -8.1821062 0 678700 -8.1821065 -8.1821065 -0.067685184 -0.084550909 -0.097151349 -0.021353295 -8.1821065 0 678800 -8.1821065 -8.1821065 -0.0007131459 -0.00013079918 -0.0039986173 0.0019899787 -8.1821065 0 678900 -8.1821065 -8.1821065 0.0022273253 0.00012822742 0.0003652455 0.0061885029 -8.1821065 0 679000 -8.1821065 -8.1821065 -0.0003578209 -0.00050001028 -0.0003680034 -0.00020544902 -8.1821065 0 679077 -8.1821065 -8.1821065 -6.1587457e-05 -7.4448437e-05 -2.9227481e-05 -8.1086452e-05 -8.1821065 0 Loop time of 12.4232 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18116982138 -8.18210653933 -8.18210653933 Force two-norm initial, final = 0.116562 4.0784e-07 Force max component initial, final = 0.113465 2.17829e-07 Final line search alpha, max atom move = 1 2.17829e-07 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 92.41 Neigh | 0.059372 | 0.059372 | 0.059372 | 0.0 | 0.48 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 1.07 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.01 Other | | 0.7489 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 679077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679077 -8.1743309 -8.1743309 14.778093 1.4525348 -0.63108395 43.512827 -8.1743309 0 679100 -8.1752129 -8.1752129 -1.4611025 -2.0659253 -1.6689139 -0.64846838 -8.1752129 0 679200 -8.1752828 -8.1752828 0.42465159 0.1093503 0.33260361 0.83200086 -8.1752828 0 679300 -8.1752855 -8.1752855 0.17913854 -0.008715 0.28251959 0.26361105 -8.1752855 0 679400 -8.1752889 -8.1752889 0.24060236 0.15926164 0.19684345 0.36570201 -8.1752889 0 679500 -8.1753011 -8.1753011 -0.0076708562 0.037444108 -0.07542311 0.014966433 -8.1753011 0 679600 -8.1753012 -8.1753012 0.0016535122 0.0028729111 -0.0070379692 0.0091255948 -8.1753012 0 679700 -8.1753012 -8.1753012 0.0062480122 0.012964066 -0.014283013 0.020062983 -8.1753012 0 679800 -8.1753012 -8.1753012 -0.0004575946 -0.0015641474 -0.0020293911 0.0022207547 -8.1753012 0 679900 -8.1753012 -8.1753012 0.00012744527 0.00072350114 0.00011115845 -0.00045232378 -8.1753012 0 680000 -8.1753012 -8.1753012 1.000822e-05 -1.8984116e-05 1.1869275e-05 3.7139503e-05 -8.1753012 0 680045 -8.1753012 -8.1753012 4.048187e-07 6.3153136e-07 3.632316e-07 2.1969312e-07 -8.1753012 0 Loop time of 15.354 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 = -8.17433092549 -8.17530117795 -8.17530117795 Force two-norm initial, final = 0.11975 2.20105e-09 Force max component initial, final = 0.11697 1.6989e-09 Final line search alpha, max atom move = 1 1.6989e-09 Iterations, force evaluations = 968 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.47 | 14.47 | 14.47 | 0.0 | 94.24 Neigh | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.75 Comm | 0.17106 | 0.17106 | 0.17106 | 0.0 | 1.11 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.01 Other | | 0.596 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 680045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680045 -8.1680825 -8.1680825 13.865773 0.033685529 -0.099412563 41.663046 -8.1680825 0 680100 -8.1689378 -8.1689378 0.047918402 3.1234966 -3.3830091 0.40326771 -8.1689378 0 680200 -8.1689628 -8.1689628 0.20741411 0.37046709 0.11943683 0.1323384 -8.1689628 0 680300 -8.1689629 -8.1689629 -0.0012961341 0.0022241663 -0.0018677069 -0.0042448618 -8.1689629 0 680400 -8.1689629 -8.1689629 0.000174502 0.0001728322 0.00018096618 0.00016970763 -8.1689629 0 680500 -8.1689629 -8.1689629 -6.9365879e-05 6.5983285e-06 -0.00015158527 -6.3110695e-05 -8.1689629 0 680565 -8.1689629 -8.1689629 4.1597833e-05 -4.1486651e-06 9.1234411e-05 3.7707754e-05 -8.1689629 0 Loop time of 8.26724 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 = -8.16808247541 -8.16896291931 -8.16896291931 Force two-norm initial, final = 0.114574 2.68287e-07 Force max component initial, final = 0.112066 2.45535e-07 Final line search alpha, max atom move = 1 2.45535e-07 Iterations, force evaluations = 520 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5729 | 7.5729 | 7.5729 | 0.0 | 91.60 Neigh | 0.070259 | 0.070259 | 0.070259 | 0.0 | 0.85 Comm | 0.11758 | 0.11758 | 0.11758 | 0.0 | 1.42 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.01 Other | | 0.5052 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 680565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680565 -8.1625734 -8.1625734 12.474293 -0.82061448 0.18989935 38.053595 -8.1625734 0 680600 -8.1632655 -8.1632655 -4.8848471 -2.5116936 -6.6457635 -5.4970844 -8.1632655 0 680700 -8.163307 -8.163307 0.00040159965 -0.015600332 -0.027537185 0.044342316 -8.163307 0 680800 -8.1633072 -8.1633072 0.00031026119 0.0019837161 -0.0014819329 0.00042900035 -8.1633072 0 680900 -8.1633072 -8.1633072 0.00031486724 0.0025754981 -0.002264863 0.0006339666 -8.1633072 0 681000 -8.1633072 -8.1633072 -0.0024503371 -0.0041443895 -0.00083432471 -0.002372297 -8.1633072 0 681100 -8.1633072 -8.1633072 -0.0017201538 -0.0032281655 4.6509049e-05 -0.001978805 -8.1633072 0 681200 -8.1633072 -8.1633072 -0.00015693891 0.00011775443 0.00021901226 -0.00080758343 -8.1633072 0 681235 -8.1633072 -8.1633072 -3.9962525e-05 -0.00025807209 -0.00030039588 0.0004385804 -8.1633072 0 Loop time of 10.6364 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16257337334 -8.16330723866 -8.16330723866 Force two-norm initial, final = 0.104662 1.60918e-06 Force max component initial, final = 0.102419 1.18038e-06 Final line search alpha, max atom move = 1 1.18038e-06 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.13 | 10.13 | 10.13 | 0.0 | 95.24 Neigh | 0.091463 | 0.091463 | 0.091463 | 0.0 | 0.86 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 1.01 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 0.3064 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 681235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681235 -8.1624313 -8.1624313 1.7291358 0.40158009 -0.55231998 5.3381472 -8.1624313 0 681300 -8.1624477 -8.1624477 0.13728382 -0.0025303056 0.094785912 0.31959586 -8.1624477 0 681400 -8.1624478 -8.1624478 0.001032163 0.00086507553 -0.0001961574 0.0024275708 -8.1624478 0 681500 -8.1624478 -8.1624478 -0.0047688657 -0.0045520522 -0.0041216789 -0.005632866 -8.1624478 0 681600 -8.1624478 -8.1624478 -0.00069468271 -0.0014125473 0.00013978019 -0.00081128103 -8.1624478 0 681700 -8.1624478 -8.1624478 -8.3917878e-05 0.00012226744 -0.00012736185 -0.00024665922 -8.1624478 0 681763 -8.1624478 -8.1624478 -5.631779e-05 0.00012880607 -0.00015631895 -0.0001414405 -8.1624478 0 Loop time of 8.31707 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16243134363 -8.16244778254 -8.16244778254 Force two-norm initial, final = 0.0147975 7.07408e-07 Force max component initial, final = 0.0143754 4.21001e-07 Final line search alpha, max atom move = 1 4.21001e-07 Iterations, force evaluations = 528 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9908 | 7.9908 | 7.9908 | 0.0 | 96.08 Neigh | 0.022988 | 0.022988 | 0.022988 | 0.0 | 0.28 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 0.23 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.01 Other | | 0.2825 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 681763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681763 -8.156986 -8.156986 10.890855 -1.2209535 0.21032834 33.683191 -8.156986 0 681800 -8.1575306 -8.1575306 -0.46245058 -0.62857891 -0.47605102 -0.28272181 -8.1575306 0 681900 -8.1575609 -8.1575609 -0.29132067 -0.30871213 -0.60582848 0.04057859 -8.1575609 0 682000 -8.1575622 -8.1575622 -0.20105806 -0.55813822 -0.018158476 -0.026877488 -8.1575622 0 682100 -8.1575628 -8.1575628 0.14286778 -0.01072725 0.24082465 0.19850596 -8.1575628 0 682200 -8.1575631 -8.1575631 -7.0344578e-05 -0.010283645 0.0098277547 0.00024485694 -8.1575631 0 682300 -8.1575631 -8.1575631 -0.0032219378 -0.0049397584 -0.0015284213 -0.0031976338 -8.1575631 0 682400 -8.1575631 -8.1575631 0.00029359677 0.00056330931 -4.7161283e-06 0.00032219714 -8.1575631 0 682479 -8.1575631 -8.1575631 -5.1789829e-07 1.7118576e-06 2.6246924e-06 -5.8902448e-06 -8.1575631 0 Loop time of 11.2942 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15698602276 -8.15756313461 -8.15756313461 Force two-norm initial, final = 0.0926738 6.05955e-08 Force max component initial, final = 0.0907155 1.58635e-08 Final line search alpha, max atom move = 0.5 7.93176e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8321 | 9.8321 | 9.8321 | 0.0 | 87.05 Neigh | 0.086751 | 0.086751 | 0.086751 | 0.0 | 0.77 Comm | 0.29563 | 0.29563 | 0.29563 | 0.0 | 2.62 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.042366 | 0.042366 | 0.042366 | 0.0 | 0.38 Other | | 1.037 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 682479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682479 -8.1530325 -8.1530325 9.2087187 -1.3978045 0.27604422 28.747916 -8.1530325 0 682500 -8.1534035 -8.1534035 -2.1005576 -4.3348528 -0.28692769 -1.6798923 -8.1534035 0 682600 -8.1534571 -8.1534571 -0.020113344 -0.20089805 0.27966245 -0.13910443 -8.1534571 0 682700 -8.1534575 -8.1534575 -0.0016198364 0.017884127 0.046743429 -0.069487065 -8.1534575 0 682800 -8.1534575 -8.1534575 0.0014652434 0.00026711891 0.0021850609 0.0019435503 -8.1534575 0 682900 -8.1534575 -8.1534575 -0.00087170864 -0.0016668811 -0.0053754831 0.0044272383 -8.1534575 0 682960 -8.1534575 -8.1534575 -0.00069611712 -0.001820772 -0.001323173 0.0010555935 -8.1534575 0 Loop time of 7.68525 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 = -8.15303245159 -8.15345751238 -8.15345751238 Force two-norm initial, final = 0.0791344 7.01851e-06 Force max component initial, final = 0.0774643 4.90875e-06 Final line search alpha, max atom move = 1 4.90875e-06 Iterations, force evaluations = 481 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0202 | 7.0202 | 7.0202 | 0.0 | 91.35 Neigh | 0.055814 | 0.055814 | 0.055814 | 0.0 | 0.73 Comm | 0.15376 | 0.15376 | 0.15376 | 0.0 | 2.00 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.4543 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682960 -8.1497995 -8.1497995 7.5844791 -1.3649894 0.28904384 23.829383 -8.1497995 0 683000 -8.1500688 -8.1500688 -0.39356695 0.89154315 -0.94172132 -1.1305227 -8.1500688 0 683100 -8.15009 -8.15009 0.2782248 -0.21566153 0.44167546 0.60866048 -8.15009 0 683200 -8.1500933 -8.1500933 -0.10627478 -0.27861611 -0.0060900572 -0.034118164 -8.1500933 0 683300 -8.1500945 -8.1500945 -0.18568572 -0.38860062 0.076084435 -0.24454097 -8.1500945 0 683400 -8.1500956 -8.1500956 0.00033799072 -0.0075802632 0.015111098 -0.0065168627 -8.1500956 0 683500 -8.1500956 -8.1500956 0.0018943975 0.0019908271 0.0025762868 0.0011160785 -8.1500956 0 683600 -8.1500956 -8.1500956 -8.5639896e-06 0.00033173249 -0.00039270622 3.5281759e-05 -8.1500956 0 683667 -8.1500956 -8.1500956 -7.5374079e-07 -4.950919e-07 -3.1298e-07 -1.4531505e-06 -8.1500956 0 Loop time of 11.2184 on 1 procs for 707 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 = -8.1497994976 -8.15009561225 -8.15009561225 Force two-norm initial, final = 0.0656242 7.09667e-08 Force max component initial, final = 0.0642404 1.70723e-08 Final line search alpha, max atom move = 0.5 8.53614e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.803 | 10.803 | 10.803 | 0.0 | 96.30 Neigh | 0.030013 | 0.030013 | 0.030013 | 0.0 | 0.27 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 0.24 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.3566 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 683667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683667 -8.1472404 -8.1472404 6.0504166 -1.1836352 0.27670313 19.058182 -8.1472404 0 683700 -8.1474225 -8.1474225 -1.4200373 -1.6855938 -1.0489879 -1.52553 -8.1474225 0 683800 -8.1474324 -8.1474324 -0.038715793 -0.22126723 0.054467921 0.050651934 -8.1474324 0 683900 -8.1474326 -8.1474326 -0.021852129 -0.0042902693 -0.071087803 0.0098216853 -8.1474326 0 684000 -8.1474326 -8.1474326 -0.044225614 -0.084428062 -0.035973114 -0.012275666 -8.1474326 0 684100 -8.1474326 -8.1474326 -0.00044923033 0.0025569251 -0.0018762195 -0.0020283966 -8.1474326 0 684200 -8.1474326 -8.1474326 -2.6100566e-06 7.2337495e-06 9.6607596e-07 -1.6029995e-05 -8.1474326 0 684228 -8.1474326 -8.1474326 -2.035369e-05 -2.3847875e-05 -3.5196631e-05 -2.0165639e-06 -8.1474326 0 Loop time of 8.90463 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 = -8.14724043428 -8.14743262734 -8.14743262734 Force two-norm initial, final = 0.0524996 1.15249e-07 Force max component initial, final = 0.0513982 9.49498e-08 Final line search alpha, max atom move = 1 9.49498e-08 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1375 | 8.1375 | 8.1375 | 0.0 | 91.38 Neigh | 0.028528 | 0.028528 | 0.028528 | 0.0 | 0.32 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 2.07 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.01 Other | | 0.5526 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 684228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684228 -8.1453087 -8.1453087 4.5346344 -0.99322654 0.23266281 14.364467 -8.1453087 0 684300 -8.1454195 -8.1454195 -0.090023519 -0.080213232 -0.050224409 -0.13963292 -8.1454195 0 684400 -8.1454202 -8.1454202 -0.0039680504 0.015358341 -0.018247145 -0.0090153471 -8.1454202 0 684500 -8.1454203 -8.1454203 -0.017157009 0.022340004 -0.004724782 -0.06908625 -8.1454203 0 684600 -8.1454203 -8.1454203 -0.01181268 -0.020204454 -0.012296705 -0.0029368804 -8.1454203 0 684700 -8.1454203 -8.1454203 0.0019129119 0.0022389412 0.0017094004 0.0017903939 -8.1454203 0 684800 -8.1454203 -8.1454203 -0.0016977701 -0.0015397244 -0.00043411864 -0.0031194673 -8.1454203 0 684900 -8.1454203 -8.1454203 0.00044695204 -0.00016409265 6.2870466e-05 0.0014420783 -8.1454203 0 684937 -8.1454203 -8.1454203 5.6625973e-07 5.4893867e-05 -6.1444454e-05 8.2493655e-06 -8.1454203 0 Loop time of 11.2562 on 1 procs for 709 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 = -8.14530867355 -8.14542030567 -8.14542030567 Force two-norm initial, final = 0.0395955 2.80139e-07 Force max component initial, final = 0.0387522 1.65801e-07 Final line search alpha, max atom move = 0.5 8.29006e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 92.52 Neigh | 0.067913 | 0.067913 | 0.067913 | 0.0 | 0.60 Comm | 0.16591 | 0.16591 | 0.16591 | 0.0 | 1.47 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.017894 | 0.017894 | 0.017894 | 0.0 | 0.16 Other | | 0.5902 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 684937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684937 -8.1439652 -8.1439652 3.078065 -0.81940168 0.16898532 9.8846114 -8.1439652 0 685000 -8.1440169 -8.1440169 0.36037655 0.069279743 0.36460836 0.64724155 -8.1440169 0 685100 -8.1440188 -8.1440188 -0.036677228 -0.13986539 -0.22348356 0.25331726 -8.1440188 0 685200 -8.1440193 -8.1440193 -0.085049259 -0.073000698 -0.13301923 -0.04912785 -8.1440193 0 685300 -8.1440194 -8.1440194 -0.008693261 -0.0012116427 0.0090454191 -0.033913559 -8.1440194 0 685400 -8.1440194 -8.1440194 0.0017733703 0.0045501859 -0.00078783394 0.001557759 -8.1440194 0 685430 -8.1440194 -8.1440194 1.9791497e-05 0.00014462898 6.3829157e-05 -0.00014908364 -8.1440194 0 Loop time of 7.80528 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14396523076 -8.14401939353 -8.14401939353 Force two-norm initial, final = 0.0272812 6.56137e-07 Force max component initial, final = 0.0266732 4.02299e-07 Final line search alpha, max atom move = 1 4.02299e-07 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4376 | 7.4376 | 7.4376 | 0.0 | 95.29 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 0.31 Comm | 0.13656 | 0.13656 | 0.13656 | 0.0 | 1.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.01 Other | | 0.2056 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 685430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685430 -8.1431834 -8.1431834 1.7912538 -0.47634763 0.12976306 5.7203461 -8.1431834 0 685500 -8.1432016 -8.1432016 0.10619909 0.088784267 0.18635309 0.043459908 -8.1432016 0 685600 -8.1432018 -8.1432018 0.037474556 0.054440919 0.077258519 -0.019275769 -8.1432018 0 685700 -8.1432019 -8.1432019 0.029153279 0.040811618 0.041805105 0.0048431137 -8.1432019 0 685800 -8.1432019 -8.1432019 -0.045472942 -0.030186532 -0.025308116 -0.080924177 -8.1432019 0 685900 -8.1432019 -8.1432019 0.00014246406 -0.0031658402 0.0063325406 -0.0027393082 -8.1432019 0 686000 -8.1432019 -8.1432019 0.001394227 0.0018764779 0.0015021917 0.00080401131 -8.1432019 0 686100 -8.1432019 -8.1432019 4.6718448e-05 5.5259002e-05 -3.1649499e-05 0.00011654584 -8.1432019 0 686125 -8.1432019 -8.1432019 1.7699828e-05 1.3690351e-05 5.1946791e-06 3.4214454e-05 -8.1432019 0 Loop time of 10.999 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 = -8.14318337671 -8.14320188105 -8.14320188105 Force two-norm initial, final = 0.0157913 1.03828e-07 Force max component initial, final = 0.0154388 9.23428e-08 Final line search alpha, max atom move = 1 9.23428e-08 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.205 | 10.205 | 10.205 | 0.0 | 92.79 Neigh | 0.024501 | 0.024501 | 0.024501 | 0.0 | 0.22 Comm | 0.15996 | 0.15996 | 0.15996 | 0.0 | 1.45 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.20 Other | | 0.5869 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 686125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686125 -8.1429519 -8.1429519 0.53593906 -0.17191714 0.067872347 1.711862 -8.1429519 0 686200 -8.1429536 -8.1429536 -0.042730783 -0.039669698 -0.026659903 -0.061862747 -8.1429536 0 686300 -8.1429536 -8.1429536 -0.00027044989 0.00012973209 0.00057616371 -0.0015172455 -8.1429536 0 686400 -8.1429536 -8.1429536 1.2654453e-05 1.3780515e-05 1.3715558e-05 1.0467288e-05 -8.1429536 0 686500 -8.1429536 -8.1429536 1.0015952e-05 1.6645917e-05 3.246925e-06 1.0155013e-05 -8.1429536 0 686532 -8.1429536 -8.1429536 -9.5087095e-06 -1.0634909e-05 -8.6001338e-06 -9.291086e-06 -8.1429536 0 Loop time of 6.41467 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14295190738 -8.14295359565 -8.14295359565 Force two-norm initial, final = 0.00473519 4.47623e-08 Force max component initial, final = 0.00462067 2.87068e-08 Final line search alpha, max atom move = 1 2.87068e-08 Iterations, force evaluations = 407 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8314 | 5.8314 | 5.8314 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 1.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.01 Other | | 0.4694 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 686532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686532 -8.14327 -8.14327 -0.68379222 0.12175677 0.0032728007 -2.1764062 -8.14327 0 686600 -8.1432727 -8.1432727 -5.1780909e-06 0.05312389 -0.013119692 -0.040019732 -8.1432727 0 686700 -8.1432728 -8.1432728 -0.019772893 -0.019569188 -0.0039429537 -0.035806538 -8.1432728 0 686800 -8.1432728 -8.1432728 -0.00015345305 0.0012452318 0.0062015901 -0.007907181 -8.1432728 0 686900 -8.1432728 -8.1432728 -0.001704174 0.0016385754 -0.0039802316 -0.0027708659 -8.1432728 0 686918 -8.1432728 -8.1432728 -0.00041967375 6.3586648e-05 -0.0011132636 -0.00020934424 -8.1432728 0 Loop time of 6.08875 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 = -8.14327000498 -8.14327278625 -8.14327278625 Force two-norm initial, final = 0.00599589 3.10267e-06 Force max component initial, final = 0.00587476 3.00491e-06 Final line search alpha, max atom move = 1 3.00491e-06 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8912 | 5.8912 | 5.8912 | 0.0 | 96.76 Neigh | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.02 Comm | 0.075169 | 0.075169 | 0.075169 | 0.0 | 1.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.1201 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 686918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686918 -8.1441414 -8.1441414 -1.8697809 0.41119659 -0.053256958 -5.9672824 -8.1441414 0 687000 -8.1441616 -8.1441616 -0.023357104 -0.039206458 -0.29273912 0.26187426 -8.1441616 0 687100 -8.1441625 -8.1441625 -0.051648691 -0.098829121 -0.22487185 0.16875489 -8.1441625 0 687200 -8.1441626 -8.1441626 -0.018273141 -0.040889506 -0.043981452 0.030051536 -8.1441626 0 687300 -8.1441627 -8.1441627 0.001662207 -0.0010906918 -0.00040243542 0.0064797482 -8.1441627 0 687400 -8.1441627 -8.1441627 -0.00047419277 -0.0015457934 -0.00016733588 0.000290551 -8.1441627 0 687500 -8.1441627 -8.1441627 -1.0516947e-05 -1.3091327e-05 -5.7043092e-06 -1.2755206e-05 -8.1441627 0 687600 -8.1441627 -8.1441627 2.2247794e-08 4.5228109e-09 1.0384676e-06 -9.7624705e-07 -8.1441627 0 687700 -8.1441627 -8.1441627 -6.4408601e-07 -1.1336502e-06 -7.677555e-08 -7.2183228e-07 -8.1441627 0 687800 -8.1441627 -8.1441627 5.2855327e-09 1.270569e-07 -1.6017799e-07 4.8977682e-08 -8.1441627 0 687900 -8.1441627 -8.1441627 4.9774635e-09 4.8143392e-09 6.6082751e-09 3.5097761e-09 -8.1441627 0 687956 -8.1441627 -8.1441627 2.084258e-10 -7.839419e-13 3.781671e-10 2.4789423e-10 -8.1441627 0 Loop time of 16.3887 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14414140519 -8.14416269611 -8.14416269611 Force two-norm initial, final = 0.0164527 1.32079e-12 Force max component initial, final = 0.0161068 1.02064e-12 Final line search alpha, max atom move = 1 1.02064e-12 Iterations, force evaluations = 1038 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.467 | 15.467 | 15.467 | 0.0 | 94.38 Neigh | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Comm | 0.21377 | 0.21377 | 0.21377 | 0.0 | 1.30 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0022111 | 0.0022111 | 0.0022111 | 0.0 | 0.01 Other | | 0.7037 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 687956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687956 -8.1455826 -8.1455826 -3.0420228 0.68877792 -0.099080416 -9.7157659 -8.1455826 0 688000 -8.1456379 -8.1456379 -0.22405974 -0.012638396 -0.3904706 -0.26907021 -8.1456379 0 688100 -8.1456397 -8.1456397 -0.073225835 0.0083842162 -0.07711875 -0.15094297 -8.1456397 0 688200 -8.1456399 -8.1456399 0.001772977 0.10018387 -0.053729329 -0.041135608 -8.1456399 0 688300 -8.14564 -8.14564 0.020872899 0.040669786 0.01066069 0.011288222 -8.14564 0 688400 -8.14564 -8.14564 0.00090456448 0.0014477043 0.0038363151 -0.002570326 -8.14564 0 688500 -8.14564 -8.14564 0.0016798093 0.0015777413 0.0024829432 0.00097874343 -8.14564 0 688600 -8.14564 -8.14564 0.00077145628 -3.1659413e-06 0.0018847913 0.00043274345 -8.14564 0 688662 -8.14564 -8.14564 -9.2793065e-08 6.2678699e-06 -4.9282158e-06 -1.6180333e-06 -8.14564 0 Loop time of 11.1947 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14558255332 -8.14563999181 -8.14563999181 Force two-norm initial, final = 0.026789 2.62553e-07 Force max component initial, final = 0.0262217 6.54872e-08 Final line search alpha, max atom move = 0.5 3.27436e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.003 | 10.003 | 10.003 | 0.0 | 89.35 Neigh | 0.0040503 | 0.0040503 | 0.0040503 | 0.0 | 0.04 Comm | 0.31588 | 0.31588 | 0.31588 | 0.0 | 2.82 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.01 Other | | 0.8703 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 688662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688662 -8.1476207 -8.1476207 -4.2766063 0.83353105 -0.17157334 -13.491777 -8.1476207 0 688700 -8.1477272 -8.1477272 -0.034840555 0.032492653 -0.065003704 -0.072010612 -8.1477272 0 688800 -8.1477309 -8.1477309 -0.10492516 -0.13005551 -0.092967133 -0.091752827 -8.1477309 0 688900 -8.1477316 -8.1477316 -0.17390562 -0.25569901 -0.23793105 -0.028086803 -8.1477316 0 689000 -8.1477323 -8.1477323 -0.043191239 -0.049278195 -0.017710724 -0.062584797 -8.1477323 0 689100 -8.1477331 -8.1477331 0.019796249 0.056472135 -0.034483066 0.037399678 -8.1477331 0 689200 -8.1477331 -8.1477331 0.015927536 0.051518699 -0.009125254 0.0053891641 -8.1477331 0 689300 -8.1477331 -8.1477331 0.007154961 0.014196386 -0.0017328158 0.009001313 -8.1477331 0 689400 -8.1477331 -8.1477331 0.00018377551 0.00099147777 -0.00029075112 -0.00014940013 -8.1477331 0 689500 -8.1477331 -8.1477331 6.1578749e-05 9.217509e-05 1.9102831e-05 7.3458326e-05 -8.1477331 0 689600 -8.1477331 -8.1477331 2.5712642e-05 3.865493e-05 2.2051159e-05 1.6431837e-05 -8.1477331 0 689601 -8.1477331 -8.1477331 -2.6801747e-05 3.8938158e-05 3.8602224e-05 -0.00015794562 -8.1477331 0 Loop time of 14.8543 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 = -8.14762073787 -8.1477331107 -8.1477331107 Force two-norm initial, final = 0.037174 4.53437e-07 Force max component initial, final = 0.036406 4.26193e-07 Final line search alpha, max atom move = 1 4.26193e-07 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 96.18 Neigh | 0.0054793 | 0.0054793 | 0.0054793 | 0.0 | 0.04 Comm | 0.19815 | 0.19815 | 0.19815 | 0.0 | 1.33 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.042851 | 0.042851 | 0.042851 | 0.0 | 0.29 Other | | 0.3213 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 689601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689601 -8.1502925 -8.1502925 -5.4403837 1.0222101 -0.19397312 -17.149388 -8.1502925 0 689700 -8.1504762 -8.1504762 0.13950864 0.38318441 0.30403625 -0.26869473 -8.1504762 0 689800 -8.1504776 -8.1504776 -0.0069021973 -0.18413559 -0.041180323 0.20460932 -8.1504776 0 689900 -8.1504777 -8.1504777 -0.02163006 0.013924433 0.016242765 -0.095057377 -8.1504777 0 690000 -8.1504778 -8.1504778 -0.0070560101 -0.020087255 0.058787176 -0.059867952 -8.1504778 0 690100 -8.1504778 -8.1504778 6.4820741e-05 0.00098072533 0.00096282134 -0.0017490845 -8.1504778 0 690165 -8.1504778 -8.1504778 0.0002237901 0.00033943259 0.00032556648 6.3712357e-06 -8.1504778 0 Loop time of 8.95771 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 = -8.15029254845 -8.15047781816 -8.15047781816 Force two-norm initial, final = 0.0472456 1.45869e-06 Force max component initial, final = 0.0462637 9.15361e-07 Final line search alpha, max atom move = 1 9.15361e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3852 | 8.3852 | 8.3852 | 0.0 | 93.61 Neigh | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.29 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 1.37 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.01 Other | | 0.4223 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 690165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690165 -8.1536392 -8.1536392 -6.6273624 1.1144256 -0.20754578 -20.788967 -8.1536392 0 690200 -8.1538997 -8.1538997 1.2896444 -0.86444863 1.645306 3.0880759 -8.1538997 0 690300 -8.1539168 -8.1539168 0.084537273 -0.047066575 0.21806674 0.082611652 -8.1539168 0 690400 -8.1539173 -8.1539173 0.041048014 0.17158842 -0.12298242 0.07453804 -8.1539173 0 690500 -8.1539174 -8.1539174 0.018301675 0.012959155 -0.0018081868 0.043754057 -8.1539174 0 690600 -8.1539174 -8.1539174 0.01247427 0.010535051 0.008586819 0.01830094 -8.1539174 0 690700 -8.1539174 -8.1539174 0.00300755 0.0078558263 0.0084047913 -0.0072379675 -8.1539174 0 690800 -8.1539174 -8.1539174 -0.0074731902 -0.0044473551 -0.0046753746 -0.013296841 -8.1539174 0 690900 -8.1539174 -8.1539174 -0.0017141569 -0.0011155435 -0.0025207972 -0.00150613 -8.1539174 0 691000 -8.1539174 -8.1539174 6.5258501e-06 5.4733356e-05 -1.4317213e-05 -2.0838593e-05 -8.1539174 0 691100 -8.1539174 -8.1539174 -3.865516e-09 -2.6398536e-08 -9.4805592e-08 1.0960758e-07 -8.1539174 0 691125 -8.1539174 -8.1539174 -3.6143467e-08 2.5733456e-08 -8.3486771e-08 -5.0677085e-08 -8.1539174 0 Loop time of 15.2346 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15363923305 -8.15391743439 -8.15391743439 Force two-norm initial, final = 0.0572518 3.08425e-10 Force max component initial, final = 0.0560637 2.25067e-10 Final line search alpha, max atom move = 0.5 1.12533e-10 Iterations, force evaluations = 960 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.08 | 14.08 | 14.08 | 0.0 | 92.42 Neigh | 0.028478 | 0.028478 | 0.028478 | 0.0 | 0.19 Comm | 0.19869 | 0.19869 | 0.19869 | 0.0 | 1.30 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.14 Modify | 0.042757 | 0.042757 | 0.042757 | 0.0 | 0.28 Other | | 0.8638 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 691125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691125 -8.157709 -8.157709 -7.8672557 1.0670771 -0.22639358 -24.442451 -8.157709 0 691200 -8.1580982 -8.1580982 0.088929002 1.4822294 0.18617967 -1.401622 -8.1580982 0 691300 -8.1581002 -8.1581002 -0.008764798 -0.024643156 0.014529928 -0.016181166 -8.1581002 0 691400 -8.1581002 -8.1581002 0.00098020429 0.0027332847 -0.00098189624 0.0011892244 -8.1581002 0 691500 -8.1581002 -8.1581002 -0.00050973909 -0.00069758644 -0.00035550121 -0.00047612964 -8.1581002 0 691584 -8.1581002 -8.1581002 -0.00041234149 -0.0010186919 -0.00013196385 -8.6368748e-05 -8.1581002 0 Loop time of 7.31906 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15770902715 -8.15810021828 -8.15810021828 Force two-norm initial, final = 0.0672745 2.78698e-06 Force max component initial, final = 0.06589 2.74469e-06 Final line search alpha, max atom move = 1 2.74469e-06 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8751 | 6.8751 | 6.8751 | 0.0 | 93.93 Neigh | 0.077057 | 0.077057 | 0.077057 | 0.0 | 1.05 Comm | 0.13195 | 0.13195 | 0.13195 | 0.0 | 1.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.01 Other | | 0.2339 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 691584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691584 -8.1625407 -8.1625407 -9.0500197 0.88103974 -0.16709075 -27.864008 -8.1625407 0 691600 -8.1629604 -8.1629604 0.1867612 0.078339524 -0.75376488 1.2357089 -8.1629604 0 691700 -8.1630565 -8.1630565 -0.2314843 -0.57330705 0.10277165 -0.22391749 -8.1630565 0 691800 -8.1630594 -8.1630594 -0.075544498 0.046177132 -0.25796113 -0.014849498 -8.1630594 0 691900 -8.1630595 -8.1630595 -0.0053521993 -0.015826432 0.0028230918 -0.0030532572 -8.1630595 0 692000 -8.1630595 -8.1630595 -0.00017498674 -4.4045657e-05 -6.3870074e-05 -0.00041704449 -8.1630595 0 692100 -8.1630595 -8.1630595 3.3383989e-06 6.6920119e-06 7.7930579e-06 -4.469873e-06 -8.1630595 0 692195 -8.1630595 -8.1630595 -2.0320377e-06 -1.0645986e-06 -4.8409705e-07 -4.5474174e-06 -8.1630595 0 Loop time of 9.81727 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16254066454 -8.16305954276 -8.16305954276 Force two-norm initial, final = 0.076658 1.30644e-08 Force max component initial, final = 0.0750784 1.22529e-08 Final line search alpha, max atom move = 1 1.22529e-08 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0934 | 9.0934 | 9.0934 | 0.0 | 92.63 Neigh | 0.17458 | 0.17458 | 0.17458 | 0.0 | 1.78 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 1.03 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.01 Other | | 0.4466 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 692195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692195 -8.1681412 -8.1681412 -10.170321 0.48479608 -0.034076639 -30.961682 -8.1681412 0 692200 -8.1685587 -8.1685587 -10.037953 -4.8263339 -4.6615294 -20.625995 -8.1685587 0 692300 -8.1687765 -8.1687765 0.05251565 -0.91367455 0.79050343 0.28071807 -8.1687765 0 692400 -8.1687905 -8.1687905 0.053600654 0.54876911 -0.46454512 0.076577975 -8.1687905 0 692500 -8.1687929 -8.1687929 -0.016051641 0.30371565 -0.301085 -0.050785573 -8.1687929 0 692600 -8.1687951 -8.1687951 -0.057483364 -0.060669343 -0.048246099 -0.06353465 -8.1687951 0 692700 -8.1687951 -8.1687951 0.00019151703 0.0026476166 0.0017656614 -0.0038387269 -8.1687951 0 692800 -8.1687951 -8.1687951 -0.0017592745 -0.0011142192 -0.001377502 -0.0027861023 -8.1687951 0 692900 -8.1687951 -8.1687951 -4.3536897e-08 2.1341891e-06 -1.4990977e-06 -7.6570209e-07 -8.1687951 0 692916 -8.1687951 -8.1687951 2.8477346e-07 6.2646412e-06 -2.1889817e-05 1.6479496e-05 -8.1687951 0 Loop time of 11.5295 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16814115768 -8.16879510851 -8.16879510851 Force two-norm initial, final = 0.0851511 1.22012e-07 Force max component initial, final = 0.0833809 5.89197e-08 Final line search alpha, max atom move = 0.5 2.94598e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 93.37 Neigh | 0.097075 | 0.097075 | 0.097075 | 0.0 | 0.84 Comm | 0.19884 | 0.19884 | 0.19884 | 0.0 | 1.72 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.18 Modify | 0.017907 | 0.017907 | 0.017907 | 0.0 | 0.16 Other | | 0.4301 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 24 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 : 692916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692916 -8.174459 -8.174459 -11.137531 -0.19815121 0.22024138 -33.434682 -8.174459 0 693000 -8.1752269 -8.1752269 -0.046945825 -1.5952708 2.215259 -0.76082566 -8.1752269 0 693100 -8.1752357 -8.1752357 0.017248996 0.42251108 -0.14830625 -0.22245784 -8.1752357 0 693200 -8.1752364 -8.1752364 -0.015492592 0.078807908 -0.13157232 0.0062866356 -8.1752364 0 693300 -8.1752369 -8.1752369 0.047784419 0.089632781 0.020936036 0.032784441 -8.1752369 0 693400 -8.175237 -8.175237 0.0065963709 0.0014122169 0.014506194 0.0038707018 -8.175237 0 693500 -8.175237 -8.175237 0.00058093715 0.00011325174 0.0010369279 0.00059263178 -8.175237 0 693600 -8.175237 -8.175237 9.941652e-06 2.3257613e-05 -3.9896739e-06 1.0557017e-05 -8.175237 0 693622 -8.175237 -8.175237 -4.7025479e-09 -4.123139e-09 1.9182688e-08 -2.9167193e-08 -8.175237 0 Loop time of 11.3813 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17445895308 -8.17523698994 -8.17523698994 Force two-norm initial, final = 0.0919517 6.89361e-09 Force max component initial, final = 0.0899885 1.45726e-09 Final line search alpha, max atom move = 0.5 7.28632e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 91.80 Neigh | 0.080445 | 0.080445 | 0.080445 | 0.0 | 0.71 Comm | 0.28407 | 0.28407 | 0.28407 | 0.0 | 2.50 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021906 | 0.021906 | 0.021906 | 0.0 | 0.19 Other | | 0.5467 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 35 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 : 693622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693622 -8.1813268 -8.1813268 -11.811209 -1.3028727 0.6682324 -34.798987 -8.1813268 0 693700 -8.1821669 -8.1821669 -0.37376316 -0.81628092 0.51392556 -0.81893411 -8.1821669 0 693800 -8.1821815 -8.1821815 0.2215116 0.65317475 -0.25897171 0.27033177 -8.1821815 0 693900 -8.1821842 -8.1821842 0.13933168 -0.11296338 0.13159834 0.39936008 -8.1821842 0 694000 -8.1821852 -8.1821852 0.099785076 0.18401569 -0.078182614 0.19352216 -8.1821852 0 694100 -8.1821853 -8.1821853 0.047759149 -0.032658717 0.083019412 0.092916752 -8.1821853 0 694200 -8.1821853 -8.1821853 -0.040443948 0.021271774 -0.047974254 -0.094629363 -8.1821853 0 694300 -8.1821854 -8.1821854 0.0029039365 -0.0021517767 0.0041875197 0.0066760666 -8.1821854 0 694400 -8.1821854 -8.1821854 0.00012610967 0.00069651106 -8.8611096e-06 -0.00030932094 -8.1821854 0 694455 -8.1821854 -8.1821854 8.2639409e-05 -1.4152111e-05 0.00030801057 -4.5940229e-05 -8.1821854 0 Loop time of 13.5165 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18132681466 -8.18218535991 -8.18218535991 Force two-norm initial, final = 0.0957931 1.06408e-06 Force max component initial, final = 0.0936029 8.28019e-07 Final line search alpha, max atom move = 1 8.28019e-07 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.664 | 12.664 | 12.664 | 0.0 | 93.69 Neigh | 0.19562 | 0.19562 | 0.19562 | 0.0 | 1.45 Comm | 0.14813 | 0.14813 | 0.14813 | 0.0 | 1.10 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.062991 | 0.062991 | 0.062991 | 0.0 | 0.47 Other | | 0.4453 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 694455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694455 -8.1883911 -8.1883911 -11.835528 -2.6346413 1.4080621 -34.280005 -8.1883911 0 694500 -8.1891979 -8.1891979 3.1221814 0.96167244 6.7598999 1.6449719 -8.1891979 0 694600 -8.189236 -8.189236 0.0044926937 -0.0061310514 -0.14832921 0.16793835 -8.189236 0 694700 -8.1892362 -8.1892362 0.041330645 0.087879763 0.046260232 -0.010148061 -8.1892362 0 694800 -8.1892363 -8.1892363 -0.0048377838 -0.0024783948 0.00028730361 -0.01232226 -8.1892363 0 694900 -8.1892363 -8.1892363 0.00086460284 0.00024929878 0.0013276564 0.0010168534 -8.1892363 0 695000 -8.1892363 -8.1892363 -1.9164904e-07 6.3049416e-05 -9.7694906e-05 3.4070544e-05 -8.1892363 0 695054 -8.1892363 -8.1892363 2.6635139e-05 -2.1690863e-05 7.3676346e-05 2.7919935e-05 -8.1892363 0 Loop time of 9.69376 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 = -8.18839113339 -8.18923625901 -8.18923625901 Force two-norm initial, final = 0.094644 2.2076e-07 Force max component initial, final = 0.0921494 1.97939e-07 Final line search alpha, max atom move = 1 1.97939e-07 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1683 | 9.1683 | 9.1683 | 0.0 | 94.58 Neigh | 0.212 | 0.212 | 0.212 | 0.0 | 2.19 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 1.09 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.2063 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 695054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695054 -8.1950357 -8.1950357 -10.885345 -4.2260065 2.5401322 -30.970161 -8.1950357 0 695100 -8.1956899 -8.1956899 0.83442014 1.6037339 0.3421374 0.55738914 -8.1956899 0 695200 -8.1957287 -8.1957287 0.017182526 -0.20146688 0.38099116 -0.1279767 -8.1957287 0 695300 -8.1957296 -8.1957296 -0.045885816 0.069075977 -0.22875175 0.022018326 -8.1957296 0 695400 -8.1957297 -8.1957297 0.037591614 0.081027445 0.10541129 -0.073663892 -8.1957297 0 695500 -8.1957297 -8.1957297 -0.0062750317 -0.0039433469 -0.0046932961 -0.010188452 -8.1957297 0 695600 -8.1957297 -8.1957297 -4.1359795e-05 -0.00014355436 -0.00013032735 0.00014980233 -8.1957297 0 695641 -8.1957297 -8.1957297 9.9845312e-05 3.3097422e-05 3.518835e-05 0.00023125016 -8.1957297 0 Loop time of 9.47997 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19503569285 -8.19572971026 -8.19572971026 Force two-norm initial, final = 0.0862437 6.69339e-07 Force max component initial, final = 0.0832027 6.21333e-07 Final line search alpha, max atom move = 1 6.21333e-07 Iterations, force evaluations = 587 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7996 | 8.7996 | 8.7996 | 0.0 | 92.82 Neigh | 0.096372 | 0.096372 | 0.096372 | 0.0 | 1.02 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 1.71 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.01 Other | | 0.4208 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 695641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695641 -8.2003942 -8.2003942 -8.6250145 -5.8544891 4.0968314 -24.117386 -8.2003942 0 695700 -8.2007913 -8.2007913 -0.81832931 -0.32006209 -0.43411073 -1.7008151 -8.2007913 0 695800 -8.2008057 -8.2008057 0.42226391 -0.17537497 0.46269342 0.97947329 -8.2008057 0 695900 -8.2008103 -8.2008103 0.032749199 -0.00024045477 0.27113534 -0.17264729 -8.2008103 0 696000 -8.2008124 -8.2008124 -0.01508453 -0.031972702 0.010638408 -0.023919297 -8.2008124 0 696100 -8.2008129 -8.2008129 -0.026451683 -0.00018998616 -0.036134368 -0.043030696 -8.2008129 0 696200 -8.2008129 -8.2008129 0.00044320511 -0.00043932213 0.0019187849 -0.00014984744 -8.2008129 0 696300 -8.2008129 -8.2008129 0.00012340862 0.00017983109 8.8562177e-05 0.0001018326 -8.2008129 0 696336 -8.2008129 -8.2008129 2.665058e-06 3.0782476e-06 -3.021514e-05 3.5132067e-05 -8.2008129 0 Loop time of 11.2056 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 = -8.20039423239 -8.2008128877 -8.2008128877 Force two-norm initial, final = 0.0691041 2.00874e-07 Force max component initial, final = 0.0647593 9.43455e-08 Final line search alpha, max atom move = 1 9.43455e-08 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.503 | 10.503 | 10.503 | 0.0 | 93.73 Neigh | 0.15212 | 0.15212 | 0.15212 | 0.0 | 1.36 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 1.11 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.01 Other | | 0.4242 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 696336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696336 -8.2035929 -8.2035929 -5.0860607 -7.1890024 5.9045162 -13.973696 -8.2035929 0 696400 -8.20373 -8.20373 -0.1077482 -0.07779418 -0.10608881 -0.1393616 -8.20373 0 696500 -8.2037325 -8.2037325 0.025584797 -0.047077542 0.066467017 0.057364916 -8.2037325 0 696600 -8.2037327 -8.2037327 0.013475633 0.01933945 0.0058484519 0.015238998 -8.2037327 0 696700 -8.2037327 -8.2037327 0.00055894005 0.0021321029 0.0023451913 -0.0028004741 -8.2037327 0 696800 -8.2037327 -8.2037327 0.00059716543 0.0031454136 0.0018490997 -0.003203017 -8.2037327 0 696900 -8.2037328 -8.2037328 -0.0034526921 -0.0093154279 -0.0013959983 0.00035334986 -8.2037328 0 697000 -8.2037328 -8.2037328 0.0021696728 0.0021521894 0.0027522887 0.0016045404 -8.2037328 0 697032 -8.2037328 -8.2037328 -0.00060654078 -0.00055159323 -0.00067294006 -0.00059508906 -8.2037328 0 Loop time of 11.1532 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 = -8.20359287535 -8.20373275068 -8.20373275068 Force two-norm initial, final = 0.0458714 2.86672e-06 Force max component initial, final = 0.0375076 1.80554e-06 Final line search alpha, max atom move = 1 1.80554e-06 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 94.05 Neigh | 0.061194 | 0.061194 | 0.061194 | 0.0 | 0.55 Comm | 0.12799 | 0.12799 | 0.12799 | 0.0 | 1.15 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.20 Other | | 0.4521 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 697032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697032 -8.2042407 -8.2042407 -0.98148304 -8.0145437 7.4941754 -2.4240809 -8.2042407 0 697100 -8.2042494 -8.2042494 -0.026854331 -0.034899184 -0.038511887 -0.007151923 -8.2042494 0 697200 -8.2042494 -8.2042494 -0.024566486 -0.025188345 -0.031541803 -0.01696931 -8.2042494 0 697300 -8.2042494 -8.2042494 -0.017932854 -0.0098485062 -0.01035292 -0.033597136 -8.2042494 0 697400 -8.2042495 -8.2042495 -0.0066470147 -0.017904195 -0.013546725 0.011509876 -8.2042495 0 697500 -8.2042495 -8.2042495 0.00013242341 0.00071281436 0.0020375973 -0.0023531414 -8.2042495 0 697600 -8.2042495 -8.2042495 0.00083762761 9.1151293e-05 0.0015894212 0.00083231035 -8.2042495 0 697625 -8.2042495 -8.2042495 -6.861056e-05 -0.00011812563 -4.7824475e-05 -3.9881576e-05 -8.2042495 0 Loop time of 9.41039 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 = -8.20424071742 -8.20424947383 -8.20424947383 Force two-norm initial, final = 0.0301939 4.7928e-07 Force max component initial, final = 0.0215078 3.1706e-07 Final line search alpha, max atom move = 1 3.1706e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9431 | 8.9431 | 8.9431 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 1.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.363 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 697625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697625 -8.2027181 -8.2027181 2.6661102 -8.0295077 8.3648383 7.6630001 -8.2027181 0 697700 -8.2027587 -8.2027587 0.30047005 0.38454707 0.29436811 0.22249496 -8.2027587 0 697800 -8.2027612 -8.2027612 -0.062368133 -0.088479887 -0.041093921 -0.057530592 -8.2027612 0 697900 -8.2027613 -8.2027613 0.0043910536 0.0049141678 0.0043086248 0.0039503681 -8.2027613 0 698000 -8.2027613 -8.2027613 5.2626225e-06 6.3474023e-05 7.0481511e-05 -0.00011816767 -8.2027613 0 698015 -8.2027613 -8.2027613 -8.2439885e-07 -2.5516625e-05 2.263572e-05 4.077083e-07 -8.2027613 0 Loop time of 6.17221 on 1 procs for 390 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 = -8.2027181081 -8.20276127765 -8.20276127765 Force two-norm initial, final = 0.037599 3.06308e-07 Force max component initial, final = 0.022447 6.8498e-08 Final line search alpha, max atom move = 0.5 3.4249e-08 Iterations, force evaluations = 390 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8321 | 5.8321 | 5.8321 | 0.0 | 94.49 Neigh | 0.045397 | 0.045397 | 0.045397 | 0.0 | 0.74 Comm | 0.034945 | 0.034945 | 0.034945 | 0.0 | 0.57 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.01 Other | | 0.2588 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698015 -8.1998927 -8.1998927 5.2279784 -7.210259 8.4362279 14.457966 -8.1998927 0 698100 -8.2000259 -8.2000259 0.050617516 0.48822909 0.30638972 -0.64276626 -8.2000259 0 698200 -8.2000265 -8.2000265 -0.0019878816 -0.0057597276 -0.025234033 0.025030115 -8.2000265 0 698300 -8.2000265 -8.2000265 0.0002090812 0.0023584581 0.00047301148 -0.0022042259 -8.2000265 0 698400 -8.2000265 -8.2000265 -0.0014227342 -0.00087264866 -0.00067905112 -0.0027165029 -8.2000265 0 698500 -8.2000265 -8.2000265 -2.9273468e-05 -1.4209969e-05 -7.0289758e-05 -3.3206774e-06 -8.2000265 0 698600 -8.2000265 -8.2000265 -1.0485818e-05 -6.8216096e-06 -3.5326597e-06 -2.1103186e-05 -8.2000265 0 698629 -8.2000265 -8.2000265 7.3758308e-06 1.3932765e-05 9.6041552e-06 -1.4094279e-06 -8.2000265 0 Loop time of 9.74447 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19989266506 -8.2000265136 -8.2000265136 Force two-norm initial, final = 0.0497188 5.54801e-08 Force max component initial, final = 0.0388017 3.74081e-08 Final line search alpha, max atom move = 1 3.74081e-08 Iterations, force evaluations = 614 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.17 | 9.17 | 9.17 | 0.0 | 94.10 Neigh | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.26 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 1.24 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.01 Other | | 0.4267 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 8 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 : 698629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698629 -8.1966139 -8.1966139 6.3543998 -6.0957592 7.7657269 17.393232 -8.1966139 0 698700 -8.1967953 -8.1967953 0.19004611 0.62905335 -0.30016138 0.24124636 -8.1967953 0 698800 -8.1967992 -8.1967992 0.026562987 0.11588266 0.036456185 -0.072649885 -8.1967992 0 698900 -8.1967995 -8.1967995 0.045024671 0.10932086 -0.031723368 0.057476523 -8.1967995 0 699000 -8.1967997 -8.1967997 -0.060031494 -0.035386346 -0.087204939 -0.057503198 -8.1967997 0 699100 -8.1967997 -8.1967997 0.0012433069 0.0010628015 -0.00053078349 0.0031979026 -8.1967997 0 699200 -8.1967997 -8.1967997 -0.00025505184 -0.00012270441 -0.0006222575 -2.0193609e-05 -8.1967997 0 699300 -8.1967997 -8.1967997 -8.8951816e-05 -5.9270277e-06 4.3579757e-05 -0.00030450818 -8.1967997 0 699355 -8.1967997 -8.1967997 9.1829172e-07 -3.2956252e-07 1.836411e-06 1.2480266e-06 -8.1967997 0 Loop time of 11.5611 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19661387263 -8.19679971033 -8.19679971033 Force two-norm initial, final = 0.0547273 4.29367e-08 Force max component initial, final = 0.0466885 9.39907e-09 Final line search alpha, max atom move = 0.5 4.69954e-09 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 94.04 Neigh | 0.068128 | 0.068128 | 0.068128 | 0.0 | 0.59 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 1.05 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.01 Other | | 0.4974 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 699355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699355 -8.1934571 -8.1934571 6.2401178 -5.0074341 6.5792059 17.148582 -8.1934571 0 699400 -8.1936282 -8.1936282 0.11075584 0.12171189 0.035287435 0.17526818 -8.1936282 0 699500 -8.1936329 -8.1936329 -0.18603395 0.0012800539 -0.28031413 -0.27906777 -8.1936329 0 699600 -8.1936341 -8.1936341 -0.0557204 -0.24167787 0.033962532 0.04055414 -8.1936341 0 699700 -8.1936349 -8.1936349 0.0087871417 0.083395002 -0.13292579 0.075892217 -8.1936349 0 699800 -8.1936356 -8.1936356 0.0049644687 0.0051935445 0.0034186194 0.0062812423 -8.1936356 0 699900 -8.1936356 -8.1936356 0.0032533997 0.0027772285 0.0049266088 0.0020563619 -8.1936356 0 700000 -8.1936356 -8.1936356 0.00083520291 -0.0025499985 0.0091159297 -0.0040603225 -8.1936356 0 700100 -8.1936356 -8.1936356 3.1220795e-05 -0.00010611233 -5.8254367e-05 0.00025802908 -8.1936356 0 700123 -8.1936356 -8.1936356 0.0003230671 0.00043805356 0.00037701777 0.00015412998 -8.1936356 0 Loop time of 12.2892 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19345713846 -8.1936355916 -8.1936355916 Force two-norm initial, final = 0.0521706 1.71822e-06 Force max component initial, final = 0.046043 1.17659e-06 Final line search alpha, max atom move = 1 1.17659e-06 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.384 | 11.384 | 11.384 | 0.0 | 92.63 Neigh | 0.04497 | 0.04497 | 0.04497 | 0.0 | 0.37 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.90 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.01 Other | | 0.7474 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 700123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700123 -8.190743 -8.190743 5.46223 -3.8791786 5.2416106 15.024258 -8.190743 0 700200 -8.1908771 -8.1908771 0.53873731 0.51366718 0.30861237 0.79393237 -8.1908771 0 700300 -8.1908785 -8.1908785 -0.019004645 -0.0057900764 -0.093655945 0.042432086 -8.1908785 0 700400 -8.190879 -8.190879 -0.03593024 0.027199222 -0.11509516 -0.019894778 -8.190879 0 700500 -8.1908792 -8.1908792 -0.052721238 -0.25801302 0.0027142704 0.097135039 -8.1908792 0 700600 -8.1908793 -8.1908793 0.0032609175 0.0030152817 0.0035371085 0.0032303624 -8.1908793 0 700700 -8.1908793 -8.1908793 -0.0024650856 0.0040321264 -0.0026567182 -0.008770665 -8.1908793 0 700742 -8.1908793 -8.1908793 -1.1857347e-05 -5.5870749e-06 -0.00038064626 0.00035066129 -8.1908793 0 Loop time of 9.88006 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19074296305 -8.19087928343 -8.19087928343 Force two-norm initial, final = 0.0449129 1.40492e-06 Force max component initial, final = 0.0403492 1.02244e-06 Final line search alpha, max atom move = 1 1.02244e-06 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.209 | 9.209 | 9.209 | 0.0 | 93.21 Neigh | 0.0055563 | 0.0055563 | 0.0055563 | 0.0 | 0.06 Comm | 0.21098 | 0.21098 | 0.21098 | 0.0 | 2.14 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.22 Other | | 0.4326 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 700742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700742 -8.1886443 -8.1886443 4.2763464 -2.7955483 3.8704247 11.754163 -8.1886443 0 700800 -8.188727 -8.188727 -0.10909872 -0.12160514 -0.062135272 -0.14355573 -8.188727 0 700900 -8.1887281 -8.1887281 0.0063916549 0.003609856 0.0042440411 0.011321068 -8.1887281 0 701000 -8.1887281 -8.1887281 0.00012528362 -0.0083244123 0.0026163507 0.0060839124 -8.1887281 0 701100 -8.1887281 -8.1887281 1.0469188e-05 -8.3365809e-05 -3.8082363e-05 0.00015285574 -8.1887281 0 701200 -8.1887281 -8.1887281 -2.0142664e-06 -9.3691802e-07 2.9153123e-06 -8.0211935e-06 -8.1887281 0 701245 -8.1887281 -8.1887281 2.4656356e-08 -5.5125226e-10 2.2754554e-08 5.1765765e-08 -8.1887281 0 Loop time of 7.98875 on 1 procs for 503 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18864430482 -8.18872810388 -8.18872810388 Force two-norm initial, final = 0.0348032 1.92273e-10 Force max component initial, final = 0.031574 1.39049e-10 Final line search alpha, max atom move = 0.5 6.95247e-11 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0922 | 7.0922 | 7.0922 | 0.0 | 88.78 Neigh | 0.046187 | 0.046187 | 0.046187 | 0.0 | 0.58 Comm | 0.1329 | 0.1329 | 0.1329 | 0.0 | 1.66 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.7163 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 701245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701245 -8.1872459 -8.1872459 2.8781084 -1.7816082 2.5206898 7.8952437 -8.1872459 0 701300 -8.1872833 -8.1872833 -0.1232549 -0.0040312901 -0.080103458 -0.28562997 -8.1872833 0 701400 -8.187284 -8.187284 -0.013251617 -0.033621624 0.012285543 -0.018418769 -8.187284 0 701500 -8.1872841 -8.1872841 0.012373228 0.051983136 -0.0067331916 -0.0081302607 -8.1872841 0 701600 -8.1872841 -8.1872841 0.013016458 0.012413469 0.012910748 0.013725156 -8.1872841 0 701700 -8.1872841 -8.1872841 -0.00050059101 -0.0014657022 0.0015015267 -0.0015375976 -8.1872841 0 701800 -8.1872841 -8.1872841 3.3193354e-07 3.6882331e-06 -2.8015972e-07 -2.4122728e-06 -8.1872841 0 701870 -8.1872841 -8.1872841 9.8821214e-07 1.6464087e-06 7.3813697e-07 5.8009079e-07 -8.1872841 0 Loop time of 9.92767 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18724586062 -8.18728410682 -8.18728410682 Force two-norm initial, final = 0.0232612 5.68265e-09 Force max component initial, final = 0.0212119 4.42404e-09 Final line search alpha, max atom move = 1 4.42404e-09 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2663 | 9.2663 | 9.2663 | 0.0 | 93.34 Neigh | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.22 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 1.39 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.01765 | 0.01765 | 0.01765 | 0.0 | 0.18 Other | | 0.4845 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 701870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701870 -8.1865862 -8.1865862 1.3753957 -0.83265885 1.1842983 3.7745475 -8.1865862 0 701900 -8.1865943 -8.1865943 -0.033888056 -0.02456874 -0.11638608 0.039290652 -8.1865943 0 702000 -8.1865951 -8.1865951 -0.0076101214 -0.0044295345 -0.032023584 0.013622754 -8.1865951 0 702100 -8.1865951 -8.1865951 -0.0066611219 0.009551502 -0.0063560661 -0.023178802 -8.1865951 0 702200 -8.1865951 -8.1865951 -0.0016410991 -0.0043474833 0.00060249699 -0.0011783111 -8.1865951 0 702225 -8.1865951 -8.1865951 -6.4311782e-07 -2.7917751e-06 7.7624231e-07 8.6179281e-08 -8.1865951 0 Loop time of 5.65097 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 = -8.18658616607 -8.18659512354 -8.18659512354 Force two-norm initial, final = 0.0110984 3.77643e-07 Force max component initial, final = 0.0101422 9.57947e-08 Final line search alpha, max atom move = 0.5 4.78974e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5347 | 5.5347 | 5.5347 | 0.0 | 97.94 Neigh | 0.023069 | 0.023069 | 0.023069 | 0.0 | 0.41 Comm | 0.012852 | 0.012852 | 0.012852 | 0.0 | 0.23 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.01 Other | | 0.07949 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 702225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702225 -8.1866778 -8.1866778 -0.15463174 0.067610816 -0.12795466 -0.40355138 -8.1866778 0 702300 -8.1866779 -8.1866779 -0.00041689137 -0.00069426052 -0.00050641819 -4.9995398e-05 -8.1866779 0 702400 -8.1866779 -8.1866779 0.00024398244 -0.00054056765 -0.00021193561 0.0014844506 -8.1866779 0 702500 -8.1866779 -8.1866779 4.7903231e-07 5.7583519e-07 5.2250328e-07 3.3875847e-07 -8.1866779 0 702578 -8.1866779 -8.1866779 -4.1206793e-08 2.2965322e-08 2.8643297e-08 -1.75229e-07 -8.1866779 0 Loop time of 5.55315 on 1 procs for 353 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 = -8.18667780647 -8.18667788233 -8.18667788233 Force two-norm initial, final = 0.00116701 6.26078e-10 Force max component initial, final = 0.00108441 4.70869e-10 Final line search alpha, max atom move = 0.5 2.35434e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3217 | 5.3217 | 5.3217 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 0.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.01 Other | | 0.1974 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 702578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702578 -8.1875194 -8.1875194 -1.6263288 0.94646582 -1.3852377 -4.4402144 -8.1875194 0 702600 -8.1875304 -8.1875304 -0.039414514 -0.0065642095 -0.073932018 -0.037747315 -8.1875304 0 702700 -8.1875316 -8.1875316 -0.014374995 0.018543824 -0.016701307 -0.0449675 -8.1875316 0 702800 -8.1875316 -8.1875316 -0.0036167879 -0.0035074035 -0.0011315113 -0.0062114488 -8.1875316 0 702900 -8.1875316 -8.1875316 -7.3129706e-05 -0.00014353679 -6.748921e-05 -8.3631143e-06 -8.1875316 0 702918 -8.1875316 -8.1875316 -0.00019142644 -0.00017183582 -0.00029084472 -0.00011159877 -8.1875316 0 Loop time of 5.38013 on 1 procs for 340 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1875194464 -8.18753164802 -8.18753164802 Force two-norm initial, final = 0.0130122 9.56926e-07 Force max component initial, final = 0.0119315 7.81492e-07 Final line search alpha, max atom move = 1 7.81492e-07 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0957 | 5.0957 | 5.0957 | 0.0 | 94.71 Neigh | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.02 Comm | 0.069489 | 0.069489 | 0.069489 | 0.0 | 1.29 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.01 Other | | 0.2128 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 702918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702918 -8.1890934 -8.1890934 -3.009121 1.8193728 -2.6054558 -8.2412802 -8.1890934 0 703000 -8.1891366 -8.1891366 0.020778558 0.15873945 -0.14034534 0.043941563 -8.1891366 0 703100 -8.1891366 -8.1891366 -0.010154009 0.001619918 -0.021691024 -0.010390921 -8.1891366 0 703200 -8.1891366 -8.1891366 0.0087347751 0.0026641567 0.019066971 0.0044731979 -8.1891366 0 703300 -8.1891366 -8.1891366 0.0014989369 -0.00049871484 0.0013223653 0.0036731601 -8.1891366 0 703308 -8.1891366 -8.1891366 0.00076425385 0.0007078946 0.00066708564 0.0009177813 -8.1891366 0 Loop time of 6.19991 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18909337629 -8.18913664803 -8.18913664803 Force two-norm initial, final = 0.0242202 3.65505e-06 Force max component initial, final = 0.0221439 2.46607e-06 Final line search alpha, max atom move = 1 2.46607e-06 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8743 | 5.8743 | 5.8743 | 0.0 | 94.75 Neigh | 0.042089 | 0.042089 | 0.042089 | 0.0 | 0.68 Comm | 0.13712 | 0.13712 | 0.13712 | 0.0 | 2.21 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.01 Other | | 0.1455 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 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 : 703308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703308 -8.1913487 -8.1913487 -4.3037115 2.6171929 -3.7932441 -11.735083 -8.1913487 0 703400 -8.1914376 -8.1914376 0.018084334 0.020142499 0.011727759 0.022382745 -8.1914376 0 703500 -8.1914377 -8.1914377 0.0099346016 0.010425139 0.014422242 0.0049564239 -8.1914377 0 703600 -8.1914377 -8.1914377 4.5987557e-05 -0.00011501584 0.00015609832 9.6880194e-05 -8.1914377 0 703700 -8.1914377 -8.1914377 2.956136e-05 -0.00020139065 -0.0003144584 0.00060453312 -8.1914377 0 703800 -8.1914377 -8.1914377 8.9614261e-07 2.9011458e-07 -7.0395819e-06 9.4378952e-06 -8.1914377 0 703900 -8.1914377 -8.1914377 2.332052e-07 -6.5884453e-06 6.5074087e-06 7.806522e-07 -8.1914377 0 703959 -8.1914377 -8.1914377 3.8198853e-07 -2.0308583e-06 2.6578513e-06 5.1897262e-07 -8.1914377 0 Loop time of 10.349 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 = -8.19134873376 -8.19143770487 -8.19143770487 Force two-norm initial, final = 0.0345634 9.60841e-09 Force max component initial, final = 0.0315274 7.13942e-09 Final line search alpha, max atom move = 1 7.13942e-09 Iterations, force evaluations = 651 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7493 | 9.7493 | 9.7493 | 0.0 | 94.21 Neigh | 0.063797 | 0.063797 | 0.063797 | 0.0 | 0.62 Comm | 0.081895 | 0.081895 | 0.081895 | 0.0 | 0.79 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.4523 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 703959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703959 -8.1941826 -8.1941826 -5.2802941 3.552486 -4.9622105 -14.431158 -8.1941826 0 704000 -8.1943112 -8.1943112 0.18105564 0.055515827 0.19570176 0.29194933 -8.1943112 0 704100 -8.1943189 -8.1943189 0.069654005 0.13999875 -0.21031699 0.27928025 -8.1943189 0 704200 -8.1943197 -8.1943197 -0.047421388 -0.13573789 0.10008697 -0.10661324 -8.1943197 0 704300 -8.1943202 -8.1943202 -0.13356042 -0.13067509 -0.132672 -0.13733418 -8.1943202 0 704400 -8.1943204 -8.1943204 -0.0013530119 0.022388155 0.0062266372 -0.032673828 -8.1943204 0 704500 -8.1943204 -8.1943204 -0.0067852961 -0.0091965772 -0.019115603 0.0079562917 -8.1943204 0 704600 -8.1943204 -8.1943204 0.00050711979 0.00076978781 0.0004552206 0.00029635098 -8.1943204 0 704631 -8.1943204 -8.1943204 3.1795936e-05 -0.00053963781 2.1572696e-06 0.00063286834 -8.1943204 0 Loop time of 10.6813 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19418264929 -8.19432044543 -8.19432044543 Force two-norm initial, final = 0.0429443 2.25641e-06 Force max component initial, final = 0.0387633 1.70001e-06 Final line search alpha, max atom move = 1 1.70001e-06 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9655 | 9.9655 | 9.9655 | 0.0 | 93.30 Neigh | 0.087232 | 0.087232 | 0.087232 | 0.0 | 0.82 Comm | 0.15981 | 0.15981 | 0.15981 | 0.0 | 1.50 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.038119 | 0.038119 | 0.038119 | 0.0 | 0.36 Other | | 0.4305 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 704631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704631 -8.1973971 -8.1973971 -5.8585243 4.5304918 -6.0978112 -16.008253 -8.1973971 0 704700 -8.1975642 -8.1975642 0.28785628 0.67256379 0.41622936 -0.2252243 -8.1975642 0 704800 -8.1975679 -8.1975679 -0.27294674 -0.16147378 -0.27108798 -0.38627847 -8.1975679 0 704900 -8.1975689 -8.1975689 0.12520045 0.2535136 0.10205719 0.020030576 -8.1975689 0 705000 -8.1975703 -8.1975703 -0.0014826288 0.0086528134 0.10223773 -0.11533843 -8.1975703 0 705100 -8.1975704 -8.1975704 0.0025542635 -0.0033432942 0.00079142494 0.01021466 -8.1975704 0 705200 -8.1975704 -8.1975704 -0.00030096333 -0.00012990812 -4.4552263e-05 -0.0007284296 -8.1975704 0 705221 -8.1975704 -8.1975704 0.00039515014 0.0011445602 0.00080641296 -0.00076552273 -8.1975704 0 Loop time of 9.39348 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19739708243 -8.19757042895 -8.19757042895 Force two-norm initial, final = 0.0485352 4.35824e-06 Force max component initial, final = 0.0429896 3.0725e-06 Final line search alpha, max atom move = 1 3.0725e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8768 | 8.8768 | 8.8768 | 0.0 | 94.50 Neigh | 0.026462 | 0.026462 | 0.026462 | 0.0 | 0.28 Comm | 0.079625 | 0.079625 | 0.079625 | 0.0 | 0.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.23 Other | | 0.3888 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705221 -8.2006397 -8.2006397 -5.7746171 5.5779069 -7.1039945 -15.797764 -8.2006397 0 705300 -8.2008102 -8.2008102 0.028300433 0.17126827 0.11777664 -0.20414361 -8.2008102 0 705400 -8.2008116 -8.2008116 0.10227218 0.060232029 0.10272713 0.14385737 -8.2008116 0 705500 -8.2008117 -8.2008117 0.0061465186 -0.00772377 -0.031047531 0.057210857 -8.2008117 0 705600 -8.2008118 -8.2008118 0.018800867 0.017740093 0.057876358 -0.019213851 -8.2008118 0 705700 -8.2008118 -8.2008118 0.012209719 0.012770954 0.010746346 0.013111856 -8.2008118 0 705800 -8.2008118 -8.2008118 -0.0051955084 -0.0052687543 0.0027152261 -0.013032997 -8.2008118 0 705900 -8.2008118 -8.2008118 0.00057125037 -0.0038449338 0.0011358939 0.004422791 -8.2008118 0 705979 -8.2008118 -8.2008118 -0.00041859287 -0.00051662906 -0.00050946869 -0.00022968085 -8.2008118 0 Loop time of 12.0112 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 = -8.2006396783 -8.20081182066 -8.20081182066 Force two-norm initial, final = 0.0497755 2.04692e-06 Force max component initial, final = 0.0424137 1.38645e-06 Final line search alpha, max atom move = 1 1.38645e-06 Iterations, force evaluations = 758 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.462 | 11.462 | 11.462 | 0.0 | 95.42 Neigh | 0.028424 | 0.028424 | 0.028424 | 0.0 | 0.24 Comm | 0.19535 | 0.19535 | 0.19535 | 0.0 | 1.63 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.17 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 0.3035 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 705979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705979 -8.2033336 -8.2033336 -4.6549238 6.69652 -7.7992131 -12.862078 -8.2033336 0 706000 -8.2034358 -8.2034358 -1.7365895 -1.8564303 -1.5033429 -1.8499954 -8.2034358 0 706100 -8.2034503 -8.2034503 0.093642006 0.033051653 0.24706257 0.00081179054 -8.2034503 0 706200 -8.2034504 -8.2034504 -0.0049893295 0.015200681 0.0051759203 -0.03534459 -8.2034504 0 706300 -8.2034504 -8.2034504 -0.015852094 -0.024557084 -0.018460944 -0.0045382535 -8.2034504 0 706400 -8.2034504 -8.2034504 0.0033437123 0.0052785495 0.0016046973 0.0031478901 -8.2034504 0 706500 -8.2034504 -8.2034504 0.00024398896 0.0019309573 -0.0011684359 -3.0554563e-05 -8.2034504 0 706600 -8.2034504 -8.2034504 7.7606161e-05 0.00015665147 8.1031449e-05 -4.86444e-06 -8.2034504 0 706683 -8.2034504 -8.2034504 6.2977061e-06 2.2835936e-05 2.1663132e-05 -2.560595e-05 -8.2034504 0 Loop time of 11.1786 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20333363941 -8.20345039534 -8.20345039534 Force two-norm initial, final = 0.0448819 1.7108e-07 Force max component initial, final = 0.0345236 6.87341e-08 Final line search alpha, max atom move = 0.5 3.4367e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 93.07 Neigh | 0.040824 | 0.040824 | 0.040824 | 0.0 | 0.37 Comm | 0.25822 | 0.25822 | 0.25822 | 0.0 | 2.31 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.16 Other | | 0.4576 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 706683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706683 -8.2046769 -8.2046769 -2.1711541 7.7349582 -7.9895723 -6.2588482 -8.2046769 0 706700 -8.204705 -8.204705 -0.062532693 -0.12975854 0.017597417 -0.075436953 -8.204705 0 706800 -8.2047084 -8.2047084 -0.00040623523 -0.00076264041 0.0032160984 -0.0036721637 -8.2047084 0 706900 -8.2047084 -8.2047084 -0.0011189756 -0.0017218883 -0.0007574918 -0.0008775467 -8.2047084 0 706964 -8.2047084 -8.2047084 4.6317218e-05 6.7875681e-05 -3.0334192e-05 0.00010141017 -8.2047084 0 Loop time of 4.47954 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20467687234 -8.20470838789 -8.20470838789 Force two-norm initial, final = 0.0344595 3.49833e-07 Force max component initial, final = 0.0214411 2.72158e-07 Final line search alpha, max atom move = 1 2.72158e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2999 | 4.2999 | 4.2999 | 0.0 | 95.99 Neigh | 0.0025959 | 0.0025959 | 0.0025959 | 0.0 | 0.06 Comm | 0.030873 | 0.030873 | 0.030873 | 0.0 | 0.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.01 Other | | 0.1455 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 706964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706964 -8.2038308 -8.2038308 1.6770299 8.2633898 -7.5200744 4.2877743 -8.2038308 0 707000 -8.2038468 -8.2038468 -0.075522461 -0.038110011 -0.16852008 -0.019937292 -8.2038468 0 707100 -8.2038472 -8.2038472 -0.0055733018 -0.0072348358 -0.0054398698 -0.0040451997 -8.2038472 0 707200 -8.2038472 -8.2038472 -0.00018311382 0.0016100893 0.0030887518 -0.0052481826 -8.2038472 0 707300 -8.2038472 -8.2038472 0.0012372735 0.0012403318 0.0010252933 0.0014461953 -8.2038472 0 707349 -8.2038472 -8.2038472 -7.3058494e-06 -1.4012762e-05 1.2331604e-05 -2.023639e-05 -8.2038472 0 Loop time of 6.0463 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20383082806 -8.20384720771 -8.20384720771 Force two-norm initial, final = 0.0322204 3.88101e-07 Force max component initial, final = 0.022174 7.80044e-08 Final line search alpha, max atom move = 0.5 3.90022e-08 Iterations, force evaluations = 385 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6531 | 5.6531 | 5.6531 | 0.0 | 93.50 Neigh | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.36 Comm | 0.14861 | 0.14861 | 0.14861 | 0.0 | 2.46 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.01 Other | | 0.2219 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 707349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707349 -8.2003642 -8.2003642 6.4172694 8.0612461 -6.2985759 17.489138 -8.2003642 0 707400 -8.2005493 -8.2005493 0.091697269 0.23073266 0.19295089 -0.14859175 -8.2005493 0 707500 -8.200553 -8.200553 -0.00055956188 0.011946031 0.010185098 -0.023809814 -8.200553 0 707600 -8.200553 -8.200553 -0.0050775213 0.0037701012 -0.0047870306 -0.014215634 -8.200553 0 707700 -8.200553 -8.200553 -0.0013112605 -0.0012472144 -0.0020687727 -0.00061779452 -8.200553 0 707800 -8.200553 -8.200553 0.00047574974 0.00052828679 0.0013609868 -0.00046202439 -8.200553 0 707900 -8.200553 -8.200553 0.00024482508 0.00013266462 0.0002396089 0.00036220173 -8.200553 0 708000 -8.200553 -8.200553 -2.1207495e-06 -7.6898603e-06 -3.1277387e-06 4.4553505e-06 -8.200553 0 708060 -8.200553 -8.200553 -1.9903759e-08 3.2050025e-07 3.7162396e-07 -7.5183549e-07 -8.200553 0 Loop time of 11.2394 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2003642224 -8.20055302761 -8.20055302761 Force two-norm initial, final = 0.0554171 3.49618e-09 Force max component initial, final = 0.0469334 2.01746e-09 Final line search alpha, max atom move = 0.5 1.00873e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 91.75 Neigh | 0.003973 | 0.003973 | 0.003973 | 0.0 | 0.04 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 1.11 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.038209 | 0.038209 | 0.038209 | 0.0 | 0.34 Other | | 0.7608 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 708060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708060 -8.1946427 -8.1946427 10.919655 7.0716397 -4.622823 30.310149 -8.1946427 0 708100 -8.1951409 -8.1951409 -0.25069136 -1.2476723 0.57868079 -0.083082593 -8.1951409 0 708200 -8.1951691 -8.1951691 0.13000013 0.13058553 0.0064141501 0.25300071 -8.1951691 0 708300 -8.1951692 -8.1951692 -0.0021164895 -0.0054239163 -0.0019742487 0.0010486965 -8.1951692 0 708400 -8.1951692 -8.1951692 0.00056876947 0.00034512072 -0.00062649923 0.0019876869 -8.1951692 0 708500 -8.1951692 -8.1951692 -0.00015553536 -0.00010785837 -0.00063630141 0.0002775537 -8.1951692 0 708549 -8.1951692 -8.1951692 -9.960765e-05 -0.00038010258 -0.00014761684 0.00022889647 -8.1951692 0 Loop time of 7.7951 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19464270635 -8.1951691853 -8.1951691853 Force two-norm initial, final = 0.0864453 1.62573e-06 Force max component initial, final = 0.0813587 1.02068e-06 Final line search alpha, max atom move = 1 1.02068e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2115 | 7.2115 | 7.2115 | 0.0 | 92.51 Neigh | 0.075814 | 0.075814 | 0.075814 | 0.0 | 0.97 Comm | 0.076378 | 0.076378 | 0.076378 | 0.0 | 0.98 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.017393 | 0.017393 | 0.017393 | 0.0 | 0.22 Other | | 0.4138 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 708549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708549 -8.1876457 -8.1876457 14.002887 5.3453031 -2.9751689 39.638528 -8.1876457 0 708600 -8.188472 -8.188472 -0.32214561 0.24928362 -2.0710089 0.85528843 -8.188472 0 708700 -8.1884942 -8.1884942 -0.076413867 -0.10522872 -0.06844363 -0.055569247 -8.1884942 0 708800 -8.1884951 -8.1884951 -0.16190896 -0.1301954 -0.080899951 -0.27463152 -8.1884951 0 708900 -8.1884955 -8.1884955 -0.091718358 -0.099481218 -0.086450475 -0.089223382 -8.1884955 0 709000 -8.1884965 -8.1884965 0.020233511 0.030470929 0.040147418 -0.0099178153 -8.1884965 0 709100 -8.1884965 -8.1884965 -1.4462808e-05 -8.6986722e-05 0.00011266441 -6.9066112e-05 -8.1884965 0 709117 -8.1884965 -8.1884965 -0.00014095074 -0.00013539146 -8.522164e-05 -0.00020223913 -8.1884965 0 Loop time of 9.02411 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18764571975 -8.18849650587 -8.18849650587 Force two-norm initial, final = 0.110295 7.08254e-07 Force max component initial, final = 0.106441 5.43011e-07 Final line search alpha, max atom move = 1 5.43011e-07 Iterations, force evaluations = 568 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1757 | 8.1757 | 8.1757 | 0.0 | 90.60 Neigh | 0.14941 | 0.14941 | 0.14941 | 0.0 | 1.66 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 1.69 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.01 Other | | 0.545 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 709117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709117 -8.180359 -8.180359 15.318905 3.3902378 -1.6728358 44.239314 -8.180359 0 709200 -8.1813282 -8.1813282 -0.57946124 -0.580225 0.43431298 -1.5924717 -8.1813282 0 709300 -8.1813719 -8.1813719 -0.12698914 -0.68229564 -0.04428545 0.34561368 -8.1813719 0 709400 -8.181376 -8.181376 -0.068130439 0.23316879 -0.44879824 0.01123813 -8.181376 0 709500 -8.1813771 -8.1813771 0.035608018 0.048722973 0.049792869 0.0083082105 -8.1813771 0 709600 -8.1813772 -8.1813772 -0.13062291 -0.095724182 -0.10437183 -0.19177273 -8.1813772 0 709700 -8.1813773 -8.1813773 0.0011121431 -0.00062421597 -0.0014870637 0.0054477088 -8.1813773 0 709800 -8.1813773 -8.1813773 0.00041688278 0.00057481198 0.000826361 -0.00015052463 -8.1813773 0 709826 -8.1813773 -8.1813773 -1.4780969e-07 5.8514872e-06 4.9822092e-07 -6.7931372e-06 -8.1813773 0 Loop time of 11.3304 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18035900774 -8.18137728642 -8.18137728642 Force two-norm initial, final = 0.122116 2.59922e-07 Force max component initial, final = 0.118858 5.47413e-08 Final line search alpha, max atom move = 0.5 2.73706e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 89.57 Neigh | 0.097427 | 0.097427 | 0.097427 | 0.0 | 0.86 Comm | 0.26446 | 0.26446 | 0.26446 | 0.0 | 2.33 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.19 Other | | 0.7977 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 709826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709826 -8.1734211 -8.1734211 15.152468 1.572565 -0.78747766 44.672317 -8.1734211 0 709900 -8.174423 -8.174423 1.138721 1.9820733 -2.3602486 3.7943383 -8.174423 0 710000 -8.1744368 -8.1744368 0.034578965 0.052801964 -0.037894175 0.088829106 -8.1744368 0 710100 -8.174437 -8.174437 0.0055971302 0.01280404 0.00090467868 0.0030826721 -8.174437 0 710200 -8.174437 -8.174437 -0.00030852211 -0.00059909238 -7.1723006e-05 -0.00025475094 -8.174437 0 710300 -8.174437 -8.174437 -2.5826739e-05 5.6424078e-06 -1.2781893e-05 -7.0340731e-05 -8.174437 0 710339 -8.174437 -8.174437 0.00021306318 0.00050146183 0.00034010126 -0.00020237356 -8.174437 0 Loop time of 8.21578 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17342113782 -8.17443696519 -8.17443696519 Force two-norm initial, final = 0.122952 1.71997e-06 Force max component initial, final = 0.120094 1.3491e-06 Final line search alpha, max atom move = 1 1.3491e-06 Iterations, force evaluations = 513 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4882 | 7.4882 | 7.4882 | 0.0 | 91.14 Neigh | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.75 Comm | 0.21613 | 0.21613 | 0.21613 | 0.0 | 2.63 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Other | | 0.4483 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710339 -8.1671458 -8.1671458 14.0436 0.11857655 -0.24568085 42.257904 -8.1671458 0 710400 -8.1680332 -8.1680332 -2.795719 -1.0870576 -2.9506547 -4.3494447 -8.1680332 0 710500 -8.1680468 -8.1680468 0.0035408875 -1.0159993 0.51178378 0.51483822 -8.1680468 0 710600 -8.1680473 -8.1680473 0.0046651015 0.012142418 -0.02407811 0.025930996 -8.1680473 0 710700 -8.1680474 -8.1680474 0.0046971497 0.001785089 0.0070283515 0.0052780086 -8.1680474 0 710800 -8.1680474 -8.1680474 0.0061904466 0.012155026 0.012325397 -0.0059090837 -8.1680474 0 710900 -8.1680474 -8.1680474 5.0000135e-05 0.00014138359 9.1207882e-05 -8.2591063e-05 -8.1680474 0 711000 -8.1680474 -8.1680474 4.4899471e-05 0.0001343554 -1.1478756e-05 1.1821769e-05 -8.1680474 0 711100 -8.1680474 -8.1680474 -1.0015413e-05 6.8369689e-06 -3.9953661e-05 3.0704537e-06 -8.1680474 0 711200 -8.1680474 -8.1680474 -4.3265857e-06 -7.7943638e-06 -9.6775056e-07 -4.2176427e-06 -8.1680474 0 711218 -8.1680474 -8.1680474 -1.8487531e-06 -5.3538807e-06 3.4322204e-06 -3.624599e-06 -8.1680474 0 Loop time of 13.9768 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 = -8.16714577831 -8.16804741288 -8.16804741288 Force two-norm initial, final = 0.11621 2.15003e-08 Force max component initial, final = 0.113675 1.44124e-08 Final line search alpha, max atom move = 1 1.44124e-08 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.044 | 13.044 | 13.044 | 0.0 | 93.32 Neigh | 0.1556 | 0.1556 | 0.1556 | 0.0 | 1.11 Comm | 0.31473 | 0.31473 | 0.31473 | 0.0 | 2.25 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.042621 | 0.042621 | 0.042621 | 0.0 | 0.30 Other | | 0.4197 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 711218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711218 -8.1616451 -8.1616451 12.535412 -0.75739156 0.057705524 38.305922 -8.1616451 0 711300 -8.1623543 -8.1623543 0.14698562 1.3486451 -0.07484738 -0.83284084 -8.1623543 0 711400 -8.1623767 -8.1623767 -0.061608758 -0.2421372 -0.27362424 0.33093517 -8.1623767 0 711500 -8.1623825 -8.1623825 0.069646444 0.025075722 -0.0088614467 0.19272506 -8.1623825 0 711600 -8.1623863 -8.1623863 -0.020761196 -0.030570003 -0.02222617 -0.009487414 -8.1623863 0 711700 -8.1623865 -8.1623865 -0.0058350674 -0.013837617 -0.0014379046 -0.0022296811 -8.1623865 0 711800 -8.1623865 -8.1623865 0.0011051481 0.0032904016 -0.00044325719 0.00046830003 -8.1623865 0 711900 -8.1623865 -8.1623865 4.4409563e-06 -0.00014277481 8.1236278e-05 7.4861396e-05 -8.1623865 0 711924 -8.1623865 -8.1623865 -2.9674524e-07 1.73694e-05 1.6785119e-05 -3.5044755e-05 -8.1623865 0 Loop time of 11.3037 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16164507985 -8.1623865179 -8.1623865179 Force two-norm initial, final = 0.105351 1.86381e-07 Force max component initial, final = 0.103107 9.43271e-08 Final line search alpha, max atom move = 0.5 4.71636e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 91.69 Neigh | 0.08603 | 0.08603 | 0.08603 | 0.0 | 0.76 Comm | 0.23097 | 0.23097 | 0.23097 | 0.0 | 2.04 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.01 Other | | 0.6208 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 711924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711924 -8.1617338 -8.1617338 1.2827099 0.2996065 -0.43745786 3.985981 -8.1617338 0 712000 -8.1617429 -8.1617429 0.038448308 0.0073369703 0.081215013 0.026792941 -8.1617429 0 712100 -8.161743 -8.161743 0.02155491 0.0067116284 0.01659929 0.041353812 -8.161743 0 712200 -8.161743 -8.161743 0.0052466267 0.001813014 0.010704287 0.0032225787 -8.161743 0 712300 -8.161743 -8.161743 -0.0029885186 4.4827607e-05 -0.011760982 0.0027505989 -8.161743 0 712400 -8.161743 -8.161743 -0.00015327394 -0.00025930809 -0.00030819023 0.00010767652 -8.161743 0 712466 -8.161743 -8.161743 1.1385123e-05 -8.7597611e-05 2.9933196e-05 9.1819783e-05 -8.161743 0 Loop time of 8.5904 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16173379626 -8.16174300359 -8.16174300359 Force two-norm initial, final = 0.0110562 4.05495e-07 Force max component initial, final = 0.0107351 2.4729e-07 Final line search alpha, max atom move = 1 2.4729e-07 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8225 | 7.8225 | 7.8225 | 0.0 | 91.06 Neigh | 0.023035 | 0.023035 | 0.023035 | 0.0 | 0.27 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 1.80 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.01 Other | | 0.5892 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 712466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712466 -8.156298 -8.156298 10.876549 -1.1846587 0.10876798 33.705537 -8.156298 0 712500 -8.1568412 -8.1568412 -1.1204297 -1.2352673 2.4067821 -4.532804 -8.1568412 0 712600 -8.1568739 -8.1568739 -0.10532887 0.042743391 -0.1232463 -0.23548369 -8.1568739 0 712700 -8.1568745 -8.1568745 -0.023842345 -0.10298219 -0.022044295 0.053499451 -8.1568745 0 712800 -8.1568749 -8.1568749 0.12828356 0.089656186 0.11214494 0.18304955 -8.1568749 0 712900 -8.1568751 -8.1568751 0.015583068 0.079397631 -0.004223465 -0.028424962 -8.1568751 0 713000 -8.1568751 -8.1568751 -0.010825378 -0.0035643766 -0.019811096 -0.0091006623 -8.1568751 0 713100 -8.1568751 -8.1568751 0.00058348936 0.00059904362 0.00069679058 0.00045463388 -8.1568751 0 713131 -8.1568751 -8.1568751 4.3840252e-05 0.00014552624 0.00011207274 -0.00012607823 -8.1568751 0 Loop time of 10.6086 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 = -8.15629796993 -8.15687513453 -8.15687513453 Force two-norm initial, final = 0.0927303 7.56804e-07 Force max component initial, final = 0.0907823 3.9219e-07 Final line search alpha, max atom move = 1 3.9219e-07 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8489 | 9.8489 | 9.8489 | 0.0 | 92.84 Neigh | 0.11649 | 0.11649 | 0.11649 | 0.0 | 1.10 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 1.12 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.01 Other | | 0.5226 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 713131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713131 -8.1523694 -8.1523694 9.1750457 -1.3661119 0.19035133 28.700898 -8.1523694 0 713200 -8.152786 -8.152786 -0.83342404 -0.58528357 -1.3119536 -0.60303499 -8.152786 0 713300 -8.1527927 -8.1527927 -0.0062409295 -0.086461367 -0.070873476 0.13861205 -8.1527927 0 713400 -8.1527928 -8.1527928 -0.025704123 -0.036636536 -0.0023574377 -0.038118394 -8.1527928 0 713500 -8.1527928 -8.1527928 0.00038396378 -0.0059554412 -0.0035407553 0.010648088 -8.1527928 0 713600 -8.1527928 -8.1527928 0.00073141694 0.0006510987 0.00075527884 0.00078787328 -8.1527928 0 713700 -8.1527928 -8.1527928 2.3666558e-05 4.9288716e-05 4.9729716e-05 -2.8018758e-05 -8.1527928 0 713800 -8.1527928 -8.1527928 -5.2532573e-05 -2.6199164e-05 -3.677467e-05 -9.4623887e-05 -8.1527928 0 713847 -8.1527928 -8.1527928 2.8517287e-08 4.2999917e-07 -3.874931e-07 4.3045789e-08 -8.1527928 0 Loop time of 11.3889 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15236935995 -8.15279275714 -8.15279275714 Force two-norm initial, final = 0.0789995 3.27249e-09 Force max component initial, final = 0.0773434 1.15935e-09 Final line search alpha, max atom move = 0.5 5.79676e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.759 | 10.759 | 10.759 | 0.0 | 94.47 Neigh | 0.010708 | 0.010708 | 0.010708 | 0.0 | 0.09 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 1.31 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.01 Other | | 0.4679 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 713847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713847 -8.1491613 -8.1491613 7.5448455 -1.3361779 0.22011351 23.750601 -8.1491613 0 713900 -8.1494477 -8.1494477 0.043638601 0.073684406 0.058142148 -0.00091075199 -8.1494477 0 714000 -8.1494552 -8.1494552 -0.024669947 0.10954268 -0.11893487 -0.064617658 -8.1494552 0 714100 -8.1494553 -8.1494553 -0.0076285357 0.0011888157 -0.016941829 -0.0071325936 -8.1494553 0 714200 -8.1494553 -8.1494553 -0.00074389378 -0.020163623 0.029047402 -0.011115461 -8.1494553 0 714300 -8.1494553 -8.1494553 0.00010364675 -0.00020361461 0.00043487836 7.9676513e-05 -8.1494553 0 714400 -8.1494553 -8.1494553 -7.6174178e-06 -1.0005823e-05 2.3791949e-05 -3.6638379e-05 -8.1494553 0 714421 -8.1494553 -8.1494553 -1.0701056e-05 -6.1293332e-06 -1.5849983e-05 -1.0123852e-05 -8.1494553 0 Loop time of 9.14961 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14916126018 -8.149455293 -8.149455293 Force two-norm initial, final = 0.0654021 5.7617e-08 Force max component initial, final = 0.0640328 4.27474e-08 Final line search alpha, max atom move = 1 4.27474e-08 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2887 | 8.2887 | 8.2887 | 0.0 | 90.59 Neigh | 0.050207 | 0.050207 | 0.050207 | 0.0 | 0.55 Comm | 0.2915 | 0.2915 | 0.2915 | 0.0 | 3.19 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.01 Other | | 0.5178 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 714421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714421 -8.1466248 -8.1466248 6.010628 -1.1612181 0.22115109 18.971951 -8.1466248 0 714500 -8.1468134 -8.1468134 0.024661962 -0.098579787 0.21052312 -0.037957442 -8.1468134 0 714600 -8.1468143 -8.1468143 -0.062016667 -0.12607786 -0.017732335 -0.042239802 -8.1468143 0 714700 -8.1468147 -8.1468147 -0.07979209 -0.065785695 -0.14123565 -0.032354927 -8.1468147 0 714800 -8.1468152 -8.1468152 0.0077633542 0.001320256 0.0036132962 0.01835651 -8.1468152 0 714900 -8.1468153 -8.1468153 -0.0024346647 0.00043987398 -0.0054387191 -0.0023051488 -8.1468153 0 715000 -8.1468153 -8.1468153 0.0029513349 -0.002789588 0.0024610399 0.009182553 -8.1468153 0 715100 -8.1468153 -8.1468153 0.00081618803 -0.0017725987 0.0044584052 -0.00023724241 -8.1468153 0 715200 -8.1468153 -8.1468153 -0.0018733499 -0.0013418525 -0.0011930702 -0.0030851268 -8.1468153 0 715218 -8.1468153 -8.1468153 -2.739341e-05 1.1057864e-05 1.162174e-05 -0.00010485983 -8.1468153 0 Loop time of 12.6034 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14662476364 -8.14681526693 -8.14681526693 Force two-norm initial, final = 0.0522578 5.60257e-07 Force max component initial, final = 0.0511695 2.82822e-07 Final line search alpha, max atom move = 0.5 1.41411e-07 Iterations, force evaluations = 797 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 94.02 Neigh | 0.02857 | 0.02857 | 0.02857 | 0.0 | 0.23 Comm | 0.12383 | 0.12383 | 0.12383 | 0.0 | 0.98 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.02215 | 0.02215 | 0.02215 | 0.0 | 0.18 Other | | 0.5786 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 715218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715218 -8.1447136 -8.1447136 4.5044313 -0.96316522 0.1947946 14.281665 -8.1447136 0 715300 -8.1448234 -8.1448234 -0.18944305 -0.15165217 -0.20535621 -0.21132077 -8.1448234 0 715400 -8.1448237 -8.1448237 -0.03846368 -0.048124233 -0.00066753667 -0.066599269 -8.1448237 0 715500 -8.1448238 -8.1448238 -0.043172395 -0.032547963 -0.058948266 -0.038020957 -8.1448238 0 715600 -8.1448239 -8.1448239 0.0036144894 0.0068126732 0.0052839481 -0.001253153 -8.1448239 0 715700 -8.1448239 -8.1448239 0.010099108 0.024902095 0.0097377581 -0.0043425299 -8.1448239 0 715800 -8.1448239 -8.1448239 4.8042622e-05 0.00017867019 1.3315902e-05 -4.7858224e-05 -8.1448239 0 715900 -8.1448239 -8.1448239 6.4431952e-07 4.9976152e-06 -6.2507749e-07 -2.4395792e-06 -8.1448239 0 715965 -8.1448239 -8.1448239 -5.4518748e-07 9.4383725e-06 -3.3591374e-06 -7.7147975e-06 -8.1448239 0 Loop time of 11.7935 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 = -8.14471360998 -8.14482393014 -8.14482393014 Force two-norm initial, final = 0.0393619 3.42364e-08 Force max component initial, final = 0.0385317 2.54713e-08 Final line search alpha, max atom move = 1 2.54713e-08 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 93.26 Neigh | 0.041962 | 0.041962 | 0.041962 | 0.0 | 0.36 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 1.38 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.01 Other | | 0.5884 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 715965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715965 -8.1433842 -8.1433842 3.0521851 -0.78808823 0.14591443 9.7987291 -8.1433842 0 716000 -8.143433 -8.143433 -0.63055103 -0.10995219 -0.50065977 -1.2810411 -8.143433 0 716100 -8.1434362 -8.1434362 0.15210473 0.19794352 -0.00013302179 0.2585037 -8.1434362 0 716200 -8.1434373 -8.1434373 0.032569412 -0.011170159 0.052270975 0.056607419 -8.1434373 0 716300 -8.1434375 -8.1434375 -0.025633296 -0.00059353545 -0.0040431509 -0.072263203 -8.1434375 0 716400 -8.1434376 -8.1434376 0.010386727 0.0024367143 0.026983331 0.0017401343 -8.1434376 0 716500 -8.1434376 -8.1434376 -0.0020034838 -0.0015122259 -0.00041483376 -0.0040833916 -8.1434376 0 716586 -8.1434376 -8.1434376 0.00054388766 0.00054496341 0.00031043667 0.00077626289 -8.1434376 0 Loop time of 9.82547 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 = -8.14338423652 -8.14343757021 -8.14343757021 Force two-norm initial, final = 0.0270398 2.73971e-06 Force max component initial, final = 0.0264434 2.09488e-06 Final line search alpha, max atom move = 1 2.09488e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3477 | 9.3477 | 9.3477 | 0.0 | 95.14 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 0.26 Comm | 0.10039 | 0.10039 | 0.10039 | 0.0 | 1.02 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.21 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.01 Other | | 0.3296 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 716586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716586 -8.1426125 -8.1426125 1.7664888 -0.46943071 0.11105205 5.6578451 -8.1426125 0 716600 -8.1426275 -8.1426275 -1.2864758 0.96447419 -1.7199252 -3.1039763 -8.1426275 0 716700 -8.1426306 -8.1426306 0.10938797 0.11841292 0.082254961 0.12749602 -8.1426306 0 716800 -8.1426306 -8.1426306 0.0054356136 0.0034204936 0.017369357 -0.0044830096 -8.1426306 0 716900 -8.1426306 -8.1426306 -0.00023998162 -0.00031976779 -0.00012193006 -0.00027824701 -8.1426306 0 716941 -8.1426306 -8.1426306 -3.0608609e-08 1.8231417e-07 1.7043931e-06 -1.9785331e-06 -8.1426306 0 Loop time of 5.6614 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14261249409 -8.14263059837 -8.14263059837 Force two-norm initial, final = 0.0156175 1.24111e-07 Force max component initial, final = 0.0152712 2.19824e-08 Final line search alpha, max atom move = 0.5 1.09912e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2859 | 5.2859 | 5.2859 | 0.0 | 93.37 Neigh | 0.0040033 | 0.0040033 | 0.0040033 | 0.0 | 0.07 Comm | 0.074343 | 0.074343 | 0.074343 | 0.0 | 1.31 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.01 Other | | 0.2962 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 716941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716941 -8.1423889 -8.1423889 0.50495023 -0.19165068 0.052956765 1.6535446 -8.1423889 0 717000 -8.1423904 -8.1423904 -0.080211316 -0.035263086 -0.0087516491 -0.19661921 -8.1423904 0 717100 -8.1423904 -8.1423904 0.00039569424 0.0039513341 -0.0045504653 0.001786214 -8.1423904 0 717200 -8.1423904 -8.1423904 5.1938893e-05 -0.00010667145 9.5558029e-05 0.0001669301 -8.1423904 0 717300 -8.1423904 -8.1423904 1.1277316e-05 1.9512821e-05 2.90901e-06 1.1410118e-05 -8.1423904 0 717400 -8.1423904 -8.1423904 4.9597708e-07 1.2195219e-06 -1.3764925e-07 4.0605861e-07 -8.1423904 0 717410 -8.1423904 -8.1423904 3.2625407e-07 3.1853613e-07 1.0090985e-07 5.5931623e-07 -8.1423904 0 Loop time of 7.42048 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 = -8.14238885283 -8.14239042865 -8.14239042865 Force two-norm initial, final = 0.00458006 1.91289e-09 Force max component initial, final = 0.00446359 1.50982e-09 Final line search alpha, max atom move = 1 1.50982e-09 Iterations, force evaluations = 469 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0899 | 7.0899 | 7.0899 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074206 | 0.074206 | 0.074206 | 0.0 | 1.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.2552 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 717410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717410 -8.1427119 -8.1427119 -0.67950369 0.14994939 0.018745971 -2.2072064 -8.1427119 0 717500 -8.1427148 -8.1427148 -0.012704425 -0.012880364 0.00051187988 -0.025744792 -8.1427148 0 717600 -8.1427148 -8.1427148 -0.0015189764 -6.5160948e-05 -0.0015602595 -0.0029315088 -8.1427148 0 717700 -8.1427148 -8.1427148 -0.00077729715 -3.3224923e-05 -0.00021231971 -0.0020863468 -8.1427148 0 717712 -8.1427148 -8.1427148 0.00028400019 0.00028053682 0.00046133079 0.00011013295 -8.1427148 0 Loop time of 4.80877 on 1 procs for 302 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14271193065 -8.14271479121 -8.14271479121 Force two-norm initial, final = 0.0060853 1.63763e-06 Force max component initial, final = 0.00595832 1.24531e-06 Final line search alpha, max atom move = 1 1.24531e-06 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4518 | 4.4518 | 4.4518 | 0.0 | 92.58 Neigh | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.03 Comm | 0.088624 | 0.088624 | 0.088624 | 0.0 | 1.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.01 Other | | 0.2662 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 717712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717712 -8.1435859 -8.1435859 -1.8745693 0.40693827 -0.035090346 -5.9955557 -8.1435859 0 717800 -8.1436061 -8.1436061 -0.21354407 -0.34406663 0.022334737 -0.31890033 -8.1436061 0 717900 -8.143607 -8.143607 -0.17140204 0.0028330493 -0.24407019 -0.27296897 -8.143607 0 718000 -8.1436073 -8.1436073 -0.030503254 -0.018865755 -0.079077567 0.00643356 -8.1436073 0 718100 -8.1436074 -8.1436074 -0.00016615688 -0.011431935 -0.0068298354 0.017763299 -8.1436074 0 718200 -8.1436074 -8.1436074 -0.01224067 0.0036596094 -0.022222909 -0.018158711 -8.1436074 0 718300 -8.1436074 -8.1436074 0.0075019934 0.0044989623 0.012265355 0.0057416627 -8.1436074 0 718400 -8.1436074 -8.1436074 -0.0021247013 0.001373905 -0.0074565871 -0.00029142185 -8.1436074 0 718500 -8.1436074 -8.1436074 -0.00058968231 -0.00063374856 -0.000276649 -0.00085864939 -8.1436074 0 718600 -8.1436074 -8.1436074 0.00097187856 0.0013075854 0.00088494172 0.00072310852 -8.1436074 0 718700 -8.1436074 -8.1436074 -0.00020064325 -0.00012276577 -0.00053239348 5.3229516e-05 -8.1436074 0 718769 -8.1436074 -8.1436074 -2.9688436e-08 4.9491879e-08 -1.0449997e-07 -3.4057215e-08 -8.1436074 0 Loop time of 16.777 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14358591483 -8.14360741718 -8.14360741718 Force two-norm initial, final = 0.0165293 1.72089e-08 Force max component initial, final = 0.0161843 2.87832e-09 Final line search alpha, max atom move = 0.5 1.43916e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.871 | 15.871 | 15.871 | 0.0 | 94.60 Neigh | 0.0027223 | 0.0027223 | 0.0027223 | 0.0 | 0.02 Comm | 0.27184 | 0.27184 | 0.27184 | 0.0 | 1.62 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.13 Other | | 0.6088 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 718769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718769 -8.1450259 -8.1450259 -3.0415544 0.6594212 -0.07159657 -9.7124877 -8.1450259 0 718800 -8.1450795 -8.1450795 1.3744719 0.084060088 2.4911569 1.5481986 -8.1450795 0 718900 -8.1450834 -8.1450834 -0.0057464914 -0.01209654 -0.011239529 0.0060965949 -8.1450834 0 719000 -8.1450834 -8.1450834 -9.4036277e-05 0.00032821751 0.00034868364 -0.00095900998 -8.1450834 0 719100 -8.1450834 -8.1450834 8.1529556e-05 7.6143273e-06 1.1117113e-05 0.00022585723 -8.1450834 0 719124 -8.1450834 -8.1450834 -1.2242228e-07 -5.4215012e-07 -2.3521076e-06 2.5269908e-06 -8.1450834 0 Loop time of 5.63608 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14502586359 -8.14508337411 -8.14508337411 Force two-norm initial, final = 0.0267765 1.47773e-07 Force max component initial, final = 0.0262147 3.34225e-08 Final line search alpha, max atom move = 0.5 1.67113e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1859 | 5.1859 | 5.1859 | 0.0 | 92.01 Neigh | 0.044883 | 0.044883 | 0.044883 | 0.0 | 0.80 Comm | 0.095191 | 0.095191 | 0.095191 | 0.0 | 1.69 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.037416 | 0.037416 | 0.037416 | 0.0 | 0.66 Other | | 0.2725 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 719124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719124 -8.1470568 -8.1470568 -4.264993 0.82548157 -0.13080735 -13.489653 -8.1470568 0 719200 -8.1471686 -8.1471686 -0.23976353 -0.75593448 -0.36254501 0.39918889 -8.1471686 0 719300 -8.1471692 -8.1471692 0.0054972216 0.047286893 0.013955519 -0.044750748 -8.1471692 0 719400 -8.1471692 -8.1471692 0.0054621504 0.011728686 0.0038567498 0.00080101578 -8.1471692 0 719500 -8.1471692 -8.1471692 0.00037448511 0.00016342469 -0.00013930728 0.0010993379 -8.1471692 0 719600 -8.1471692 -8.1471692 5.6393432e-05 2.7864542e-06 7.296537e-06 0.00015909731 -8.1471692 0 719689 -8.1471692 -8.1471692 5.8383347e-05 6.1002685e-05 7.4880081e-05 3.9267276e-05 -8.1471692 0 Loop time of 8.97612 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 = -8.14705676219 -8.14716923169 -8.14716923169 Force two-norm initial, final = 0.037167 2.82521e-07 Force max component initial, final = 0.0364028 2.02022e-07 Final line search alpha, max atom move = 1 2.02022e-07 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1707 | 8.1707 | 8.1707 | 0.0 | 91.03 Neigh | 0.046467 | 0.046467 | 0.046467 | 0.0 | 0.52 Comm | 0.34345 | 0.34345 | 0.34345 | 0.0 | 3.83 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.01 Other | | 0.4141 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 719689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719689 -8.1497192 -8.1497192 -5.4309477 1.0055284 -0.14449048 -17.153881 -8.1497192 0 719700 -8.1498649 -8.1498649 -0.10845559 -0.056903943 -0.53165577 0.26319293 -8.1498649 0 719800 -8.1499044 -8.1499044 -0.034039014 -0.018016287 -0.07275407 -0.011346685 -8.1499044 0 719900 -8.1499046 -8.1499046 -0.002750967 -0.014639048 -0.016463928 0.022850075 -8.1499046 0 720000 -8.1499046 -8.1499046 0.0040358958 -0.01475007 0.0092807549 0.017577002 -8.1499046 0 720100 -8.1499046 -8.1499046 -0.00036294913 0.00090221076 -0.00057802139 -0.0014130367 -8.1499046 0 720200 -8.1499046 -8.1499046 -0.0054226644 -0.0042502922 -0.011262969 -0.00075473213 -8.1499046 0 720287 -8.1499046 -8.1499046 2.1675318e-06 7.0254648e-06 -1.2333763e-06 7.1050686e-07 -8.1499046 0 Loop time of 9.46527 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 = -8.14971915997 -8.149904633 -8.149904633 Force two-norm initial, final = 0.0472547 2.6121e-08 Force max component initial, final = 0.046279 1.89471e-08 Final line search alpha, max atom move = 1 1.89471e-08 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5742 | 8.5742 | 8.5742 | 0.0 | 90.59 Neigh | 0.03811 | 0.03811 | 0.03811 | 0.0 | 0.40 Comm | 0.18143 | 0.18143 | 0.18143 | 0.0 | 1.92 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.017575 | 0.017575 | 0.017575 | 0.0 | 0.19 Other | | 0.6537 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 720287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720287 -8.1530565 -8.1530565 -6.6490037 1.0754163 -0.16635066 -20.856077 -8.1530565 0 720300 -8.1532796 -8.1532796 1.1148405 3.0104225 -0.60744429 0.94154324 -8.1532796 0 720400 -8.1533351 -8.1533351 0.0048392503 -0.0044209632 -0.0080635904 0.027002305 -8.1533351 0 720500 -8.1533357 -8.1533357 0.030799096 0.036416023 0.08719822 -0.031216955 -8.1533357 0 720600 -8.1533357 -8.1533357 -0.00060828268 -0.00030155111 -0.00064539161 -0.00087790531 -8.1533357 0 720700 -8.1533357 -8.1533357 -0.00035691851 -0.00035590787 -0.00035158506 -0.00036326258 -8.1533357 0 720800 -8.1533357 -8.1533357 6.3414026e-06 4.4335222e-06 1.2003335e-05 2.5873504e-06 -8.1533357 0 720900 -8.1533357 -8.1533357 -9.6494602e-08 1.2291985e-07 2.8636792e-07 -6.9877157e-07 -8.1533357 0 720993 -8.1533357 -8.1533357 1.0487214e-10 1.5149675e-09 6.3401963e-10 -1.8343707e-09 -8.1533357 0 Loop time of 11.2054 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15305649056 -8.15333569949 -8.15333569949 Force two-norm initial, final = 0.0574261 5.49945e-11 Force max component initial, final = 0.0562485 1.36569e-11 Final line search alpha, max atom move = 0.5 6.82843e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 93.93 Neigh | 0.085502 | 0.085502 | 0.085502 | 0.0 | 0.76 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 1.29 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.01 Other | | 0.4487 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 720993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720993 -8.1571205 -8.1571205 -7.8622968 1.0371986 -0.14970775 -24.474381 -8.1571205 0 721000 -8.1573764 -8.1573764 -0.65147864 -1.0401645 -1.0931646 0.17889316 -8.1573764 0 721100 -8.1575109 -8.1575109 0.1053572 0.50743773 0.098132259 -0.2894984 -8.1575109 0 721200 -8.1575122 -8.1575122 -0.012786983 -0.004601156 -0.090593092 0.056833298 -8.1575122 0 721300 -8.1575124 -8.1575124 -0.0079551683 0.054617847 -0.010719434 -0.067763918 -8.1575124 0 721400 -8.1575125 -8.1575125 0.0034784356 0.00027779058 -0.0073235596 0.017481076 -8.1575125 0 721500 -8.1575125 -8.1575125 -0.00069055482 -0.0012026668 -0.0018483773 0.00097937964 -8.1575125 0 721567 -8.1575125 -8.1575125 -1.0880094e-05 3.0688255e-05 -4.254098e-05 -2.0787558e-05 -8.1575125 0 Loop time of 9.17421 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1571205061 -8.15751248092 -8.15751248092 Force two-norm initial, final = 0.067358 1.72198e-07 Force max component initial, final = 0.0659805 1.14638e-07 Final line search alpha, max atom move = 1 1.14638e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.698 | 8.698 | 8.698 | 0.0 | 94.81 Neigh | 0.075828 | 0.075828 | 0.075828 | 0.0 | 0.83 Comm | 0.10346 | 0.10346 | 0.10346 | 0.0 | 1.13 Output | 0.020596 | 0.020596 | 0.020596 | 0.0 | 0.22 Modify | 0.037963 | 0.037963 | 0.037963 | 0.0 | 0.41 Other | | 0.2384 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 721567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721567 -8.1619513 -8.1619513 -9.0599691 0.8434127 -0.081960415 -27.94136 -8.1619513 0 721600 -8.1624248 -8.1624248 -0.069683226 0.083548818 -1.5017575 1.209159 -8.1624248 0 721700 -8.1624731 -8.1624731 -0.033206886 0.069898153 -0.11828784 -0.051230968 -8.1624731 0 721800 -8.1624733 -8.1624733 0.017051899 -0.023604604 0.0058067591 0.068953543 -8.1624733 0 721900 -8.1624733 -8.1624733 0.0052681497 0.0083361649 0.0048989093 0.0025693748 -8.1624733 0 722000 -8.1624733 -8.1624733 5.2499635e-05 -0.00029661795 -0.00065681642 0.0011109333 -8.1624733 0 722100 -8.1624733 -8.1624733 -1.3070065e-05 -1.3661422e-05 -4.3520108e-06 -2.1196762e-05 -8.1624733 0 722162 -8.1624733 -8.1624733 -1.8082583e-05 -1.4923641e-05 -3.5189863e-05 -4.1342467e-06 -8.1624733 0 Loop time of 9.57436 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 = -8.16195125576 -8.16247327386 -8.16247327386 Force two-norm initial, final = 0.0768667 1.03731e-07 Force max component initial, final = 0.0752918 9.47791e-08 Final line search alpha, max atom move = 1 9.47791e-08 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.485 | 8.485 | 8.485 | 0.0 | 88.62 Neigh | 0.056472 | 0.056472 | 0.056472 | 0.0 | 0.59 Comm | 0.1697 | 0.1697 | 0.1697 | 0.0 | 1.77 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.041898 | 0.041898 | 0.041898 | 0.0 | 0.44 Other | | 0.8211 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 24 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 : 722162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722162 -8.1675665 -8.1675665 -10.20815 0.43540589 0.062668158 -31.122525 -8.1675665 0 722200 -8.168129 -8.168129 -1.4862076 -0.098485215 -0.74063071 -3.6195068 -8.168129 0 722300 -8.1682269 -8.1682269 -0.10913176 -0.10577236 -0.082346719 -0.13927621 -8.1682269 0 722400 -8.1682276 -8.1682276 -0.05719925 -0.031340742 -0.10065858 -0.03959843 -8.1682276 0 722500 -8.1682277 -8.1682277 0.0046550132 0.0008780112 0.00051064716 0.012576381 -8.1682277 0 722600 -8.1682277 -8.1682277 -0.00026888989 -0.00032043454 -0.00044244731 -4.3787808e-05 -8.1682277 0 722700 -8.1682277 -8.1682277 0.00012823656 0.00027600735 0.00057195698 -0.00046325464 -8.1682277 0 722800 -8.1682277 -8.1682277 5.6581402e-05 2.4989584e-05 -1.3673174e-06 0.00014612194 -8.1682277 0 722841 -8.1682277 -8.1682277 -0.00030074792 -0.00025920062 -0.00018270255 -0.00046034059 -8.1682277 0 Loop time of 10.9454 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1675664974 -8.16822765263 -8.16822765263 Force two-norm initial, final = 0.0855913 1.522e-06 Force max component initial, final = 0.0838192 1.23981e-06 Final line search alpha, max atom move = 1 1.23981e-06 Iterations, force evaluations = 679 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 92.03 Neigh | 0.21499 | 0.21499 | 0.21499 | 0.0 | 1.96 Comm | 0.18538 | 0.18538 | 0.18538 | 0.0 | 1.69 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 0.4704 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722841 -8.1739289 -8.1739289 -11.22645 -0.26414484 0.32760867 -33.742813 -8.1739289 0 722900 -8.1747005 -8.1747005 4.3797121 4.5255773 6.5457774 2.0677816 -8.1747005 0 723000 -8.1747219 -8.1747219 -0.012775409 -0.024330812 0.0029041723 -0.016899588 -8.1747219 0 723100 -8.174722 -8.174722 0.059026362 0.04235648 0.076080199 0.058642408 -8.174722 0 723200 -8.174722 -8.174722 -0.00083802445 -0.00081460502 -0.00084831426 -0.00085115406 -8.174722 0 723300 -8.174722 -8.174722 -0.00067411346 -0.0010704632 0.00038651393 -0.0013383911 -8.174722 0 723400 -8.174722 -8.174722 0.00026046278 0.0004024549 6.7910512e-05 0.00031102292 -8.174722 0 723421 -8.174722 -8.174722 0.00022641241 0.00038290009 6.6043844e-05 0.00023029329 -8.174722 0 Loop time of 9.88444 on 1 procs for 580 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 = -8.17392887554 -8.17472202241 -8.17472202241 Force two-norm initial, final = 0.0928018 1.21595e-06 Force max component initial, final = 0.0908229 1.02987e-06 Final line search alpha, max atom move = 1 1.02987e-06 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.459 | 9.459 | 9.459 | 0.0 | 95.70 Neigh | 0.1365 | 0.1365 | 0.1365 | 0.0 | 1.38 Comm | 0.080931 | 0.080931 | 0.080931 | 0.0 | 0.82 Output | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.21 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.01 Other | | 0.1861 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 32 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 : 723421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723421 -8.1808953 -8.1808953 -11.985597 -1.3904969 0.78477061 -35.351063 -8.1808953 0 723500 -8.1817734 -8.1817734 -0.097648003 -0.28014868 -0.0017203192 -0.011075014 -8.1817734 0 723600 -8.1817826 -8.1817826 0.021566101 0.035058745 0.049306295 -0.019666737 -8.1817826 0 723700 -8.1817827 -8.1817827 -0.020171671 0.028549898 0.0072295738 -0.096294484 -8.1817827 0 723800 -8.1817828 -8.1817828 -0.021195097 -0.012483833 -0.040856122 -0.010245338 -8.1817828 0 723900 -8.1817828 -8.1817828 -0.0048466127 -0.0045917764 -0.0068951877 -0.0030528739 -8.1817828 0 724000 -8.1817828 -8.1817828 -0.00048825219 -0.00066893832 0.0003786452 -0.0011744635 -8.1817828 0 724010 -8.1817828 -8.1817828 -0.00026744597 -0.00036111588 0.0002210592 -0.00066228123 -8.1817828 0 Loop time of 10.0873 on 1 procs for 589 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 = -8.18089533316 -8.18178282049 -8.18178282049 Force two-norm initial, final = 0.0973243 2.13983e-06 Force max component initial, final = 0.0950925 1.78161e-06 Final line search alpha, max atom move = 1 1.78161e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4341 | 9.4341 | 9.4341 | 0.0 | 93.53 Neigh | 0.099075 | 0.099075 | 0.099075 | 0.0 | 0.98 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 1.50 Output | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.20 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.21 Other | | 0.3608 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 724010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724010 -8.1881485 -8.1881485 -12.148292 -2.7598109 1.5317506 -35.216815 -8.1881485 0 724100 -8.1890354 -8.1890354 -0.051743793 -0.12555196 -0.042728101 0.013048682 -8.1890354 0 724200 -8.1890428 -8.1890428 -0.059828825 -0.13557774 0.15634961 -0.20025835 -8.1890428 0 724300 -8.1890431 -8.1890431 -0.10356291 -0.13290769 -0.091169194 -0.08661186 -8.1890431 0 724400 -8.1890432 -8.1890432 -0.024098633 0.0026134882 -0.031109111 -0.043800275 -8.1890432 0 724500 -8.1890433 -8.1890433 0.034100767 -0.018513097 0.043271695 0.077543704 -8.1890433 0 724600 -8.1890433 -8.1890433 -0.00065788307 0.0028355095 -0.0024827147 -0.002326444 -8.1890433 0 724616 -8.1890433 -8.1890433 0.00047302367 0.00067690472 0.00015923094 0.00058293535 -8.1890433 0 Loop time of 10.4491 on 1 procs for 606 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 = -8.18814853453 -8.18904327194 -8.18904327194 Force two-norm initial, final = 0.0972492 2.63319e-06 Force max component initial, final = 0.094671 1.81835e-06 Final line search alpha, max atom move = 1 1.81835e-06 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6621 | 9.6621 | 9.6621 | 0.0 | 92.47 Neigh | 0.15745 | 0.15745 | 0.15745 | 0.0 | 1.51 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 1.18 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.063509 | 0.063509 | 0.063509 | 0.0 | 0.61 Other | | 0.4425 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 50 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 : 724616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724616 -8.1951159 -8.1951159 -11.397282 -4.4157785 2.6748609 -32.450929 -8.1951159 0 724700 -8.1958412 -8.1958412 0.97620776 -0.27388821 2.1935781 1.0089334 -8.1958412 0 724800 -8.1958788 -8.1958788 0.16537812 0.20922 0.16297556 0.12393879 -8.1958788 0 724900 -8.1958819 -8.1958819 -0.10498643 0.13326202 -0.22002694 -0.22819437 -8.1958819 0 725000 -8.1958823 -8.1958823 -0.019267025 -0.0019030791 -0.02259142 -0.033306576 -8.1958823 0 725100 -8.1958823 -8.1958823 -0.01258842 -0.0031844992 0.0028463263 -0.037427088 -8.1958823 0 725200 -8.1958823 -8.1958823 -0.0030559743 -0.0069537191 -0.0056238333 0.0034096293 -8.1958823 0 725300 -8.1958823 -8.1958823 -0.0057014444 -0.0038775126 -0.00385073 -0.0093760905 -8.1958823 0 725400 -8.1958823 -8.1958823 0.0022866467 0.00071060454 0.00059553214 0.0055538035 -8.1958823 0 725500 -8.1958823 -8.1958823 0.0011329691 1.6271541e-06 -0.00031329765 0.0037105778 -8.1958823 0 725600 -8.1958823 -8.1958823 2.2174546e-05 -2.0889819e-05 -2.5190874e-05 0.00011260433 -8.1958823 0 725671 -8.1958823 -8.1958823 -1.2360616e-07 -1.1598396e-06 -1.5915536e-06 2.3805748e-06 -8.1958823 0 Loop time of 17.9443 on 1 procs for 1055 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19511590738 -8.19588231303 -8.19588231303 Force two-norm initial, final = 0.0903643 1.19253e-08 Force max component initial, final = 0.0871822 6.39635e-09 Final line search alpha, max atom move = 0.5 3.19818e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.503 | 16.503 | 16.503 | 0.0 | 91.97 Neigh | 0.069936 | 0.069936 | 0.069936 | 0.0 | 0.39 Comm | 0.30269 | 0.30269 | 0.30269 | 0.0 | 1.69 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.002902 | 0.002902 | 0.002902 | 0.0 | 0.02 Other | | 1.065 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 725671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725671 -8.2009585 -8.2009585 -9.3771526 -6.1496618 4.2625263 -26.244322 -8.2009585 0 725700 -8.2014065 -8.2014065 0.74257392 0.53603142 0.92096967 0.77072067 -8.2014065 0 725800 -8.2014584 -8.2014584 0.18427023 -0.18388286 -0.032336321 0.76902988 -8.2014584 0 725900 -8.2014588 -8.2014588 -0.081263098 -0.12170132 -0.11551857 -0.0065693991 -8.2014588 0 726000 -8.2014589 -8.2014589 -0.011969424 0.00048581761 0.00091344184 -0.03730753 -8.2014589 0 726100 -8.2014589 -8.2014589 0.00099483849 0.0039651917 -0.0004548142 -0.00052586199 -8.2014589 0 726200 -8.2014589 -8.2014589 0.00033057882 0.00024735008 0.00035846587 0.0003859205 -8.2014589 0 726242 -8.2014589 -8.2014589 0.00012294065 0.00019623298 -9.085442e-05 0.0002634434 -8.2014589 0 Loop time of 9.74934 on 1 procs for 571 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20095853841 -8.20145889958 -8.20145889958 Force two-norm initial, final = 0.0749823 1.33338e-06 Force max component initial, final = 0.0704695 7.07463e-07 Final line search alpha, max atom move = 1 7.07463e-07 Iterations, force evaluations = 571 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0355 | 9.0355 | 9.0355 | 0.0 | 92.68 Neigh | 0.1562 | 0.1562 | 0.1562 | 0.0 | 1.60 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 1.24 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.4353 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 726242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726242 -8.2047664 -8.2047664 -6.0242348 -7.5939467 6.1382923 -16.61705 -8.2047664 0 726300 -8.2049556 -8.2049556 -0.18139305 -0.15344681 0.69297607 -1.0837084 -8.2049556 0 726400 -8.2049651 -8.2049651 0.076912443 -0.29982256 0.60733762 -0.076777727 -8.2049651 0 726500 -8.204966 -8.204966 0.013076084 0.0031973476 0.026941634 0.0090892707 -8.204966 0 726600 -8.2049661 -8.2049661 -0.0049434036 -0.018087127 -0.023287676 0.026544593 -8.2049661 0 726700 -8.2049661 -8.2049661 0.00045478718 0.00016665327 0.00024432809 0.00095338016 -8.2049661 0 726733 -8.2049661 -8.2049661 -6.6283349e-05 -0.0001342711 -0.0001393108 7.4731849e-05 -8.2049661 0 Loop time of 8.36105 on 1 procs for 491 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 = -8.20476643076 -8.20496605519 -8.20496605519 Force two-norm initial, final = 0.0527325 6.09093e-07 Force max component initial, final = 0.0446006 3.73743e-07 Final line search alpha, max atom move = 1 3.73743e-07 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8325 | 7.8325 | 7.8325 | 0.0 | 93.68 Neigh | 0.070421 | 0.070421 | 0.070421 | 0.0 | 0.84 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 1.59 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.324 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 726733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726733 -8.2060274 -8.2060274 -1.9938362 -8.6044709 7.8725483 -5.2495859 -8.2060274 0 726800 -8.2060504 -8.2060504 0.042365369 0.037685379 0.028197331 0.061213397 -8.2060504 0 726900 -8.2060513 -8.2060513 0.048027483 0.045426449 0.012547041 0.086108958 -8.2060513 0 727000 -8.2060515 -8.2060515 0.045738091 0.044556008 0.064568266 0.02809 -8.2060515 0 727100 -8.2060516 -8.2060516 0.0024672782 -0.0072125061 0.031864849 -0.017250508 -8.2060516 0 727200 -8.2060516 -8.2060516 0.00045491869 0.00029215157 0.00093325485 0.00013934967 -8.2060516 0 727300 -8.2060516 -8.2060516 0.00024908474 0.00012000762 0.00058352308 4.372353e-05 -8.2060516 0 727400 -8.2060516 -8.2060516 1.1586879e-06 8.0461142e-07 2.3977897e-06 2.736625e-07 -8.2060516 0 727434 -8.2060516 -8.2060516 1.2591852e-05 9.6670165e-07 -1.0274466e-05 4.7083321e-05 -8.2060516 0 Loop time of 11.8605 on 1 procs for 701 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 = -8.20602737402 -8.20605157283 -8.20605157283 Force two-norm initial, final = 0.0344725 1.30074e-07 Force max component initial, final = 0.0230889 1.26344e-07 Final line search alpha, max atom move = 1 1.26344e-07 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 94.09 Neigh | 0.026455 | 0.026455 | 0.026455 | 0.0 | 0.22 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 1.02 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021938 | 0.021938 | 0.021938 | 0.0 | 0.18 Other | | 0.532 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 727434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727434 -8.2049918 -8.2049918 1.8703371 -8.5923687 8.9186707 5.2847093 -8.2049918 0 727500 -8.2050158 -8.2050158 0.028896516 0.048071364 -0.039724541 0.078342725 -8.2050158 0 727600 -8.205016 -8.205016 0.00060180874 0.005183518 -0.0054967749 0.0021186832 -8.205016 0 727700 -8.205016 -8.205016 0.0017523437 0.00088454737 0.002734595 0.0016378888 -8.205016 0 727752 -8.205016 -8.205016 -0.00026043791 -0.00075492738 0.00020112626 -0.00022751261 -8.205016 0 Loop time of 5.41976 on 1 procs for 318 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 = -8.20499179695 -8.20501600664 -8.20501600664 Force two-norm initial, final = 0.036277 2.46714e-06 Force max component initial, final = 0.0239301 2.02627e-06 Final line search alpha, max atom move = 1 2.02627e-06 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9856 | 4.9856 | 4.9856 | 0.0 | 91.99 Neigh | 0.024372 | 0.024372 | 0.024372 | 0.0 | 0.45 Comm | 0.049143 | 0.049143 | 0.049143 | 0.0 | 0.91 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.01 Other | | 0.3599 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 727752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727752 -8.2024744 -8.2024744 4.638925 -7.7767315 9.0596996 12.633807 -8.2024744 0 727800 -8.2025771 -8.2025771 0.050006591 0.27733163 1.0132842 -1.140596 -8.2025771 0 727900 -8.2025799 -8.2025799 -0.052119484 -0.056309292 -0.053567074 -0.046482087 -8.2025799 0 728000 -8.2025801 -8.2025801 0.018911056 0.020868149 0.031521977 0.0043430424 -8.2025801 0 728100 -8.2025801 -8.2025801 -0.0053134205 -0.0081150075 -0.010884296 0.0030590416 -8.2025801 0 728200 -8.2025801 -8.2025801 1.8883395e-05 0.0022181198 0.001521067 -0.0036825365 -8.2025801 0 728300 -8.2025801 -8.2025801 0.00045156979 -9.618698e-05 0.0012125104 0.00023838591 -8.2025801 0 728400 -8.2025801 -8.2025801 2.0882895e-05 2.7210142e-05 1.2086586e-05 2.3351959e-05 -8.2025801 0 728415 -8.2025801 -8.2025801 -5.1611408e-06 -6.5819265e-08 -6.6829776e-06 -8.7346256e-06 -8.2025801 0 Loop time of 11.1164 on 1 procs for 663 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 = -8.20247436604 -8.20258012038 -8.20258012038 Force two-norm initial, final = 0.0472979 3.09542e-08 Force max component initial, final = 0.0339008 2.34366e-08 Final line search alpha, max atom move = 1 2.34366e-08 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 94.28 Neigh | 0.047994 | 0.047994 | 0.047994 | 0.0 | 0.43 Comm | 0.2129 | 0.2129 | 0.2129 | 0.0 | 1.92 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.042201 | 0.042201 | 0.042201 | 0.0 | 0.38 Other | | 0.3328 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 728415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728415 -8.1993574 -8.1993574 6.0013734 -6.5752851 8.4079502 16.171455 -8.1993574 0 728500 -8.1995208 -8.1995208 0.0051880728 -0.14371551 -0.0056751821 0.16495491 -8.1995208 0 728600 -8.1995216 -8.1995216 0.039263975 -0.0063884527 0.074696301 0.049484077 -8.1995216 0 728700 -8.1995217 -8.1995217 0.011996624 -0.0090949606 0.011314595 0.033770237 -8.1995217 0 728800 -8.1995217 -8.1995217 -0.00037217057 -0.0013988346 -0.0003894333 0.0006717562 -8.1995217 0 728873 -8.1995217 -8.1995217 -0.0005123882 -0.00023224719 -0.0005031325 -0.00080178491 -8.1995217 0 Loop time of 7.78423 on 1 procs for 458 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 = -8.19935744064 -8.19952168095 -8.19952168095 Force two-norm initial, final = 0.0529468 2.62224e-06 Force max component initial, final = 0.0434009 2.1517e-06 Final line search alpha, max atom move = 1 2.1517e-06 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1637 | 7.1637 | 7.1637 | 0.0 | 92.03 Neigh | 0.062817 | 0.062817 | 0.062817 | 0.0 | 0.81 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 2.04 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.3979 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 728873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728873 -8.1962708 -8.1962708 6.0536907 -5.3922947 7.1514918 16.401875 -8.1962708 0 728900 -8.1964174 -8.1964174 0.74336953 1.3238903 0.096411258 0.80980702 -8.1964174 0 729000 -8.1964361 -8.1964361 -0.095545197 0.03957173 -0.3539608 0.027753474 -8.1964361 0 729100 -8.196437 -8.196437 0.038795314 -0.038884702 0.1173823 0.037888342 -8.196437 0 729200 -8.196437 -8.196437 -0.037996451 -0.0010245012 -0.070356819 -0.042608032 -8.196437 0 729300 -8.196437 -8.196437 -0.0023374952 0.00055733411 -0.0034178881 -0.0041519316 -8.196437 0 729400 -8.196437 -8.196437 0.001445715 0.0023772073 0.0013601634 0.00059977442 -8.196437 0 729500 -8.196437 -8.196437 -0.00019958348 -0.00029397078 -0.00066169098 0.00035691131 -8.196437 0 729579 -8.196437 -8.196437 4.3347366e-09 -2.0425947e-08 -3.3310174e-08 6.6740331e-08 -8.196437 0 Loop time of 11.9729 on 1 procs for 706 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19627083684 -8.19643704161 -8.19643704161 Force two-norm initial, final = 0.0511646 2.5525e-08 Force max component initial, final = 0.0440293 7.03654e-09 Final line search alpha, max atom move = 0.5 3.51827e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.454 | 11.454 | 11.454 | 0.0 | 95.66 Neigh | 0.046323 | 0.046323 | 0.046323 | 0.0 | 0.39 Comm | 0.1299 | 0.1299 | 0.1299 | 0.0 | 1.08 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 0.341 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 729579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729579 -8.1935815 -8.1935815 5.3930777 -4.1399506 5.7320985 14.587085 -8.1935815 0 729600 -8.1936988 -8.1936988 -0.02539583 0.20911373 -0.4827947 0.19749349 -8.1936988 0 729700 -8.1937094 -8.1937094 0.18771188 0.031478233 0.19235454 0.33930288 -8.1937094 0 729800 -8.1937118 -8.1937118 -0.11281221 -0.096771761 -0.22491417 -0.016750694 -8.1937118 0 729900 -8.193712 -8.193712 0.0018973861 0.038034695 -0.010800321 -0.021542216 -8.193712 0 730000 -8.193712 -8.193712 -0.0039751106 0.0045080931 -0.029630158 0.013196733 -8.193712 0 730100 -8.193712 -8.193712 -0.0075132737 0.0010596382 0.0045666151 -0.028166074 -8.193712 0 730200 -8.193712 -8.193712 0.012189584 0.0098383024 0.010540017 0.016190434 -8.193712 0 730300 -8.193712 -8.193712 0.00041255498 0.0022802031 -0.0060255866 0.0049830485 -8.193712 0 730400 -8.193712 -8.193712 1.7081466e-06 4.5394336e-05 -0.0004037349 0.00036346501 -8.193712 0 730500 -8.193712 -8.193712 -0.00022905538 -0.00019560093 -0.0011484387 0.00065687353 -8.193712 0 730576 -8.193712 -8.193712 0.00012385474 0.00028293803 -3.8077896e-05 0.00012670408 -8.193712 0 Loop time of 16.7535 on 1 procs for 997 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 = -8.19358148438 -8.19371200916 -8.19371200916 Force two-norm initial, final = 0.044422 8.40757e-07 Force max component initial, final = 0.0391668 7.59929e-07 Final line search alpha, max atom move = 1 7.59929e-07 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.937 | 15.937 | 15.937 | 0.0 | 95.13 Neigh | 0.062504 | 0.062504 | 0.062504 | 0.0 | 0.37 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 0.82 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.01 Other | | 0.6146 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 730576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730576 -8.1914891 -8.1914891 4.2548218 -2.9696494 4.2366614 11.497453 -8.1914891 0 730600 -8.1915622 -8.1915622 -0.51006772 -0.54453614 -0.030018515 -0.95564851 -8.1915622 0 730700 -8.1915685 -8.1915685 -0.32872836 -0.25341662 -0.58508825 -0.1476802 -8.1915685 0 730800 -8.1915701 -8.1915701 0.056014489 -0.10047878 0.096218847 0.1723034 -8.1915701 0 730900 -8.1915703 -8.1915703 0.056687936 0.092727345 0.06584242 0.011494043 -8.1915703 0 731000 -8.1915704 -8.1915704 0.0014540474 0.0051342026 -0.013459404 0.012687344 -8.1915704 0 731100 -8.1915704 -8.1915704 -0.0027586171 -0.0033863866 -0.0032502371 -0.0016392276 -8.1915704 0 731200 -8.1915704 -8.1915704 6.5209245e-06 7.2337567e-06 4.9224565e-05 -3.6895548e-05 -8.1915704 0 731277 -8.1915704 -8.1915704 -5.89703e-06 -5.5487839e-06 -1.1410931e-05 -7.3137483e-07 -8.1915704 0 Loop time of 11.7947 on 1 procs for 701 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 = -8.19148905724 -8.19157038464 -8.19157038464 Force two-norm initial, final = 0.0345675 3.66882e-08 Force max component initial, final = 0.0308776 3.06496e-08 Final line search alpha, max atom move = 1 3.06496e-08 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 95.53 Neigh | 0.044672 | 0.044672 | 0.044672 | 0.0 | 0.38 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.89 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.01 Other | | 0.3753 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 731277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731277 -8.1900927 -8.1900927 2.8578972 -1.8888503 2.7265035 7.7360384 -8.1900927 0 731300 -8.1901265 -8.1901265 -0.29990325 0.63501274 -2.2658107 0.73108824 -8.1901265 0 731400 -8.1901297 -8.1901297 0.11613216 0.14622551 0.15938301 0.042787949 -8.1901297 0 731500 -8.1901298 -8.1901298 0.039494632 0.01305418 0.077908755 0.027520959 -8.1901298 0 731600 -8.1901299 -8.1901299 0.0086836642 0.017469937 -0.0018429042 0.010423959 -8.1901299 0 731700 -8.1901299 -8.1901299 0.0019828131 0.0012472553 0.001975229 0.0027259552 -8.1901299 0 731791 -8.1901299 -8.1901299 0.00091063394 0.00098530981 0.00045603658 0.0012905554 -8.1901299 0 Loop time of 8.6535 on 1 procs for 514 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 = -8.19009267204 -8.19012986036 -8.19012986036 Force two-norm initial, final = 0.0230861 4.56491e-06 Force max component initial, final = 0.0207795 3.46646e-06 Final line search alpha, max atom move = 1 3.46646e-06 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.786 | 7.786 | 7.786 | 0.0 | 89.98 Neigh | 0.066412 | 0.066412 | 0.066412 | 0.0 | 0.77 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 1.42 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.03785 | 0.03785 | 0.03785 | 0.0 | 0.44 Other | | 0.6399 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 731791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731791 -8.1894369 -8.1894369 1.3336646 -0.88135012 1.2356683 3.6466758 -8.1894369 0 731800 -8.1894429 -8.1894429 -0.049956479 0.34772881 -0.081650531 -0.41594772 -8.1894429 0 731900 -8.1894455 -8.1894455 0.025096878 0.042928329 0.022061312 0.010300993 -8.1894455 0 732000 -8.1894455 -8.1894455 -0.00022878774 0.00085592923 -0.0010193515 -0.00052294092 -8.1894455 0 732100 -8.1894455 -8.1894455 -0.00010424512 -0.00032809751 -0.00020167961 0.00021704177 -8.1894455 0 732200 -8.1894455 -8.1894455 -1.9423766e-06 -2.0906333e-06 -2.1774243e-06 -1.5590724e-06 -8.1894455 0 732286 -8.1894455 -8.1894455 -2.9148596e-08 -1.823403e-08 -2.1040944e-08 -4.8170815e-08 -8.1894455 0 Loop time of 8.35795 on 1 procs for 495 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 = -8.18943694007 -8.18944548855 -8.18944548855 Force two-norm initial, final = 0.010843 1.61625e-10 Force max component initial, final = 0.00979636 1.29404e-10 Final line search alpha, max atom move = 1 1.29404e-10 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8278 | 7.8278 | 7.8278 | 0.0 | 93.66 Neigh | 0.039406 | 0.039406 | 0.039406 | 0.0 | 0.47 Comm | 0.095767 | 0.095767 | 0.095767 | 0.0 | 1.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.01 Other | | 0.3937 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 732286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732286 -8.1895389 -8.1895389 -0.17367613 0.083381999 -0.15338931 -0.45102107 -8.1895389 0 732300 -8.189539 -8.189539 0.015022128 0.021566552 0.011397813 0.012102018 -8.189539 0 732400 -8.189539 -8.189539 -0.0036581679 0.0093163912 -0.0048357712 -0.015455124 -8.189539 0 732500 -8.189539 -8.189539 -0.0029730366 -0.0036499002 -0.0036386324 -0.0016305771 -8.189539 0 732600 -8.189539 -8.189539 -0.00011825069 -5.4264274e-05 0.00040620964 -0.00070669742 -8.189539 0 732667 -8.189539 -8.189539 4.6730971e-05 0.00011826824 0.00032673345 -0.00030480878 -8.189539 0 Loop time of 6.32361 on 1 procs for 381 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 = -8.18953887647 -8.18953897465 -8.18953897465 Force two-norm initial, final = 0.00131693 1.24383e-06 Force max component initial, final = 0.00121168 8.77775e-07 Final line search alpha, max atom move = 1 8.77775e-07 Iterations, force evaluations = 381 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0805 | 6.0805 | 6.0805 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088592 | 0.088592 | 0.088592 | 0.0 | 1.40 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.01 Other | | 0.1536 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 732667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732667 -8.1903969 -8.1903969 -1.6400888 1.0248785 -1.5046054 -4.4405394 -8.1903969 0 732700 -8.1904081 -8.1904081 0.096026677 0.35362147 0.15049538 -0.21603682 -8.1904081 0 732800 -8.1904088 -8.1904088 -0.019484783 -0.077402112 -0.012634811 0.031582573 -8.1904088 0 732900 -8.1904091 -8.1904091 0.041776889 0.021061042 0.041745139 0.062524485 -8.1904091 0 733000 -8.1904092 -8.1904092 -0.0099229271 -0.014631979 0.01640675 -0.031543552 -8.1904092 0 733100 -8.1904092 -8.1904092 0.0057175367 0.008811922 0.0097907919 -0.0014501038 -8.1904092 0 733200 -8.1904092 -8.1904092 8.6002588e-06 8.3942406e-05 -0.00017646865 0.00011832702 -8.1904092 0 733300 -8.1904092 -8.1904092 -4.4938137e-06 2.4998409e-05 -1.5221916e-05 -2.3257935e-05 -8.1904092 0 733347 -8.1904092 -8.1904092 5.9479409e-06 8.0485339e-06 6.3739096e-06 3.421379e-06 -8.1904092 0 Loop time of 11.4022 on 1 procs for 680 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 = -8.19039685657 -8.19040918789 -8.19040918789 Force two-norm initial, final = 0.0131513 3.07003e-08 Force max component initial, final = 0.0119296 2.16206e-08 Final line search alpha, max atom move = 1 2.16206e-08 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 95.19 Neigh | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.19 Comm | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.77 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.022753 | 0.022753 | 0.022753 | 0.0 | 0.20 Other | | 0.3011 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 733347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733347 -8.1919877 -8.1919877 -3.0230739 1.9629732 -2.8570567 -8.1751382 -8.1919877 0 733400 -8.192028 -8.192028 -0.18557002 -0.21949344 -0.13560093 -0.20161569 -8.192028 0 733500 -8.1920307 -8.1920307 0.11028909 -0.093649298 0.21920211 0.20531445 -8.1920307 0 733600 -8.1920308 -8.1920308 0.063146816 0.091369382 0.045405386 0.05266568 -8.1920308 0 733700 -8.1920308 -8.1920308 -3.4224767e-05 0.00055342368 0.01988185 -0.020537948 -8.1920308 0 733800 -8.1920309 -8.1920309 0.00021261992 0.0009605249 -0.00057057168 0.00024790653 -8.1920309 0 733900 -8.1920309 -8.1920309 0.00036116239 0.00040858283 9.4614401e-05 0.00058028995 -8.1920309 0 734000 -8.1920309 -8.1920309 2.8723997e-06 1.466301e-06 4.6752983e-07 6.6833683e-06 -8.1920309 0 734004 -8.1920309 -8.1920309 3.862561e-07 -2.9495516e-07 -7.2065861e-07 2.1743821e-06 -8.1920309 0 Loop time of 11.0524 on 1 procs for 657 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 = -8.19198773653 -8.19203085013 -8.19203085013 Force two-norm initial, final = 0.0243378 6.86533e-09 Force max component initial, final = 0.0219611 5.84121e-09 Final line search alpha, max atom move = 1 5.84121e-09 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 94.46 Neigh | 0.062466 | 0.062466 | 0.062466 | 0.0 | 0.57 Comm | 0.1769 | 0.1769 | 0.1769 | 0.0 | 1.60 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.01 Other | | 0.3717 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 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 : 734004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734004 -8.1942526 -8.1942526 -4.2995346 2.84344 -4.189264 -11.55278 -8.1942526 0 734100 -8.1943396 -8.1943396 0.0039202752 -0.034144445 0.029170465 0.016734806 -8.1943396 0 734200 -8.1943398 -8.1943398 0.02451718 0.022626186 0.0067959501 0.044129404 -8.1943398 0 734300 -8.1943399 -8.1943399 -0.011205012 -0.001652569 -0.013664475 -0.018297993 -8.1943399 0 734400 -8.1943399 -8.1943399 0.021115431 0.034185998 0.027966646 0.0011936491 -8.1943399 0 734500 -8.1943399 -8.1943399 0.0036915768 0.00017073673 0.0069343722 0.0039696215 -8.1943399 0 734600 -8.1943399 -8.1943399 -0.00026777661 -0.0059637659 0.0053249121 -0.00016447604 -8.1943399 0 734700 -8.1943399 -8.1943399 -0.0026903721 -0.0051917638 -0.00012290476 -0.0027564476 -8.1943399 0 734800 -8.1943399 -8.1943399 0.00010301894 -0.00075898773 0.00034653421 0.00072151035 -8.1943399 0 734900 -8.1943399 -8.1943399 2.5704476e-06 4.9720502e-06 -8.0667181e-06 1.0806011e-05 -8.1943399 0 735000 -8.1943399 -8.1943399 5.4930598e-10 -2.3489986e-09 1.8241859e-09 2.1727306e-09 -8.1943399 0 735052 -8.1943399 -8.1943399 -7.4939732e-09 -1.7061728e-08 -3.6575504e-09 -1.7626413e-09 -8.1943399 0 Loop time of 17.558 on 1 procs for 1048 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19425257291 -8.19433993046 -8.19433993046 Force two-norm initial, final = 0.0345617 4.71686e-11 Force max component initial, final = 0.0310305 4.5816e-11 Final line search alpha, max atom move = 1 4.5816e-11 Iterations, force evaluations = 1048 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.327 | 16.327 | 16.327 | 0.0 | 92.99 Neigh | 0.042826 | 0.042826 | 0.042826 | 0.0 | 0.24 Comm | 0.32663 | 0.32663 | 0.32663 | 0.0 | 1.86 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.01 Other | | 0.8591 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 735052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735052 -8.197069 -8.197069 -5.243237 3.8406519 -5.4708909 -14.099472 -8.197069 0 735100 -8.1971945 -8.1971945 -0.071579966 0.15141456 0.41584584 -0.7820003 -8.1971945 0 735200 -8.1971999 -8.1971999 0.13835449 0.48056589 -0.11329858 0.047796152 -8.1971999 0 735300 -8.1972014 -8.1972014 -0.0015293813 0.069911 -0.17345565 0.098956504 -8.1972014 0 735400 -8.1972018 -8.1972018 -0.097000542 -0.11269071 -0.20886606 0.030555136 -8.1972018 0 735500 -8.197202 -8.197202 0.0003709896 0.0034313533 -0.00090447109 -0.0014139134 -8.197202 0 735600 -8.197202 -8.197202 -0.0014730937 -0.0010625381 -0.0029023782 -0.00045436477 -8.197202 0 735657 -8.197202 -8.197202 -8.4276842e-05 0.00015311838 -0.00016827711 -0.00023767179 -8.197202 0 Loop time of 10.2282 on 1 procs for 605 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 = -8.19706901509 -8.19720196215 -8.19720196215 Force two-norm initial, final = 0.0427367 8.87407e-07 Force max component initial, final = 0.0378638 6.38289e-07 Final line search alpha, max atom move = 1 6.38289e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6254 | 9.6254 | 9.6254 | 0.0 | 94.11 Neigh | 0.047559 | 0.047559 | 0.047559 | 0.0 | 0.46 Comm | 0.15842 | 0.15842 | 0.15842 | 0.0 | 1.55 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.01 Other | | 0.3953 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 735657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735657 -8.2002087 -8.2002087 -5.7021125 4.9503638 -6.6822406 -15.374461 -8.2002087 0 735700 -8.200365 -8.200365 -0.050009616 -0.12425228 0.046433135 -0.0722097 -8.200365 0 735800 -8.2003698 -8.2003698 -0.0092508541 -0.034406765 -0.01229505 0.018949254 -8.2003698 0 735900 -8.2003701 -8.2003701 -0.011856744 -0.0044483534 0.020914073 -0.052035951 -8.2003701 0 736000 -8.2003702 -8.2003702 -0.0131628 0.0054415881 -0.012095426 -0.032834564 -8.2003702 0 736100 -8.2003703 -8.2003703 0.012118806 0.017440001 0.0021150698 0.016801347 -8.2003703 0 736200 -8.2003703 -8.2003703 0.0054512262 0.0077281109 0.012312343 -0.0036867757 -8.2003703 0 736300 -8.2003703 -8.2003703 -0.0027731603 -0.0032204187 0.0038762779 -0.0089753401 -8.2003703 0 736400 -8.2003703 -8.2003703 0.00027787601 0.00030939767 0.00075350971 -0.00022927936 -8.2003703 0 736409 -8.2003703 -8.2003703 -0.00017797051 -0.00032816858 -0.00037510104 0.0001693581 -8.2003703 0 Loop time of 12.6664 on 1 procs for 752 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 = -8.20020867874 -8.20037029132 -8.20037029132 Force two-norm initial, final = 0.0478315 1.41482e-06 Force max component initial, final = 0.0412786 1.00695e-06 Final line search alpha, max atom move = 1 1.00695e-06 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 94.55 Neigh | 0.0040369 | 0.0040369 | 0.0040369 | 0.0 | 0.03 Comm | 0.17574 | 0.17574 | 0.17574 | 0.0 | 1.39 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.01 Other | | 0.509 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 736409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736409 -8.2032725 -8.2032725 -5.4606475 6.0949254 -7.7765482 -14.70032 -8.2032725 0 736500 -8.2034199 -8.2034199 -0.05762536 0.3810701 0.099074341 -0.65302052 -8.2034199 0 736600 -8.2034223 -8.2034223 0.089734298 0.20476078 0.19409617 -0.12965405 -8.2034223 0 736700 -8.2034229 -8.2034229 0.062093094 0.01789158 0.0056992425 0.16268846 -8.2034229 0 736800 -8.2034233 -8.2034233 -0.055092605 -0.082362 -0.1567461 0.073830289 -8.2034233 0 736900 -8.2034234 -8.2034234 0.05937519 0.090149246 0.047849065 0.040127259 -8.2034234 0 737000 -8.2034234 -8.2034234 -0.021958437 -0.037542693 -0.0054931151 -0.022839502 -8.2034234 0 737100 -8.2034234 -8.2034234 0.0073449122 0.016467049 -0.0074227046 0.012990392 -8.2034234 0 737200 -8.2034234 -8.2034234 0.00058683402 0.0014838941 -0.00025037389 0.00052698188 -8.2034234 0 737300 -8.2034234 -8.2034234 0.00058066272 0.00012591665 0.0010529344 0.0005631371 -8.2034234 0 737326 -8.2034234 -8.2034234 4.3970158e-05 3.73372e-06 8.1845222e-05 4.6331534e-05 -8.2034234 0 Loop time of 15.4168 on 1 procs for 917 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 = -8.2032725302 -8.20342339987 -8.20342339987 Force two-norm initial, final = 0.0483727 3.44142e-07 Force max component initial, final = 0.0394592 2.19674e-07 Final line search alpha, max atom move = 1 2.19674e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.51 | 14.51 | 14.51 | 0.0 | 94.12 Neigh | 0.048908 | 0.048908 | 0.048908 | 0.0 | 0.32 Comm | 0.23045 | 0.23045 | 0.23045 | 0.0 | 1.49 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.02314 | 0.02314 | 0.02314 | 0.0 | 0.15 Other | | 0.6042 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 737326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737326 -8.2056306 -8.2056306 -4.0746108 7.344806 -8.4797561 -11.088882 -8.2056306 0 737400 -8.2057186 -8.2057186 -0.04043099 0.12947403 -0.042656366 -0.20811063 -8.2057186 0 737500 -8.2057192 -8.2057192 -0.03283824 0.16708237 -0.069941182 -0.19565591 -8.2057192 0 737600 -8.2057194 -8.2057194 -0.0025036383 0.03915357 -0.030611501 -0.016052984 -8.2057194 0 737700 -8.2057194 -8.2057194 -0.017294363 0.026174018 0.018390388 -0.096447494 -8.2057194 0 737800 -8.2057194 -8.2057194 -0.003176015 0.004917914 0.0067279558 -0.021173915 -8.2057194 0 737900 -8.2057194 -8.2057194 -8.8755501e-05 0.00039718766 0.00024905379 -0.00091250796 -8.2057194 0 737982 -8.2057194 -8.2057194 -0.00057336457 -0.00074573448 -0.00082241875 -0.00015194048 -8.2057194 0 Loop time of 11.0193 on 1 procs for 656 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 = -8.20563058543 -8.20571941122 -8.20571941122 Force two-norm initial, final = 0.0428714 3.02509e-06 Force max component initial, final = 0.0297586 2.20715e-06 Final line search alpha, max atom move = 1 2.20715e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.246 | 10.246 | 10.246 | 0.0 | 92.98 Neigh | 0.046038 | 0.046038 | 0.046038 | 0.0 | 0.42 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 1.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.01 Other | | 0.603 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 737982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737982 -8.2064446 -8.2064446 -1.275659 8.4615662 -8.6239128 -3.6646303 -8.2064446 0 738000 -8.2064585 -8.2064585 -0.015567697 -0.017676731 -0.099833122 0.070806761 -8.2064585 0 738100 -8.2064595 -8.2064595 -0.062248331 -0.084774189 -0.01299966 -0.088971142 -8.2064595 0 738200 -8.2064596 -8.2064596 0.010858016 -0.0035747842 0.052988478 -0.016839647 -8.2064596 0 738300 -8.2064596 -8.2064596 -0.00029472344 0.00028694168 0.0070616509 -0.0082327629 -8.2064596 0 738400 -8.2064596 -8.2064596 0.00028676814 -6.1400946e-05 0.00036372062 0.00055798473 -8.2064596 0 738500 -8.2064596 -8.2064596 -4.3260541e-06 -7.8143482e-06 -6.6997042e-06 1.5358901e-06 -8.2064596 0 738600 -8.2064596 -8.2064596 -2.9274077e-07 -5.7535901e-07 6.383913e-07 -9.4125462e-07 -8.2064596 0 738692 -8.2064596 -8.2064596 5.3368319e-11 3.5346785e-10 -7.4646202e-10 5.5309913e-10 -8.2064596 0 Loop time of 11.9158 on 1 procs for 710 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20644462863 -8.20645960483 -8.20645960483 Force two-norm initial, final = 0.0339517 7.80352e-11 Force max component initial, final = 0.0231397 1.64499e-11 Final line search alpha, max atom move = 0.5 8.22497e-12 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.45 | 11.45 | 11.45 | 0.0 | 96.09 Neigh | 0.002578 | 0.002578 | 0.002578 | 0.0 | 0.02 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.92 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 0.02 Other | | 0.351 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 738692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738692 -8.2049168 -8.2049168 2.875017 9.0196405 -8.010416 7.6158264 -8.2049168 0 738700 -8.2049492 -8.2049492 1.4768478 3.909121 3.3920971 -2.8706747 -8.2049492 0 738800 -8.2049586 -8.2049586 -0.12331746 -0.34295499 -0.20000282 0.17300543 -8.2049586 0 738900 -8.2049589 -8.2049589 -0.043704968 -0.082356538 -0.011384815 -0.037373552 -8.2049589 0 739000 -8.2049589 -8.2049589 -0.055204873 -0.07383687 -0.020220082 -0.071557668 -8.2049589 0 739100 -8.204959 -8.204959 -0.00049803066 -1.3574135e-05 -0.0078244067 0.0063438889 -8.204959 0 739200 -8.204959 -8.204959 0.00094660245 0.00074569351 -0.00021827486 0.0023123887 -8.204959 0 739300 -8.204959 -8.204959 0.0033295476 0.0036381111 0.0023635851 0.0039869466 -8.204959 0 739400 -8.204959 -8.204959 0.00097357735 0.00087891467 0.001007852 0.0010339654 -8.204959 0 739413 -8.204959 -8.204959 3.0130297e-05 5.534937e-05 1.6185803e-05 1.885572e-05 -8.204959 0 Loop time of 12.0794 on 1 procs for 721 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20491678399 -8.20495897146 -8.20495897146 Force two-norm initial, final = 0.0385631 2.87563e-07 Force max component initial, final = 0.0242004 1.4849e-07 Final line search alpha, max atom move = 0.5 7.4245e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 94.69 Neigh | 0.0026188 | 0.0026188 | 0.0026188 | 0.0 | 0.02 Comm | 0.20106 | 0.20106 | 0.20106 | 0.0 | 1.66 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0015724 | 0.0015724 | 0.0015724 | 0.0 | 0.01 Other | | 0.4362 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 739413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739413 -8.2007556 -8.2007556 7.7026998 8.6889955 -6.6429253 21.062029 -8.2007556 0 739500 -8.201024 -8.201024 0.0081791049 -0.39997655 0.32521408 0.099299786 -8.201024 0 739600 -8.2010258 -8.2010258 0.014474095 0.033870592 0.01515744 -0.0056057465 -8.2010258 0 739700 -8.2010259 -8.2010259 0.0087736556 0.025243494 0.015171525 -0.014094052 -8.2010259 0 739800 -8.2010259 -8.2010259 -0.0010916378 -0.0015161691 -0.0010217881 -0.0007369563 -8.2010259 0 739900 -8.2010259 -8.2010259 -3.3416542e-06 -6.7867299e-06 -1.2216513e-05 8.9782799e-06 -8.2010259 0 739998 -8.2010259 -8.2010259 4.3831505e-07 1.1304951e-06 7.0945717e-07 -5.2500715e-07 -8.2010259 0 Loop time of 9.8296 on 1 procs for 585 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 = -8.20075555786 -8.20102587644 -8.20102587644 Force two-norm initial, final = 0.0649832 4.03944e-09 Force max component initial, final = 0.056517 3.03404e-09 Final line search alpha, max atom move = 1 3.03404e-09 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2455 | 9.2455 | 9.2455 | 0.0 | 94.06 Neigh | 0.023021 | 0.023021 | 0.023021 | 0.0 | 0.23 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 1.25 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.4366 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 739998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739998 -8.194492 -8.194492 12.043761 7.5096684 -4.8467474 33.468361 -8.194492 0 740000 -8.1945294 -8.1945294 -0.31110147 1.2387277 2.379136 -4.5511681 -8.1945294 0 740100 -8.1951189 -8.1951189 0.14168265 0.14702408 0.10332216 0.1747017 -8.1951189 0 740200 -8.1951268 -8.1951268 0.069693255 0.10858126 0.017925622 0.082572889 -8.1951268 0 740300 -8.195127 -8.195127 0.011498486 0.0086293062 -0.0031850689 0.02905122 -8.195127 0 740400 -8.195127 -8.195127 -0.00061936024 0.028714302 2.4939305e-05 -0.030597323 -8.195127 0 740500 -8.195127 -8.195127 -0.00014397959 -0.00025488539 -0.00041148762 0.00023443424 -8.195127 0 740600 -8.195127 -8.195127 1.622771e-05 1.6667097e-05 3.0259884e-05 1.7561502e-06 -8.195127 0 740700 -8.195127 -8.195127 -3.6881004e-07 -7.0905774e-07 -3.2018858e-07 -7.7183811e-08 -8.195127 0 740717 -8.195127 -8.195127 1.73767e-07 2.0939578e-07 1.6203931e-07 1.4986592e-07 -8.195127 0 Loop time of 12.1916 on 1 procs for 719 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1944920212 -8.19512700149 -8.19512700149 Force two-norm initial, final = 0.095185 1.53355e-09 Force max component initial, final = 0.0898327 5.62292e-10 Final line search alpha, max atom move = 0.5 2.81146e-10 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 93.18 Neigh | 0.07575 | 0.07575 | 0.07575 | 0.0 | 0.62 Comm | 0.21072 | 0.21072 | 0.21072 | 0.0 | 1.73 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.01 Other | | 0.5436 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 740717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740717 -8.1871654 -8.1871654 14.808144 5.6029295 -3.1423886 41.963893 -8.1871654 0 740800 -8.188102 -8.188102 0.12163141 0.36164461 -0.046583056 0.049832683 -8.188102 0 740900 -8.18811 -8.18811 -0.0054163044 0.048674383 -0.067116113 0.0021928162 -8.18811 0 741000 -8.1881101 -8.1881101 -0.021231851 -0.026401656 -0.012365136 -0.02492876 -8.1881101 0 741100 -8.1881102 -8.1881102 0.00015675842 -0.0006465665 0.00079759042 0.00031925133 -8.1881102 0 741200 -8.1881102 -8.1881102 0.00057313915 0.00042496234 0.00051015195 0.00078430315 -8.1881102 0 741300 -8.1881102 -8.1881102 0.00014986579 1.6395756e-05 -2.2370949e-05 0.00045557257 -8.1881102 0 741400 -8.1881102 -8.1881102 -1.5398399e-05 -6.8539604e-05 -0.00042887168 0.00045121608 -8.1881102 0 741423 -8.1881102 -8.1881102 -4.3163539e-08 -1.209271e-06 8.4134418e-07 2.3843624e-07 -8.1881102 0 Loop time of 11.9217 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18716538698 -8.18811015672 -8.18811015672 Force two-norm initial, final = 0.116745 1.63425e-07 Force max component initial, final = 0.112685 3.04578e-08 Final line search alpha, max atom move = 0.5 1.52289e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.171 | 11.171 | 11.171 | 0.0 | 93.70 Neigh | 0.093542 | 0.093542 | 0.093542 | 0.0 | 0.78 Comm | 0.2089 | 0.2089 | 0.2089 | 0.0 | 1.75 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.01 Other | | 0.4467 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 741423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741423 -8.1797157 -8.1797157 15.807825 3.5308032 -1.8214442 45.714116 -8.1797157 0 741500 -8.1807898 -8.1807898 -0.42268218 -0.034492572 -0.43430426 -0.79924971 -8.1807898 0 741600 -8.1807941 -8.1807941 -0.0076046248 -0.057914808 0.18380727 -0.14870634 -8.1807941 0 741700 -8.1807949 -8.1807949 0.073268968 0.17566649 -0.037644237 0.081784648 -8.1807949 0 741800 -8.1807953 -8.1807953 0.12278323 0.1750941 0.058766678 0.13448893 -8.1807953 0 741900 -8.1807954 -8.1807954 0.0055935574 -0.0048637382 0.032216182 -0.010571771 -8.1807954 0 742000 -8.1807954 -8.1807954 0.00040356516 0.00010055135 -0.0013267689 0.002436913 -8.1807954 0 742100 -8.1807954 -8.1807954 0.0009955301 0.0011589818 -0.00019063505 0.0020182436 -8.1807954 0 742200 -8.1807954 -8.1807954 -0.00034980963 -0.00063285185 -0.00016283664 -0.0002537404 -8.1807954 0 742300 -8.1807954 -8.1807954 -1.07994e-05 -3.0684509e-05 4.7571314e-05 -4.9285004e-05 -8.1807954 0 742400 -8.1807954 -8.1807954 3.1545272e-07 6.3519942e-07 1.7692468e-07 1.3423406e-07 -8.1807954 0 742448 -8.1807954 -8.1807954 7.1864325e-08 3.1948898e-07 -1.4221632e-07 3.8320315e-08 -8.1807954 0 Loop time of 17.3068 on 1 procs for 1025 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 = -8.17971565097 -8.1807953848 -8.1807953848 Force two-norm initial, final = 0.126201 9.60188e-10 Force max component initial, final = 0.122824 8.59035e-10 Final line search alpha, max atom move = 1 8.59035e-10 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.504 | 16.504 | 16.504 | 0.0 | 95.36 Neigh | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.81 Comm | 0.19841 | 0.19841 | 0.19841 | 0.0 | 1.15 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.13 Other | | 0.4411 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 742448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742448 -8.1727132 -8.1727132 15.407653 1.6523032 -0.92778943 45.498446 -8.1727132 0 742500 -8.1737294 -8.1737294 1.9552491 1.5445949 1.1498727 3.1712796 -8.1737294 0 742600 -8.1737616 -8.1737616 0.068641385 0.015227407 0.12270969 0.067987054 -8.1737616 0 742700 -8.1737618 -8.1737618 0.014603137 -0.01260465 0.097359249 -0.040945189 -8.1737618 0 742800 -8.1737618 -8.1737618 8.4683404e-05 -2.2957987e-05 0.00050746422 -0.00023045602 -8.1737618 0 742900 -8.1737618 -8.1737618 -0.00037637076 -0.00034321095 -0.00035156799 -0.00043433333 -8.1737618 0 743000 -8.1737618 -8.1737618 -0.0001776323 -0.00016313684 -0.00031980341 -4.9956646e-05 -8.1737618 0 743044 -8.1737618 -8.1737618 0.0005181678 0.00072504764 0.00054502441 0.00028443135 -8.1737618 0 Loop time of 10.1047 on 1 procs for 596 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 = -8.1727131944 -8.17376183072 -8.17376183072 Force two-norm initial, final = 0.125234 2.56392e-06 Force max component initial, final = 0.122321 1.95074e-06 Final line search alpha, max atom move = 1 1.95074e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4167 | 9.4167 | 9.4167 | 0.0 | 93.19 Neigh | 0.1004 | 0.1004 | 0.1004 | 0.0 | 0.99 Comm | 0.20366 | 0.20366 | 0.20366 | 0.0 | 2.02 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.01 Other | | 0.3825 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 743044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743044 -8.1664242 -8.1664242 14.154575 0.17498756 -0.37573422 42.664472 -8.1664242 0 743100 -8.1673078 -8.1673078 0.076716818 -0.095956033 -0.12833443 0.45444091 -8.1673078 0 743200 -8.1673385 -8.1673385 -0.031493136 -0.2913711 -0.15328973 0.35018143 -8.1673385 0 743300 -8.1673396 -8.1673396 -0.0094764123 0.054663491 -0.12857309 0.045480367 -8.1673396 0 743400 -8.1673402 -8.1673402 -0.035656884 0.035956745 -0.30101364 0.15808624 -8.1673402 0 743500 -8.1673403 -8.1673403 0.036064804 0.029836395 0.048919372 0.029438644 -8.1673403 0 743600 -8.1673403 -8.1673403 0.014950935 0.001407532 -0.0032037633 0.046649037 -8.1673403 0 743700 -8.1673403 -8.1673403 -0.0047383764 -0.0048580769 -0.012486007 0.0031289547 -8.1673403 0 743800 -8.1673403 -8.1673403 0.00020459775 0.00088568551 -0.0033722742 0.0031003819 -8.1673403 0 743900 -8.1673403 -8.1673403 1.8866449e-05 -5.0056283e-06 0.00011006772 -4.8462744e-05 -8.1673403 0 744000 -8.1673403 -8.1673403 -3.5585627e-05 7.4844858e-06 -0.00019434631 8.0104938e-05 -8.1673403 0 744058 -8.1673403 -8.1673403 -2.5213155e-05 -3.7641885e-05 -2.9042382e-05 -8.9551981e-06 -8.1673403 0 Loop time of 17.0198 on 1 procs for 1014 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 = -8.16642420744 -8.16734028436 -8.16734028436 Force two-norm initial, final = 0.117329 1.3168e-07 Force max component initial, final = 0.114775 1.01337e-07 Final line search alpha, max atom move = 1 1.01337e-07 Iterations, force evaluations = 1014 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 92.18 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.68 Comm | 0.27241 | 0.27241 | 0.27241 | 0.0 | 1.60 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.13 Other | | 0.9197 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 744058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744058 -8.1609345 -8.1609345 12.562514 -0.71460104 -0.059229861 38.461373 -8.1609345 0 744100 -8.1616393 -8.1616393 0.45689416 0.15809965 1.1152344 0.097348399 -8.1616393 0 744200 -8.1616794 -8.1616794 0.0274211 -0.35240771 0.16242742 0.27224359 -8.1616794 0 744300 -8.1616804 -8.1616804 -0.0062930256 -0.018168406 -0.023162745 0.022452075 -8.1616804 0 744400 -8.1616805 -8.1616805 0.032261774 0.024483157 0.019496988 0.052805176 -8.1616805 0 744500 -8.1616805 -8.1616805 -0.0013972587 -0.0033548511 0.0010446265 -0.0018815515 -8.1616805 0 744600 -8.1616805 -8.1616805 -3.4058602e-05 -1.278362e-06 -6.4227341e-05 -3.6670102e-05 -8.1616805 0 744648 -8.1616805 -8.1616805 -8.4494231e-06 -9.6149903e-06 -8.0508997e-06 -7.6823793e-06 -8.1616805 0 Loop time of 9.97749 on 1 procs for 590 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 = -8.16093449347 -8.16168045743 -8.16168045743 Force two-norm initial, final = 0.105775 8.07078e-08 Force max component initial, final = 0.103532 2.58993e-08 Final line search alpha, max atom move = 1 2.58993e-08 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3041 | 9.3041 | 9.3041 | 0.0 | 93.25 Neigh | 0.053757 | 0.053757 | 0.053757 | 0.0 | 0.54 Comm | 0.17441 | 0.17441 | 0.17441 | 0.0 | 1.75 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.4437 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 744648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744648 -8.1612487 -8.1612487 0.83797451 0.19784219 -0.32312529 2.6392066 -8.1612487 0 744700 -8.1612526 -8.1612526 -0.091069915 -0.22993086 -0.15711934 0.11384045 -8.1612526 0 744800 -8.1612527 -8.1612527 0.068511293 0.10896789 0.050724218 0.045841765 -8.1612527 0 744900 -8.1612527 -8.1612527 -0.0069520613 -0.0028053802 -0.008964675 -0.0090861288 -8.1612527 0 745000 -8.1612527 -8.1612527 -0.00023516965 -0.00021479734 -0.00073111602 0.00024040441 -8.1612527 0 745100 -8.1612527 -8.1612527 0.00063715906 0.00033154765 0.00098931783 0.00059061169 -8.1612527 0 745200 -8.1612527 -8.1612527 -4.4067724e-05 -9.563207e-05 1.0156688e-05 -4.6727791e-05 -8.1612527 0 745300 -8.1612527 -8.1612527 2.91119e-06 -5.7570337e-06 3.3237443e-06 1.1166859e-05 -8.1612527 0 745339 -8.1612527 -8.1612527 1.0644045e-07 2.508502e-07 -7.1121671e-09 7.5583333e-08 -8.1612527 0 Loop time of 11.5693 on 1 procs for 691 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 = -8.16124867815 -8.16125273513 -8.16125273513 Force two-norm initial, final = 0.00733057 8.94731e-10 Force max component initial, final = 0.00710847 6.75671e-10 Final line search alpha, max atom move = 1 6.75671e-10 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 92.78 Neigh | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.19 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 1.24 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.038171 | 0.038171 | 0.038171 | 0.0 | 0.33 Other | | 0.6308 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 745339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745339 -8.1558236 -8.1558236 10.863352 -1.1620935 0.054022936 33.698126 -8.1558236 0 745400 -8.1563836 -8.1563836 0.642247 1.569582 -0.44264287 0.79980183 -8.1563836 0 745500 -8.1563993 -8.1563993 0.16626585 0.39708322 0.00097002843 0.1007443 -8.1563993 0 745600 -8.1563998 -8.1563998 0.09628828 -0.0080988019 0.06481099 0.23215265 -8.1563998 0 745700 -8.1563999 -8.1563999 0.058012404 0.20007742 -0.029392465 0.00335226 -8.1563999 0 745800 -8.1564 -8.1564 -0.058910903 -0.017163607 -0.054683453 -0.10488565 -8.1564 0 745900 -8.1564 -8.1564 -0.00052842464 -0.010883343 -0.0032793975 0.012577466 -8.1564 0 746000 -8.1564 -8.1564 0.0053160922 0.010620669 0.004821411 0.00050619694 -8.1564 0 746100 -8.1564 -8.1564 0.0016287715 -0.0020910145 0.011285785 -0.0043084564 -8.1564 0 746200 -8.1564 -8.1564 0.00015778561 -0.00029506795 0.00059845271 0.00016997207 -8.1564 0 746300 -8.1564 -8.1564 -0.0016544634 -0.002421331 -0.0016995319 -0.00084252729 -8.1564 0 746400 -8.1564 -8.1564 -4.9389962e-05 -5.1785523e-05 -5.0997391e-05 -4.5386974e-05 -8.1564 0 746407 -8.1564 -8.1564 5.7539089e-08 -4.7698284e-06 -2.8766854e-06 7.8191311e-06 -8.1564 0 Loop time of 17.9638 on 1 procs for 1068 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15582357995 -8.15639999106 -8.15639999106 Force two-norm initial, final = 0.0927073 6.27533e-08 Force max component initial, final = 0.0907669 2.1061e-08 Final line search alpha, max atom move = 0.5 1.05305e-08 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.757 | 16.757 | 16.757 | 0.0 | 93.28 Neigh | 0.072493 | 0.072493 | 0.072493 | 0.0 | 0.40 Comm | 0.25817 | 0.25817 | 0.25817 | 0.0 | 1.44 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0023363 | 0.0023363 | 0.0023363 | 0.0 | 0.01 Other | | 0.8738 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 746407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746407 -8.1519149 -8.1519149 9.1492049 -1.3459311 0.14418244 28.649363 -8.1519149 0 746500 -8.152335 -8.152335 -0.030646623 -0.21430701 -0.90347822 1.0258454 -8.152335 0 746600 -8.1523364 -8.1523364 0.018841689 0.013180218 0.030078185 0.013266664 -8.1523364 0 746700 -8.1523365 -8.1523365 0.0096869012 0.0054245249 0.0094759557 0.014160223 -8.1523365 0 746800 -8.1523366 -8.1523366 0.00017620469 -0.002203204 0.0017382689 0.00099354924 -8.1523366 0 746900 -8.1523366 -8.1523366 0.00017144979 -0.0011085902 0.0018096722 -0.00018673263 -8.1523366 0 747000 -8.1523366 -8.1523366 0.00016471732 -0.00069459542 0.0014692748 -0.00028052738 -8.1523366 0 747100 -8.1523366 -8.1523366 -1.3686167e-05 -3.3540188e-05 3.1859442e-06 -1.0704255e-05 -8.1523366 0 747113 -8.1523366 -8.1523366 3.9144075e-08 -2.768706e-06 -1.2129982e-06 4.0991365e-06 -8.1523366 0 Loop time of 11.9291 on 1 procs for 706 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15191491784 -8.1523365591 -8.1523365591 Force two-norm initial, final = 0.0788548 6.1977e-08 Force max component initial, final = 0.0772085 1.27571e-08 Final line search alpha, max atom move = 0.5 6.37854e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 94.67 Neigh | 0.047557 | 0.047557 | 0.047557 | 0.0 | 0.40 Comm | 0.20837 | 0.20837 | 0.20837 | 0.0 | 1.75 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.038511 | 0.038511 | 0.038511 | 0.0 | 0.32 Other | | 0.3406 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 747113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747113 -8.1487262 -8.1487262 7.5149069 -1.3181175 0.1825477 23.680291 -8.1487262 0 747200 -8.1490121 -8.1490121 -0.14813702 -0.12067332 -0.1736928 -0.15004493 -8.1490121 0 747300 -8.149018 -8.149018 -0.050307403 -0.010930656 -0.10601888 -0.033972668 -8.149018 0 747400 -8.1490184 -8.1490184 0.0025726857 0.0079075762 0.025518131 -0.025707651 -8.1490184 0 747500 -8.1490184 -8.1490184 -0.11855608 -0.15714206 -0.075052006 -0.12347417 -8.1490184 0 747600 -8.1490184 -8.1490184 0.00041114669 -0.0018453347 0.0041006108 -0.0010218361 -8.1490184 0 747700 -8.1490184 -8.1490184 0.00031533958 0.00050181205 3.8024064e-05 0.00040618264 -8.1490184 0 747742 -8.1490184 -8.1490184 -0.00010037153 0.00015577975 -0.0004942789 3.7384555e-05 -8.1490184 0 Loop time of 10.589 on 1 procs for 629 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 = -8.14872624041 -8.14901844919 -8.14901844919 Force two-norm initial, final = 0.0652058 1.45586e-06 Force max component initial, final = 0.0638466 1.33314e-06 Final line search alpha, max atom move = 1 1.33314e-06 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9197 | 9.9197 | 9.9197 | 0.0 | 93.68 Neigh | 0.067052 | 0.067052 | 0.067052 | 0.0 | 0.63 Comm | 0.20528 | 0.20528 | 0.20528 | 0.0 | 1.94 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.20 Other | | 0.3751 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 747742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747742 -8.1462075 -8.1462075 5.9808449 -1.1454639 0.19111521 18.896883 -8.1462075 0 747800 -8.146392 -8.146392 0.06373328 0.01883876 -0.2174986 0.38985968 -8.146392 0 747900 -8.1463964 -8.1463964 0.00060747654 -0.0039748031 0.0025974836 0.0031997491 -8.1463964 0 748000 -8.1463965 -8.1463965 -0.004703523 -0.0033182655 -0.015483812 0.0046915083 -8.1463965 0 748100 -8.1463965 -8.1463965 0.00014885592 -0.0027064503 0.0023270005 0.00082601757 -8.1463965 0 748200 -8.1463965 -8.1463965 -0.00022363968 -0.00055310217 -0.00010560845 -1.2208432e-05 -8.1463965 0 748300 -8.1463965 -8.1463965 4.825105e-05 7.9191087e-05 3.8393042e-05 2.716902e-05 -8.1463965 0 748367 -8.1463965 -8.1463965 -1.6029222e-05 -1.9745516e-05 5.0405429e-06 -3.3382691e-05 -8.1463965 0 Loop time of 10.5005 on 1 procs for 625 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 = -8.1462074912 -8.14639645199 -8.14639645199 Force two-norm initial, final = 0.0520486 1.13506e-07 Force max component initial, final = 0.0509696 9.00426e-08 Final line search alpha, max atom move = 1 9.00426e-08 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9434 | 9.9434 | 9.9434 | 0.0 | 94.69 Neigh | 0.026572 | 0.026572 | 0.026572 | 0.0 | 0.25 Comm | 0.14683 | 0.14683 | 0.14683 | 0.0 | 1.40 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.01 Other | | 0.3821 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 748367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748367 -8.1443126 -8.1443126 4.4779669 -0.9499158 0.17401007 14.209806 -8.1443126 0 748400 -8.1444139 -8.1444139 -0.31089252 -0.18454838 -0.5309263 -0.21720287 -8.1444139 0 748500 -8.1444216 -8.1444216 -0.018958826 -0.01062555 -0.023404586 -0.022846341 -8.1444216 0 748600 -8.1444217 -8.1444217 0.07746637 0.089804298 0.12078741 0.021807403 -8.1444217 0 748700 -8.1444217 -8.1444217 -0.0005485235 -0.0015106502 -0.00097085208 0.00083593182 -8.1444217 0 748800 -8.1444217 -8.1444217 -0.00047329242 -0.00048902739 -0.0005477359 -0.00038311396 -8.1444217 0 748900 -8.1444217 -8.1444217 -9.0752237e-05 -0.00011316604 -0.00010331965 -5.5771021e-05 -8.1444217 0 749000 -8.1444217 -8.1444217 -0.00016764656 -0.00015646896 -0.00017270665 -0.00017376407 -8.1444217 0 749073 -8.1444217 -8.1444217 -1.5069799e-08 5.9982285e-08 -8.0908145e-08 -2.4283537e-08 -8.1444217 0 Loop time of 11.83 on 1 procs for 706 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 = -8.1443125656 -8.14442168651 -8.14442168651 Force two-norm initial, final = 0.0391619 1.45748e-08 Force max component initial, final = 0.0383398 3.60426e-09 Final line search alpha, max atom move = 0.5 1.80213e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 93.91 Neigh | 0.040715 | 0.040715 | 0.040715 | 0.0 | 0.34 Comm | 0.16859 | 0.16859 | 0.16859 | 0.0 | 1.43 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.01 Other | | 0.5095 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 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 : 749073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749073 -8.1429947 -8.1429947 3.044958 -0.74663732 0.13889885 9.7426124 -8.1429947 0 749100 -8.1430435 -8.1430435 0.083182548 0.19584841 0.70634606 -0.65264682 -8.1430435 0 749200 -8.1430473 -8.1430473 0.038264011 -0.013886557 0.12615696 0.0025216333 -8.1430473 0 749300 -8.1430474 -8.1430474 -0.034131786 -0.05446077 -0.012084424 -0.035850164 -8.1430474 0 749400 -8.1430474 -8.1430474 0.0075886456 -0.013499644 0.020181263 0.016084318 -8.1430474 0 749500 -8.1430474 -8.1430474 0.014646944 0.028978336 0.028733005 -0.013770509 -8.1430474 0 749600 -8.1430474 -8.1430474 -0.00082982956 -0.00029785571 -0.00030983991 -0.0018817931 -8.1430474 0 749700 -8.1430474 -8.1430474 2.5298773e-05 2.6687911e-05 3.955817e-05 9.6502375e-06 -8.1430474 0 749751 -8.1430474 -8.1430474 -2.4543285e-05 -1.9376056e-06 -2.9292375e-05 -4.2399873e-05 -8.1430474 0 Loop time of 11.4059 on 1 procs for 678 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 = -8.14299469404 -8.14304741794 -8.14304741794 Force two-norm initial, final = 0.0268772 1.41715e-07 Force max component initial, final = 0.0262933 1.14429e-07 Final line search alpha, max atom move = 1 1.14429e-07 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 91.93 Neigh | 0.042046 | 0.042046 | 0.042046 | 0.0 | 0.37 Comm | 0.22702 | 0.22702 | 0.22702 | 0.0 | 1.99 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.017855 | 0.017855 | 0.017855 | 0.0 | 0.16 Other | | 0.633 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 749751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749751 -8.1422319 -8.1422319 1.7311541 -0.4895236 0.091667489 5.5913186 -8.1422319 0 749800 -8.1422491 -8.1422491 0.019042999 0.065533682 -0.023697954 0.01529327 -8.1422491 0 749900 -8.1422495 -8.1422495 -0.0013180934 -0.014696285 0.0058167134 0.004925292 -8.1422495 0 750000 -8.1422495 -8.1422495 0.0089043812 0.016659668 0.0051242449 0.0049292303 -8.1422495 0 750100 -8.1422496 -8.1422496 -0.0011971623 -0.0070259292 -0.0059299819 0.0093644241 -8.1422496 0 750198 -8.1422496 -8.1422496 -3.8473027e-05 -8.9999246e-06 -5.1673314e-05 -5.4745842e-05 -8.1422496 0 Loop time of 7.49772 on 1 procs for 447 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 = -8.14223186541 -8.14224955573 -8.14224955573 Force two-norm initial, final = 0.015439 2.37588e-07 Force max component initial, final = 0.0150924 1.47774e-07 Final line search alpha, max atom move = 1 1.47774e-07 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8309 | 6.8309 | 6.8309 | 0.0 | 91.11 Neigh | 0.026612 | 0.026612 | 0.026612 | 0.0 | 0.35 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 2.08 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.01 Other | | 0.4831 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 750198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750198 -8.1420157 -8.1420157 0.48929933 -0.18621457 0.050019287 1.6040933 -8.1420157 0 750200 -8.1420158 -8.1420158 0.053309066 0.13421362 0.1294486 -0.10373502 -8.1420158 0 750300 -8.1420172 -8.1420172 -0.020296451 -0.030956192 -0.0095858661 -0.020347294 -8.1420172 0 750400 -8.1420172 -8.1420172 -0.00054684257 -0.00013394677 -0.0013458336 -0.00016074736 -8.1420172 0 750500 -8.1420172 -8.1420172 -4.5955715e-05 -0.00055466148 -0.00010776629 0.00052456063 -8.1420172 0 750553 -8.1420172 -8.1420172 -1.0220189e-08 6.2827015e-08 -2.6598469e-07 1.7249711e-07 -8.1420172 0 Loop time of 5.92171 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14201572852 -8.14201721241 -8.14201721241 Force two-norm initial, final = 0.00444312 4.26736e-08 Force max component initial, final = 0.0043303 1.24439e-08 Final line search alpha, max atom move = 0.5 6.22195e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5094 | 5.5094 | 5.5094 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075084 | 0.075084 | 0.075084 | 0.0 | 1.27 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.01 Other | | 0.3363 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 750553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750553 -8.1423441 -8.1423441 -0.68537853 0.1638018 0.025577405 -2.2455148 -8.1423441 0 750600 -8.142347 -8.142347 0.13543504 -0.0046747909 -0.028865056 0.43984496 -8.142347 0 750700 -8.1423471 -8.1423471 0.0065766771 0.004737461 0.022289657 -0.007297087 -8.1423471 0 750786 -8.1423471 -8.1423471 -0.0010543328 -0.0019275316 -0.00086324717 -0.00037221957 -8.1423471 0 Loop time of 3.95978 on 1 procs for 233 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 = -8.14234412558 -8.1423470867 -8.1423470867 Force two-norm initial, final = 0.0061932 6.20431e-06 Force max component initial, final = 0.00606202 5.20336e-06 Final line search alpha, max atom move = 1 5.20336e-06 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7631 | 3.7631 | 3.7631 | 0.0 | 95.03 Neigh | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.03 Comm | 0.02987 | 0.02987 | 0.02987 | 0.0 | 0.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.01 Other | | 0.1649 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 750786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750786 -8.1432225 -8.1432225 -1.87615 0.41982235 -0.021887486 -6.0263848 -8.1432225 0 750800 -8.1432405 -8.1432405 -0.87157367 -3.1111128 -1.1331998 1.6295916 -8.1432405 0 750900 -8.1432442 -8.1432442 -0.0045944962 -0.013962577 -0.024086843 0.024265931 -8.1432442 0 751000 -8.1432443 -8.1432443 -0.033123351 -0.034604325 -0.046821735 -0.017943992 -8.1432443 0 751100 -8.1432443 -8.1432443 -0.0015822925 -0.0020866415 -0.0013426796 -0.0013175564 -8.1432443 0 751200 -8.1432443 -8.1432443 -1.2654075e-05 -2.7192312e-05 -4.1071599e-06 -6.6627541e-06 -8.1432443 0 751300 -8.1432443 -8.1432443 -9.5915939e-08 -5.7624462e-08 -9.0043983e-08 -1.4007937e-07 -8.1432443 0 751354 -8.1432443 -8.1432443 -1.075488e-08 -4.8204572e-09 -1.5350733e-08 -1.2093451e-08 -8.1432443 0 Loop time of 9.5308 on 1 procs for 568 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 = -8.14322254735 -8.14324427146 -8.14324427146 Force two-norm initial, final = 0.0166162 6.68966e-11 Force max component initial, final = 0.0162682 4.1435e-11 Final line search alpha, max atom move = 1 4.1435e-11 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9538 | 8.9538 | 8.9538 | 0.0 | 93.95 Neigh | 0.019595 | 0.019595 | 0.019595 | 0.0 | 0.21 Comm | 0.15724 | 0.15724 | 0.15724 | 0.0 | 1.65 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.3987 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 751354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751354 -8.1446639 -8.1446639 -3.0642597 0.62390292 -0.066233066 -9.750449 -8.1446639 0 751400 -8.1447198 -8.1447198 -0.088367298 -0.37626202 -0.058803564 0.16996369 -8.1447198 0 751500 -8.1447218 -8.1447218 -0.014463802 0.11762699 -0.030223358 -0.13079504 -8.1447218 0 751600 -8.1447218 -8.1447218 0.00072101493 -0.0069321624 -0.00094693374 0.010042141 -8.1447218 0 751680 -8.1447218 -8.1447218 1.6837295e-05 0.00026007631 0.00010078084 -0.00031034527 -8.1447218 0 Loop time of 5.48716 on 1 procs for 326 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 = -8.14466387676 -8.14472183779 -8.14472183779 Force two-norm initial, final = 0.0268746 1.41315e-06 Force max component initial, final = 0.0263183 8.37675e-07 Final line search alpha, max atom move = 1 8.37675e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8387 | 4.8387 | 4.8387 | 0.0 | 88.18 Neigh | 0.044869 | 0.044869 | 0.044869 | 0.0 | 0.82 Comm | 0.20955 | 0.20955 | 0.20955 | 0.0 | 3.82 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.01 Other | | 0.3932 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 751680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751680 -8.146693 -8.146693 -4.235875 0.83954902 -0.09357876 -13.453595 -8.146693 0 751700 -8.1467912 -8.1467912 0.14531325 -0.014148846 0.61286459 -0.16277601 -8.1467912 0 751800 -8.1468014 -8.1468014 0.15624276 -0.013986972 0.55568882 -0.072973583 -8.1468014 0 751900 -8.1468036 -8.1468036 0.090206373 -0.15862046 0.2001413 0.22909828 -8.1468036 0 752000 -8.1468045 -8.1468045 0.12058314 0.095217198 0.028467027 0.23806519 -8.1468045 0 752100 -8.1468054 -8.1468054 0.0071183947 0.018108127 -0.01323394 0.016480997 -8.1468054 0 752200 -8.1468054 -8.1468054 0.0005765115 0.00090589713 0.00033354252 0.00049009487 -8.1468054 0 752263 -8.1468054 -8.1468054 4.7196262e-05 0.00035749706 -5.2720087e-05 -0.00016318819 -8.1468054 0 Loop time of 9.867 on 1 procs for 583 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 = -8.14669304172 -8.14680538177 -8.14680538177 Force two-norm initial, final = 0.0370743 1.0826e-06 Force max component initial, final = 0.0363071 9.64511e-07 Final line search alpha, max atom move = 1 9.64511e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9847 | 8.9847 | 8.9847 | 0.0 | 91.06 Neigh | 0.025026 | 0.025026 | 0.025026 | 0.0 | 0.25 Comm | 0.20194 | 0.20194 | 0.20194 | 0.0 | 2.05 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.01 Other | | 0.6538 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 752263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752263 -8.1493506 -8.1493506 -5.4317841 0.99524232 -0.11893472 -17.17166 -8.1493506 0 752300 -8.1495277 -8.1495277 0.16160002 0.14752171 0.23288285 0.10439549 -8.1495277 0 752400 -8.1495366 -8.1495366 -0.026163174 0.012852043 0.0069880211 -0.098329585 -8.1495366 0 752500 -8.1495366 -8.1495366 0.0073193727 0.0033606062 0.0090826049 0.0095149069 -8.1495366 0 752574 -8.1495366 -8.1495366 -0.00030588721 0.00031959033 -0.0016816119 0.00044435993 -8.1495366 0 Loop time of 5.20665 on 1 procs for 311 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 = -8.14935055447 -8.14953661905 -8.14953661905 Force two-norm initial, final = 0.047302 4.84207e-06 Force max component initial, final = 0.046329 4.53563e-06 Final line search alpha, max atom move = 1 4.53563e-06 Iterations, force evaluations = 311 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9004 | 4.9004 | 4.9004 | 0.0 | 94.12 Neigh | 0.0040596 | 0.0040596 | 0.0040596 | 0.0 | 0.08 Comm | 0.068929 | 0.068929 | 0.068929 | 0.0 | 1.32 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.01 Other | | 0.2325 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 752574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752574 -8.1526851 -8.1526851 -6.6675063 1.0528272 -0.14551092 -20.909835 -8.1526851 0 752600 -8.1529415 -8.1529415 0.85524394 0.68652502 0.66126696 1.2179398 -8.1529415 0 752700 -8.152964 -8.152964 -0.59841522 -0.15337512 -0.655768 -0.98610254 -8.152964 0 752800 -8.1529653 -8.1529653 0.19658715 0.2467319 0.14491652 0.19811302 -8.1529653 0 752900 -8.1529654 -8.1529654 -0.062410474 -0.093495834 -0.049087969 -0.044647619 -8.1529654 0 753000 -8.1529655 -8.1529655 0.0011348978 -0.009487726 0.00867614 0.0042162793 -8.1529655 0 753100 -8.1529655 -8.1529655 -0.0045605092 -0.0018191504 -0.0083294659 -0.0035329112 -8.1529655 0 753200 -8.1529655 -8.1529655 -0.00052026496 -0.00014423241 0.00044303509 -0.0018595976 -8.1529655 0 753300 -8.1529655 -8.1529655 9.6760581e-06 -2.6501804e-05 5.3811202e-05 1.7187761e-06 -8.1529655 0 753344 -8.1529655 -8.1529655 4.5567507e-05 -2.0282323e-05 9.88119e-05 5.8172945e-05 -8.1529655 0 Loop time of 12.9633 on 1 procs for 770 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15268513594 -8.15296552541 -8.15296552541 Force two-norm initial, final = 0.0575685 3.5056e-07 Force max component initial, final = 0.0563959 2.66409e-07 Final line search alpha, max atom move = 0.5 1.33205e-07 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.37 | 12.37 | 12.37 | 0.0 | 95.42 Neigh | 0.08822 | 0.08822 | 0.08822 | 0.0 | 0.68 Comm | 0.066019 | 0.066019 | 0.066019 | 0.0 | 0.51 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.14 Other | | 0.4207 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 753344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753344 -8.1567487 -8.1567487 -7.8709042 1.0171763 -0.11132193 -24.518567 -8.1567487 0 753400 -8.157132 -8.157132 -1.9937014 -2.4221907 -0.1088799 -3.4500334 -8.157132 0 753500 -8.1571405 -8.1571405 0.014940546 -0.27836465 0.47123038 -0.14804409 -8.1571405 0 753600 -8.1571419 -8.1571419 -0.088720934 -0.019489963 -0.23538759 -0.011285253 -8.1571419 0 753700 -8.157142 -8.157142 -0.0014176038 -0.10650863 0.0922858 0.0099700187 -8.157142 0 753800 -8.1571421 -8.1571421 -0.092410471 -0.068502727 -0.11736936 -0.091359321 -8.1571421 0 753900 -8.1571421 -8.1571421 0.014420014 0.026575633 0.025516024 -0.0088316136 -8.1571421 0 754000 -8.1571421 -8.1571421 0.0010772005 -0.0055349973 0.0036528107 0.0051137882 -8.1571421 0 754100 -8.1571421 -8.1571421 -0.0005282363 -0.00041004849 -0.00072846086 -0.00044619955 -8.1571421 0 754200 -8.1571421 -8.1571421 0.00013793413 -1.0496499e-05 0.00017697489 0.00024732399 -8.1571421 0 754222 -8.1571421 -8.1571421 1.718524e-05 5.9453442e-05 0.00015692974 -0.00016482746 -8.1571421 0 Loop time of 14.7944 on 1 procs for 878 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 = -8.15674874508 -8.15714214361 -8.15714214361 Force two-norm initial, final = 0.0674768 8.78994e-07 Force max component initial, final = 0.0661024 4.44375e-07 Final line search alpha, max atom move = 1 4.44375e-07 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.041 | 14.041 | 14.041 | 0.0 | 94.91 Neigh | 0.035158 | 0.035158 | 0.035158 | 0.0 | 0.24 Comm | 0.20424 | 0.20424 | 0.20424 | 0.0 | 1.38 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.022397 | 0.022397 | 0.022397 | 0.0 | 0.15 Other | | 0.4915 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 754222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754222 -8.1615831 -8.1615831 -9.0767636 0.81690865 -0.035438118 -28.011761 -8.1615831 0 754300 -8.1620993 -8.1620993 0.53700937 0.8342805 -1.2570821 2.0338297 -8.1620993 0 754400 -8.1621062 -8.1621062 0.14907473 -0.10037818 0.1249887 0.42261367 -8.1621062 0 754500 -8.1621069 -8.1621069 0.0089287341 0.10340343 -0.082278481 0.0056612557 -8.1621069 0 754600 -8.1621072 -8.1621072 -0.014168771 0.018999333 -0.052990287 -0.0085153582 -8.1621072 0 754700 -8.1621073 -8.1621073 -0.0097542988 -0.037956749 0.0079388117 0.00075504069 -8.1621073 0 754800 -8.1621073 -8.1621073 -0.00019064792 0.0013711046 -0.0024818471 0.00053879875 -8.1621073 0 754900 -8.1621073 -8.1621073 1.4379953e-05 -0.00010492479 9.1916221e-05 5.6148433e-05 -8.1621073 0 754991 -8.1621073 -8.1621073 0.00032016586 0.00037822896 0.0003007332 0.00028153541 -8.1621073 0 Loop time of 13.0579 on 1 procs for 769 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16158309341 -8.16210726644 -8.16210726644 Force two-norm initial, final = 0.077058 1.53403e-06 Force max component initial, final = 0.0754845 1.01862e-06 Final line search alpha, max atom move = 1 1.01862e-06 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 94.49 Neigh | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.98 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 1.42 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.02 Other | | 0.4047 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 754991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754991 -8.1672101 -8.1672101 -10.242795 0.40092563 0.11350427 -31.242815 -8.1672101 0 755000 -8.1676865 -8.1676865 -15.169788 -11.836166 -6.4708665 -27.202332 -8.1676865 0 755100 -8.1678434 -8.1678434 0.30622396 4.4395753 -1.9090207 -1.6118827 -8.1678434 0 755200 -8.1678757 -8.1678757 0.29929579 0.094248184 0.46539242 0.33824678 -8.1678757 0 755300 -8.1678762 -8.1678762 -0.032241833 -0.059338669 -0.17500154 0.13761471 -8.1678762 0 755400 -8.1678763 -8.1678763 0.0036954269 -0.00022592652 0.00028531086 0.011026896 -8.1678763 0 755500 -8.1678763 -8.1678763 -1.664714e-05 -0.00077173369 -0.0061183763 0.0068401686 -8.1678763 0 755600 -8.1678763 -8.1678763 -0.00046265404 -0.0017593776 -0.000453739 0.00082515449 -8.1678763 0 755635 -8.1678763 -8.1678763 -0.00055683629 -0.00062487332 3.8134031e-05 -0.0010837696 -8.1678763 0 Loop time of 10.9997 on 1 procs for 644 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 = -8.16721008823 -8.16787629219 -8.16787629219 Force two-norm initial, final = 0.085921 3.93678e-06 Force max component initial, final = 0.0841464 2.91897e-06 Final line search alpha, max atom move = 1 2.91897e-06 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.316 | 10.316 | 10.316 | 0.0 | 93.79 Neigh | 0.12454 | 0.12454 | 0.12454 | 0.0 | 1.13 Comm | 0.165 | 0.165 | 0.165 | 0.0 | 1.50 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.01 Other | | 0.3924 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755635 -8.1736033 -8.1736033 -11.293537 -0.31188321 0.38548899 -33.954217 -8.1736033 0 755700 -8.1743644 -8.1743644 -2.2823026 -1.3980118 -5.1719864 -0.27690973 -8.1743644 0 755800 -8.1744066 -8.1744066 0.03542676 -0.0066461999 0.033021354 0.079905125 -8.1744066 0 755900 -8.1744068 -8.1744068 -0.023514044 0.022407833 -0.020686554 -0.072263411 -8.1744068 0 756000 -8.1744069 -8.1744069 -0.0084983311 -0.020345416 0.0030724017 -0.0082219796 -8.1744069 0 756100 -8.1744069 -8.1744069 0.0043282907 0.010097318 -0.0051798027 0.0080673568 -8.1744069 0 756200 -8.1744069 -8.1744069 0.0011101283 -0.0063854899 0.0077257412 0.0019901336 -8.1744069 0 756300 -8.1744069 -8.1744069 -0.0018928426 -0.00010734908 -0.0040438132 -0.0015273655 -8.1744069 0 756400 -8.1744069 -8.1744069 -6.1035375e-05 -0.00021404183 -5.9615446e-05 9.0551148e-05 -8.1744069 0 756500 -8.1744069 -8.1744069 4.7415075e-06 1.7829764e-06 4.8797638e-06 7.5617823e-06 -8.1744069 0 756600 -8.1744069 -8.1744069 -5.514823e-08 -1.0574358e-07 -2.1419112e-08 -3.8281997e-08 -8.1744069 0 756610 -8.1744069 -8.1744069 9.8286738e-09 3.1304287e-08 -1.8086436e-08 1.6268171e-08 -8.1744069 0 Loop time of 16.4217 on 1 procs for 975 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 = -8.17360325996 -8.17440689395 -8.17440689395 Force two-norm initial, final = 0.0933855 1.29059e-10 Force max component initial, final = 0.0913952 8.42005e-11 Final line search alpha, max atom move = 1 8.42005e-11 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.082 | 15.082 | 15.082 | 0.0 | 91.84 Neigh | 0.097806 | 0.097806 | 0.097806 | 0.0 | 0.60 Comm | 0.31626 | 0.31626 | 0.31626 | 0.0 | 1.93 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.018717 | 0.018717 | 0.018717 | 0.0 | 0.11 Other | | 0.907 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 756610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756610 -8.1806355 -8.1806355 -12.108297 -1.4543564 0.84775514 -35.718288 -8.1806355 0 756700 -8.181529 -8.181529 -0.27606831 -0.33325645 -0.41822782 -0.076720661 -8.181529 0 756800 -8.1815423 -8.1815423 0.26915388 0.34994746 0.29568832 0.16182586 -8.1815423 0 756900 -8.1815424 -8.1815424 0.010168573 0.0019012282 0.0066697966 0.021934694 -8.1815424 0 757000 -8.1815425 -8.1815425 0.0054962995 0.0050950778 0.0061317424 0.0052620783 -8.1815425 0 757053 -8.1815425 -8.1815425 -6.7495742e-06 -0.00040759374 0.00027082796 0.00011651705 -8.1815425 0 Loop time of 7.15201 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 = -8.18063545899 -8.18154247562 -8.18154247562 Force two-norm initial, final = 0.0983431 1.51436e-06 Force max component initial, final = 0.0960831 1.0956e-06 Final line search alpha, max atom move = 1 1.0956e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5334 | 6.5334 | 6.5334 | 0.0 | 91.35 Neigh | 0.14652 | 0.14652 | 0.14652 | 0.0 | 2.05 Comm | 0.13196 | 0.13196 | 0.13196 | 0.0 | 1.85 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.01 Other | | 0.3391 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 757053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757053 -8.1880128 -8.1880128 -12.359787 -2.848834 1.599689 -35.830215 -8.1880128 0 757100 -8.1888808 -8.1888808 -1.5458975 -2.2418508 -1.3576415 -1.0382004 -8.1888808 0 757200 -8.1889406 -8.1889406 0.018888226 0.036720944 -0.0062713122 0.026215046 -8.1889406 0 757300 -8.1889409 -8.1889409 0.0043100686 0.10018669 -0.017670295 -0.069586187 -8.1889409 0 757400 -8.1889409 -8.1889409 0.0008605211 -0.00011505734 0.0041987752 -0.0015021546 -8.1889409 0 757500 -8.1889409 -8.1889409 0.0014263763 0.002895012 0.00099245402 0.00039166289 -8.1889409 0 757563 -8.1889409 -8.1889409 9.0402055e-06 -1.4935681e-05 6.8698898e-05 -2.66426e-05 -8.1889409 0 Loop time of 8.28313 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18801275987 -8.18894087778 -8.18894087778 Force two-norm initial, final = 0.0989554 2.20169e-07 Force max component initial, final = 0.0963219 1.84571e-07 Final line search alpha, max atom move = 1 1.84571e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7526 | 7.7526 | 7.7526 | 0.0 | 93.59 Neigh | 0.08426 | 0.08426 | 0.08426 | 0.0 | 1.02 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 1.43 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.26 Other | | 0.3059 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757563 -8.1951923 -8.1951923 -11.740879 -4.5510649 2.7507957 -33.422367 -8.1951923 0 757600 -8.1959432 -8.1959432 0.18739084 0.86964452 -0.63013677 0.32266476 -8.1959432 0 757700 -8.1960085 -8.1960085 -0.0096196262 -0.15958141 -0.076094537 0.20681707 -8.1960085 0 757800 -8.1960089 -8.1960089 0.13951987 0.077142636 0.2579484 0.083468576 -8.1960089 0 757900 -8.1960089 -8.1960089 2.2906025e-06 6.4217601e-07 -0.00061093039 0.00061716002 -8.1960089 0 758000 -8.1960089 -8.1960089 -0.00012492604 0.00010870083 0.00012287071 -0.00060634964 -8.1960089 0 758100 -8.1960089 -8.1960089 -0.00010354345 0.00011376014 5.1894053e-05 -0.00047628456 -8.1960089 0 758110 -8.1960089 -8.1960089 4.1883068e-05 4.319154e-05 4.1863992e-05 4.0593673e-05 -8.1960089 0 Loop time of 8.86887 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19519233965 -8.19600892037 -8.19600892037 Force two-norm initial, final = 0.0930687 2.22057e-07 Force max component initial, final = 0.0897927 1.15964e-07 Final line search alpha, max atom move = 1 1.15964e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1545 | 8.1545 | 8.1545 | 0.0 | 91.95 Neigh | 0.18481 | 0.18481 | 0.18481 | 0.0 | 2.08 Comm | 0.099584 | 0.099584 | 0.099584 | 0.0 | 1.12 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.01 Other | | 0.4286 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 758110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758110 -8.2013587 -8.2013587 -9.8749182 -6.358694 4.3750558 -27.641116 -8.2013587 0 758200 -8.2019076 -8.2019076 0.34282054 0.55492347 0.080796859 0.3927413 -8.2019076 0 758300 -8.2019178 -8.2019178 -0.02123255 0.0037140173 -0.10163796 0.034226296 -8.2019178 0 758400 -8.201918 -8.201918 -0.0099547556 -0.047836575 -0.048181244 0.066153552 -8.201918 0 758500 -8.201918 -8.201918 0.00044017195 0.0030588045 -0.001794163 5.5874362e-05 -8.201918 0 758600 -8.201918 -8.201918 0.00010120596 0.00014421596 -0.0020129177 0.0021723196 -8.201918 0 758700 -8.201918 -8.201918 2.6186547e-05 -0.00011664955 0.0001581839 3.7025295e-05 -8.201918 0 758711 -8.201918 -8.201918 1.3099407e-05 1.8986176e-05 1.4074478e-05 6.2375676e-06 -8.201918 0 Loop time of 9.6527 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 = -8.20135870352 -8.20191800601 -8.20191800601 Force two-norm initial, final = 0.0788582 7.19234e-08 Force max component initial, final = 0.0742192 5.09577e-08 Final line search alpha, max atom move = 1 5.09577e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1159 | 9.1159 | 9.1159 | 0.0 | 94.44 Neigh | 0.094921 | 0.094921 | 0.094921 | 0.0 | 0.98 Comm | 0.059547 | 0.059547 | 0.059547 | 0.0 | 0.62 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.23 Other | | 0.3605 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 758711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758711 -8.2055839 -8.2055839 -6.6484826 -7.8864059 6.3243758 -18.383418 -8.2055839 0 758800 -8.2058202 -8.2058202 -0.62952533 -1.4924996 -1.0311357 0.63505928 -8.2058202 0 758900 -8.205829 -8.205829 -0.070964262 -0.020850847 0.19588874 -0.38793068 -8.205829 0 759000 -8.2058301 -8.2058301 -0.13392805 -0.06919351 -0.34563317 0.013042535 -8.2058301 0 759100 -8.2058305 -8.2058305 0.023679571 0.077771591 0.031983893 -0.038716771 -8.2058305 0 759200 -8.2058305 -8.2058305 0.04229065 0.05680257 0.041286996 0.028782384 -8.2058305 0 759300 -8.2058305 -8.2058305 0.019303669 0.0088704196 0.013104923 0.035935664 -8.2058305 0 759400 -8.2058305 -8.2058305 0.00019295073 -0.00049540286 -0.00011147924 0.0011857343 -8.2058305 0 759426 -8.2058305 -8.2058305 3.2497754e-05 3.0825048e-05 3.5798569e-05 3.0869647e-05 -8.2058305 0 Loop time of 11.4186 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20558389562 -8.20583050583 -8.20583050583 Force two-norm initial, final = 0.0574376 4.3245e-07 Force max component initial, final = 0.0493397 9.60335e-08 Final line search alpha, max atom move = 0.5 4.80168e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 95.12 Neigh | 0.0092771 | 0.0092771 | 0.0092771 | 0.0 | 0.08 Comm | 0.1448 | 0.1448 | 0.1448 | 0.0 | 1.27 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.01 Other | | 0.4009 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 759426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759426 -8.2072792 -8.2072792 -2.7013536 -9.0553218 8.1688168 -7.2175556 -8.2072792 0 759500 -8.2073205 -8.2073205 -0.08101096 -0.1481386 -0.075954888 -0.018939394 -8.2073205 0 759600 -8.207321 -8.207321 -0.011540549 -0.0030568214 -0.028717372 -0.0028474533 -8.207321 0 759700 -8.207321 -8.207321 0.0076406408 -0.0022919724 0.00091799051 0.024295904 -8.207321 0 759800 -8.207321 -8.207321 0.0029250686 0.00078849097 0.0025227925 0.0054639224 -8.207321 0 759900 -8.207321 -8.207321 0.00025415978 -7.1508154e-05 8.5895752e-05 0.00074809175 -8.207321 0 760000 -8.207321 -8.207321 7.0443696e-05 4.9444433e-05 0.00013953385 2.2352803e-05 -8.207321 0 760100 -8.207321 -8.207321 1.727989e-07 3.9242593e-07 1.8005323e-07 -5.4082456e-08 -8.207321 0 760139 -8.207321 -8.207321 -9.3211677e-09 -1.3689378e-08 2.245068e-08 -3.6724805e-08 -8.207321 0 Loop time of 11.377 on 1 procs for 713 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 = -8.20727921576 -8.20732102927 -8.20732102927 Force two-norm initial, final = 0.0382848 2.10256e-10 Force max component initial, final = 0.0242971 9.85431e-11 Final line search alpha, max atom move = 0.5 4.92715e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.721 | 10.721 | 10.721 | 0.0 | 94.23 Neigh | 0.043497 | 0.043497 | 0.043497 | 0.0 | 0.38 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 1.23 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.01 Other | | 0.4704 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 760139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760139 -8.2066015 -8.2066015 1.3347185 -8.9927448 9.4001335 3.5967669 -8.2066015 0 760200 -8.2066165 -8.2066165 0.029500555 -0.0084193095 -0.015543021 0.112464 -8.2066165 0 760300 -8.2066166 -8.2066166 -0.0090965541 -0.016094215 -0.007147506 -0.0040479417 -8.2066166 0 760400 -8.2066166 -8.2066166 -0.001177792 -0.0024025529 0.0082284963 -0.0093593195 -8.2066166 0 760500 -8.2066166 -8.2066166 -0.0010438194 -0.001523688 0.0027820354 -0.0043898056 -8.2066166 0 760554 -8.2066166 -8.2066166 -7.0401231e-05 -6.4015866e-05 -9.0537297e-05 -5.665053e-05 -8.2066166 0 Loop time of 6.58034 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20660154913 -8.20661662437 -8.20661662437 Force two-norm initial, final = 0.0362796 5.59903e-07 Force max component initial, final = 0.0252197 2.42852e-07 Final line search alpha, max atom move = 0.5 1.21426e-07 Iterations, force evaluations = 415 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1875 | 6.1875 | 6.1875 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076336 | 0.076336 | 0.076336 | 0.0 | 1.16 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.33 Other | | 0.2947 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 760554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760554 -8.2043216 -8.2043216 4.2386249 -8.1831118 9.5550226 11.343964 -8.2043216 0 760600 -8.204406 -8.204406 0.081892536 -1.1946526 0.94897486 0.49135537 -8.204406 0 760700 -8.2044085 -8.2044085 -0.031127491 -0.18203695 0.044979532 0.043674949 -8.2044085 0 760800 -8.204409 -8.204409 0.027448876 -0.023085906 0.04735926 0.058073274 -8.204409 0 760900 -8.204409 -8.204409 0.045453723 0.097747098 0.072896023 -0.034281953 -8.204409 0 761000 -8.2044092 -8.2044092 0.016848244 -0.0031299915 0.036356284 0.01731844 -8.2044092 0 761100 -8.2044092 -8.2044092 0.013987545 0.015977581 0.011707816 0.014277237 -8.2044092 0 761200 -8.2044092 -8.2044092 0.0018091849 0.0050609635 -0.0013663576 0.0017329488 -8.2044092 0 761300 -8.2044092 -8.2044092 6.7189023e-05 0.0011332079 -0.00018199608 -0.00074964477 -8.2044092 0 761400 -8.2044092 -8.2044092 -0.00021057345 6.9362035e-06 -0.00010375607 -0.00053490049 -8.2044092 0 761500 -8.2044092 -8.2044092 0.00014451445 0.00018415436 0.00023443049 1.4958497e-05 -8.2044092 0 761600 -8.2044092 -8.2044092 -9.2550364e-05 -0.00025899712 0.00023582818 -0.00025448215 -8.2044092 0 761611 -8.2044092 -8.2044092 5.610573e-08 4.0079175e-07 -2.0006939e-07 -3.2405164e-08 -8.2044092 0 Loop time of 16.7925 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20432156162 -8.20440915641 -8.20440915641 Force two-norm initial, final = 0.0459918 1.58627e-07 Force max component initial, final = 0.0304363 3.73053e-08 Final line search alpha, max atom move = 0.5 1.86527e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.808 | 15.808 | 15.808 | 0.0 | 94.13 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 0.14 Comm | 0.37329 | 0.37329 | 0.37329 | 0.0 | 2.22 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.01 Other | | 0.586 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 761611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761611 -8.2013359 -8.2013359 5.6942203 -6.9766857 8.8510324 15.208314 -8.2013359 0 761700 -8.2014836 -8.2014836 -0.079446967 0.0026282452 -0.11506344 -0.12590571 -8.2014836 0 761800 -8.2014841 -8.2014841 0.0079930021 0.067428713 0.0068423452 -0.050292052 -8.2014841 0 761900 -8.2014841 -8.2014841 0.0069626201 0.097600248 -0.0049019105 -0.071810477 -8.2014841 0 762000 -8.2014841 -8.2014841 0.0013826939 0.0035504138 0.001688221 -0.001090553 -8.2014841 0 762100 -8.2014841 -8.2014841 0.010096414 0.011248583 0.0076893259 0.011351332 -8.2014841 0 762200 -8.2014841 -8.2014841 -3.4969908e-06 -0.00011940281 -0.00017225169 0.00028116353 -8.2014841 0 762245 -8.2014841 -8.2014841 -2.997711e-05 0.00026361885 7.8212063e-05 -0.00043176225 -8.2014841 0 Loop time of 10.0951 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20133589944 -8.20148412421 -8.20148412421 Force two-norm initial, final = 0.0516624 1.37769e-06 Force max component initial, final = 0.0408109 1.15855e-06 Final line search alpha, max atom move = 1 1.15855e-06 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5739 | 9.5739 | 9.5739 | 0.0 | 94.84 Neigh | 0.06942 | 0.06942 | 0.06942 | 0.0 | 0.69 Comm | 0.097563 | 0.097563 | 0.097563 | 0.0 | 0.97 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.01 Other | | 0.3526 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762245 -8.1983093 -8.1983093 5.9178568 -5.664351 7.5963651 15.821556 -8.1983093 0 762300 -8.1984634 -8.1984634 -0.075965189 -0.2873579 1.3304847 -1.2710223 -8.1984634 0 762400 -8.198466 -8.198466 0.0039680402 -0.027859281 0.034686468 0.0050769335 -8.198466 0 762500 -8.1984661 -8.1984661 0.0074990975 0.011008923 -0.009326517 0.020814886 -8.1984661 0 762600 -8.1984661 -8.1984661 -0.080247236 -0.029842673 -0.13234023 -0.078558806 -8.1984661 0 762700 -8.1984662 -8.1984662 0.00051680134 0.0006352805 7.8360616e-05 0.00083676289 -8.1984662 0 762768 -8.1984662 -8.1984662 0.00010633684 0.00039627799 -5.9501201e-05 -1.7766267e-05 -8.1984662 0 Loop time of 8.3419 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19830928453 -8.19846615102 -8.19846615102 Force two-norm initial, final = 0.0504508 1.11614e-06 Force max component initial, final = 0.0424654 1.06401e-06 Final line search alpha, max atom move = 1 1.06401e-06 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8228 | 7.8228 | 7.8228 | 0.0 | 93.78 Neigh | 0.047536 | 0.047536 | 0.047536 | 0.0 | 0.57 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 1.66 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.26 Other | | 0.3117 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 762768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762768 -8.1956453 -8.1956453 5.3319261 -4.3353135 6.1005541 14.230538 -8.1956453 0 762800 -8.1957602 -8.1957602 -0.66906266 -0.75164072 0.98893355 -2.2444808 -8.1957602 0 762900 -8.1957706 -8.1957706 0.2608881 0.11654676 0.086172539 0.579945 -8.1957706 0 763000 -8.195771 -8.195771 0.053652071 0.058941545 0.10135079 0.00066387516 -8.195771 0 763100 -8.1957711 -8.1957711 0.0085714502 0.011352301 -0.013240342 0.027602392 -8.1957711 0 763200 -8.1957711 -8.1957711 -0.020649434 -0.032698133 -0.046083144 0.016832976 -8.1957711 0 763300 -8.1957711 -8.1957711 0.0035490665 0.0033024052 0.0032943475 0.0040504468 -8.1957711 0 763400 -8.1957711 -8.1957711 -8.8018056e-05 -5.2679183e-05 -3.5217793e-05 -0.00017615719 -8.1957711 0 763479 -8.1957711 -8.1957711 6.7782925e-08 -7.7303759e-07 -3.9549515e-06 4.9313379e-06 -8.1957711 0 Loop time of 11.3474 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19564532757 -8.19577111292 -8.19577111292 Force two-norm initial, final = 0.0440346 2.97947e-08 Force max component initial, final = 0.0382037 1.32382e-08 Final line search alpha, max atom move = 0.5 6.61912e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 93.79 Neigh | 0.089694 | 0.089694 | 0.089694 | 0.0 | 0.79 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.92 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.01 Other | | 0.5083 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 763479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763479 -8.1935629 -8.1935629 4.2138315 -3.1054608 4.4748374 11.272118 -8.1935629 0 763500 -8.1936323 -8.1936323 -0.13530464 -0.33151399 0.084330694 -0.15873063 -8.1936323 0 763600 -8.1936418 -8.1936418 0.067489906 -0.035244366 0.049733639 0.18798044 -8.1936418 0 763700 -8.1936419 -8.1936419 0.017379569 0.012197708 0.0055594483 0.03438155 -8.1936419 0 763800 -8.1936419 -8.1936419 0.0056415685 0.002708179 0.0043110643 0.0099054622 -8.1936419 0 763900 -8.1936419 -8.1936419 -0.0019714018 -0.0010984603 -0.00064827979 -0.0041674653 -8.1936419 0 764000 -8.1936419 -8.1936419 -3.6029242e-05 0.00037816825 8.1967227e-05 -0.0005682232 -8.1936419 0 764100 -8.1936419 -8.1936419 -1.2221304e-06 0.00028103387 -9.8121995e-05 -0.00018657827 -8.1936419 0 764185 -8.1936419 -8.1936419 -1.7610082e-09 1.3971667e-07 -6.1797866e-08 -8.3201831e-08 -8.1936419 0 Loop time of 11.176 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19356285607 -8.19364188527 -8.19364188527 Force two-norm initial, final = 0.0343089 2.1294e-08 Force max component initial, final = 0.0302677 4.12959e-09 Final line search alpha, max atom move = 0.5 2.0648e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 95.30 Neigh | 0.02458 | 0.02458 | 0.02458 | 0.0 | 0.22 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 1.11 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.01 Other | | 0.3749 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 764185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764185 -8.1921708 -8.1921708 2.8100572 -1.9718801 2.8476921 7.5543595 -8.1921708 0 764200 -8.1922 -8.1922 -0.69000291 -1.8631611 0.13827491 -0.34512255 -8.1922 0 764300 -8.1922068 -8.1922068 -0.010438885 0.06761956 -0.078882408 -0.020053805 -8.1922068 0 764400 -8.1922068 -8.1922068 0.0010632223 0.0059226731 -0.0072495853 0.0045165791 -8.1922068 0 764500 -8.1922068 -8.1922068 0.00014864964 0.0012545184 -0.00059260267 -0.0002159668 -8.1922068 0 764545 -8.1922068 -8.1922068 1.3532575e-07 1.8875692e-05 -9.7953944e-06 -8.6743206e-06 -8.1922068 0 Loop time of 5.72998 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19217075935 -8.1922068048 -8.1922068048 Force two-norm initial, final = 0.0227893 1.35241e-07 Force max component initial, final = 0.0202882 5.07008e-08 Final line search alpha, max atom move = 0.5 2.53504e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.46 | 5.46 | 5.46 | 0.0 | 95.29 Neigh | 0.024425 | 0.024425 | 0.024425 | 0.0 | 0.43 Comm | 0.05004 | 0.05004 | 0.05004 | 0.0 | 0.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Other | | 0.1946 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 764545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764545 -8.1915206 -8.1915206 1.3205894 -0.91043139 1.3096729 3.5625267 -8.1915206 0 764600 -8.1915286 -8.1915286 -0.068257229 -0.059389895 -0.11461706 -0.030764734 -8.1915286 0 764700 -8.1915288 -8.1915288 0.023814457 -0.03252535 0.040963756 0.063004965 -8.1915288 0 764800 -8.1915289 -8.1915289 -0.041064264 -0.062795859 -0.030416395 -0.029980539 -8.1915289 0 764900 -8.1915289 -8.1915289 0.041662312 0.045100766 0.043498399 0.036387769 -8.1915289 0 764990 -8.1915289 -8.1915289 7.4984736e-06 0.00034311969 -0.00023361945 -8.7004827e-05 -8.1915289 0 Loop time of 7.05322 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 = -8.19152064303 -8.19152889511 -8.19152889511 Force two-norm initial, final = 0.0107111 1.1505e-06 Force max component initial, final = 0.00956873 9.21663e-07 Final line search alpha, max atom move = 1 9.21663e-07 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5065 | 6.5065 | 6.5065 | 0.0 | 92.25 Neigh | 0.023153 | 0.023153 | 0.023153 | 0.0 | 0.33 Comm | 0.13867 | 0.13867 | 0.13867 | 0.0 | 1.97 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.3838 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 764990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764990 -8.1916328 -8.1916328 -0.1928076 0.099685915 -0.17959359 -0.49851512 -8.1916328 0 765000 -8.1916329 -8.1916329 -0.032268477 -0.033200358 -0.027952591 -0.035652483 -8.1916329 0 765100 -8.191633 -8.191633 0.0094078381 0.015083331 0.0046027403 0.0085374432 -8.191633 0 765200 -8.191633 -8.191633 -0.0012955558 -0.0015795021 -0.0018371731 -0.00046999198 -8.191633 0 765300 -8.191633 -8.191633 0.00024710717 0.00013701419 0.00032468282 0.00027962451 -8.191633 0 765354 -8.191633 -8.191633 6.889398e-05 0.00012716394 2.4206689e-05 5.5311311e-05 -8.191633 0 Loop time of 5.73851 on 1 procs for 364 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 = -8.19163282723 -8.191632951 -8.191632951 Force two-norm initial, final = 0.00146857 4.14809e-07 Force max component initial, final = 0.00133905 3.4157e-07 Final line search alpha, max atom move = 1 3.4157e-07 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2355 | 5.2355 | 5.2355 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 2.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.021214 | 0.021214 | 0.021214 | 0.0 | 0.37 Other | | 0.3132 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 765354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765354 -8.1925048 -8.1925048 -1.6652844 1.0848151 -1.6292737 -4.4513947 -8.1925048 0 765400 -8.192517 -8.192517 -0.0013529629 -0.10282535 0.057508266 0.041258198 -8.192517 0 765500 -8.1925173 -8.1925173 0.0014706456 0.010965632 0.02133782 -0.027891516 -8.1925173 0 765600 -8.1925173 -8.1925173 -0.00092675456 -0.0015098107 -0.0039848197 0.0027143667 -8.1925173 0 765700 -8.1925173 -8.1925173 -0.006960164 -0.013020551 -0.005763763 -0.0020961777 -8.1925173 0 765800 -8.1925173 -8.1925173 -4.3409091e-05 -0.00024517736 -0.00021244009 0.00032739018 -8.1925173 0 765900 -8.1925173 -8.1925173 -0.0005650507 -0.0011157023 -0.00089329257 0.00031384278 -8.1925173 0 766000 -8.1925173 -8.1925173 -2.9674646e-05 -4.8444705e-05 -4.1011302e-05 4.3206956e-07 -8.1925173 0 766079 -8.1925173 -8.1925173 4.9933503e-06 5.2503674e-06 4.5698054e-06 5.1598783e-06 -8.1925173 0 Loop time of 11.4136 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 = -8.19250479587 -8.19251729729 -8.19251729729 Force two-norm initial, final = 0.0133202 2.34644e-08 Force max component initial, final = 0.0119567 1.41016e-08 Final line search alpha, max atom move = 1 1.41016e-08 Iterations, force evaluations = 725 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 93.90 Neigh | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 1.30 Output | 0.020599 | 0.020599 | 0.020599 | 0.0 | 0.18 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 0.5241 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 766079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766079 -8.1941095 -8.1941095 -3.035992 2.0746237 -3.0524957 -8.1301039 -8.1941095 0 766100 -8.194147 -8.194147 -0.69090724 -2.2435192 -0.57655679 0.74735423 -8.194147 0 766200 -8.1941524 -8.1941524 0.080013942 -0.053734807 0.066445009 0.22733162 -8.1941524 0 766300 -8.1941525 -8.1941525 0.00025555994 0.01532731 -0.010280383 -0.0042802477 -8.1941525 0 766400 -8.1941525 -8.1941525 -0.0047415011 -0.0087200055 0.00017613717 -0.0056806351 -8.1941525 0 766500 -8.1941525 -8.1941525 0.0001453566 0.00025196409 -0.0010002625 0.0011843682 -8.1941525 0 766600 -8.1941525 -8.1941525 -0.0020880162 0.00047189459 -0.00012883876 -0.0066071046 -8.1941525 0 766700 -8.1941525 -8.1941525 0.00024402446 0.00050294675 0.00018249098 4.6635655e-05 -8.1941525 0 766791 -8.1941525 -8.1941525 3.3200741e-06 3.0448986e-07 5.0287173e-06 4.6270151e-06 -8.1941525 0 Loop time of 11.2446 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19410950402 -8.19415251463 -8.19415251463 Force two-norm initial, final = 0.0244623 2.16541e-07 Force max component initial, final = 0.0218365 5.06343e-08 Final line search alpha, max atom move = 0.5 2.53171e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 95.62 Neigh | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.19 Comm | 0.083783 | 0.083783 | 0.083783 | 0.0 | 0.75 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.01 Other | | 0.3854 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 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 : 766791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766791 -8.1963797 -8.1963797 -4.2806863 3.0276755 -4.4679268 -11.401808 -8.1963797 0 766800 -8.1964365 -8.1964365 -0.36652235 -0.15556959 -0.13468627 -0.80931118 -8.1964365 0 766900 -8.1964636 -8.1964636 -0.063024086 -0.1921297 0.062575152 -0.05951771 -8.1964636 0 767000 -8.1964649 -8.1964649 -0.036271943 -0.030209313 0.11569831 -0.19430482 -8.1964649 0 767100 -8.1964654 -8.1964654 -0.0089796098 -0.063030179 0.048252991 -0.012161641 -8.1964654 0 767200 -8.1964657 -8.1964657 -0.025864273 -0.032523219 -0.051237258 0.0061676563 -8.1964657 0 767300 -8.1964657 -8.1964657 0.0084339605 0.010852342 0.0045298515 0.0099196874 -8.1964657 0 767400 -8.1964657 -8.1964657 -0.00090938344 -0.0021729937 0.0036682711 -0.0042234277 -8.1964657 0 767500 -8.1964657 -8.1964657 -0.0023908494 -0.0027729333 -0.0051419761 0.00074236106 -8.1964657 0 767588 -8.1964657 -8.1964657 9.9233167e-05 3.4425875e-06 -8.9360614e-05 0.00038361753 -8.1964657 0 Loop time of 12.6399 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19637972777 -8.19646570677 -8.19646570677 Force two-norm initial, final = 0.03455 1.16051e-06 Force max component initial, final = 0.0306199 1.03025e-06 Final line search alpha, max atom move = 1 1.03025e-06 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.999 | 11.999 | 11.999 | 0.0 | 94.93 Neigh | 0.025876 | 0.025876 | 0.025876 | 0.0 | 0.20 Comm | 0.18486 | 0.18486 | 0.18486 | 0.0 | 1.46 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.01 Other | | 0.4279 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 767588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767588 -8.1991784 -8.1991784 -5.2094239 4.0695616 -5.8680234 -13.82981 -8.1991784 0 767600 -8.1992842 -8.1992842 0.027664094 0.34814985 -0.91741311 0.65225554 -8.1992842 0 767700 -8.1993054 -8.1993054 0.077099592 0.23129953 0.05668859 -0.056689347 -8.1993054 0 767800 -8.1993061 -8.1993061 0.12976713 0.15001839 0.059021347 0.18026164 -8.1993061 0 767900 -8.1993067 -8.1993067 0.019084842 0.083744779 0.0056943916 -0.032184645 -8.1993067 0 768000 -8.1993073 -8.1993073 0.057284891 0.081468504 0.082671743 0.0077144255 -8.1993073 0 768100 -8.1993074 -8.1993074 -0.059046032 -0.089790539 -0.061598867 -0.025748689 -8.1993074 0 768200 -8.1993074 -8.1993074 0.0055639634 0.01316647 0.005000907 -0.0014754867 -8.1993074 0 768300 -8.1993074 -8.1993074 0.0032157604 0.0072852436 0.001513902 0.0008481355 -8.1993074 0 768355 -8.1993074 -8.1993074 0.00021203239 -4.964133e-05 -0.00010985273 0.00079559121 -8.1993074 0 Loop time of 12.1549 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1991783584 -8.19930739104 -8.19930739104 Force two-norm initial, final = 0.0426038 2.19126e-06 Force max component initial, final = 0.0371337 2.13629e-06 Final line search alpha, max atom move = 1 2.13629e-06 Iterations, force evaluations = 767 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 93.04 Neigh | 0.027154 | 0.027154 | 0.027154 | 0.0 | 0.22 Comm | 0.24117 | 0.24117 | 0.24117 | 0.0 | 1.98 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.01 Other | | 0.5752 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 768355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768355 -8.2022535 -8.2022535 -5.5854093 5.2624425 -7.1509435 -14.867727 -8.2022535 0 768400 -8.2023975 -8.2023975 -0.036181193 0.17736638 -0.045153912 -0.24075604 -8.2023975 0 768500 -8.2024029 -8.2024029 0.11268748 0.0008678952 0.078787547 0.258407 -8.2024029 0 768600 -8.2024042 -8.2024042 -0.054753027 -0.046735439 0.098348668 -0.21587231 -8.2024042 0 768700 -8.2024053 -8.2024053 -0.10651082 -0.1708922 -0.089180036 -0.059460218 -8.2024053 0 768800 -8.202406 -8.202406 -0.020510289 0.0025858586 -0.060194838 -0.0039218881 -8.202406 0 768900 -8.202406 -8.202406 -0.003093926 0.0010600242 -0.0056147511 -0.0047270511 -8.202406 0 769000 -8.202406 -8.202406 -0.0021552551 -0.0026832345 -0.0021690544 -0.0016134763 -8.202406 0 769100 -8.202406 -8.202406 -0.0012662208 -0.0040864655 -0.0046455392 0.0049333421 -8.202406 0 769200 -8.202406 -8.202406 0.00032402764 0.0003707926 0.0003089949 0.00029229541 -8.202406 0 769258 -8.202406 -8.202406 -1.0029389e-07 -3.0277194e-07 4.0849599e-07 -4.0660571e-07 -8.202406 0 Loop time of 14.3623 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20225352755 -8.20240601455 -8.20240601455 Force two-norm initial, final = 0.0473463 2.67786e-09 Force max component initial, final = 0.0399118 1.09645e-09 Final line search alpha, max atom move = 1 1.09645e-09 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.438 | 13.438 | 13.438 | 0.0 | 93.56 Neigh | 0.048873 | 0.048873 | 0.048873 | 0.0 | 0.34 Comm | 0.16872 | 0.16872 | 0.16872 | 0.0 | 1.17 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.16 Other | | 0.6845 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 769258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769258 -8.2051695 -8.2051695 -5.1888123 6.524289 -8.2705297 -13.820196 -8.2051695 0 769300 -8.205298 -8.205298 0.0033484923 0.081351082 0.077871725 -0.14917733 -8.205298 0 769400 -8.2053023 -8.2053023 0.16794007 0.24945697 0.02833586 0.22602738 -8.2053023 0 769500 -8.205303 -8.205303 0.17442473 0.070059131 0.13187838 0.32133668 -8.205303 0 769600 -8.2053035 -8.2053035 0.074501182 0.078000445 0.12520204 0.020301058 -8.2053035 0 769700 -8.2053043 -8.2053043 -0.05847991 -0.042659878 -0.027911248 -0.10486861 -8.2053043 0 769800 -8.2053043 -8.2053043 -0.026825055 -0.036258115 -0.039986852 -0.0042301976 -8.2053043 0 769900 -8.2053043 -8.2053043 0.00035124295 -0.0034759202 -0.0055235205 0.01005317 -8.2053043 0 770000 -8.2053043 -8.2053043 -4.9206615e-05 -0.00022027833 -3.0192275e-05 0.00010285076 -8.2053043 0 770100 -8.2053043 -8.2053043 0.00035277278 7.0128484e-05 0.00091660844 7.158141e-05 -8.2053043 0 770200 -8.2053043 -8.2053043 -5.2984805e-06 -6.2297774e-06 -1.6306096e-06 -8.0350547e-06 -8.2053043 0 770262 -8.2053043 -8.2053043 -1.1101188e-06 -8.6863264e-07 -2.1920206e-06 -2.697032e-07 -8.2053043 0 Loop time of 15.9031 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 = -8.20516951804 -8.20530430313 -8.20530430313 Force two-norm initial, final = 0.0473918 6.7398e-09 Force max component initial, final = 0.0370913 5.88273e-09 Final line search alpha, max atom move = 1 5.88273e-09 Iterations, force evaluations = 1004 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.072 | 15.072 | 15.072 | 0.0 | 94.77 Neigh | 0.065244 | 0.065244 | 0.065244 | 0.0 | 0.41 Comm | 0.13868 | 0.13868 | 0.13868 | 0.0 | 0.87 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.002152 | 0.002152 | 0.002152 | 0.0 | 0.01 Other | | 0.6245 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 770262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770262 -8.2072576 -8.2072576 -3.61257 7.8489984 -8.9905453 -9.696163 -8.2072576 0 770300 -8.2073232 -8.2073232 -0.24002201 0.50114026 -1.2613588 0.040152461 -8.2073232 0 770400 -8.2073274 -8.2073274 0.004043625 0.099922306 -0.099321992 0.01153056 -8.2073274 0 770500 -8.2073274 -8.2073274 -0.015437356 -0.0034982651 -0.016249347 -0.026564454 -8.2073274 0 770600 -8.2073274 -8.2073274 0.030469416 0.022002686 0.042291549 0.027114012 -8.2073274 0 770700 -8.2073274 -8.2073274 0.0037180151 0.01569897 0.0066466165 -0.011191541 -8.2073274 0 770800 -8.2073274 -8.2073274 0.00051945478 0.00029272359 0.002057546 -0.00079190521 -8.2073274 0 770900 -8.2073274 -8.2073274 -1.5963309e-05 -3.9733143e-05 9.6536358e-05 -0.00010469314 -8.2073274 0 770968 -8.2073274 -8.2073274 -1.6739254e-08 2.3653859e-08 -9.4943779e-08 2.1072158e-08 -8.2073274 0 Loop time of 11.1927 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20725760833 -8.20732742879 -8.20732742879 Force two-norm initial, final = 0.0416885 5.35901e-08 Force max component initial, final = 0.0260176 9.00013e-09 Final line search alpha, max atom move = 0.5 4.50006e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 93.10 Neigh | 0.062382 | 0.062382 | 0.062382 | 0.0 | 0.56 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 1.11 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.038095 | 0.038095 | 0.038095 | 0.0 | 0.34 Other | | 0.5472 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 770968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770968 -8.2076622 -8.2076622 -0.61017896 8.9959308 -9.1441416 -1.682326 -8.2076622 0 771000 -8.2076705 -8.2076705 -0.016022512 0.014731205 -0.011537425 -0.051261317 -8.2076705 0 771100 -8.2076707 -8.2076707 -0.02716084 -0.031268359 -0.014960319 -0.035253841 -8.2076707 0 771200 -8.2076707 -8.2076707 -0.0069733606 -0.0081593885 -0.0071068417 -0.0056538517 -8.2076707 0 771300 -8.2076707 -8.2076707 -0.0017116278 -0.0014312946 -0.0030359914 -0.00066759743 -8.2076707 0 771400 -8.2076707 -8.2076707 7.3196271e-05 0.0003863221 -0.0022952292 0.0021284959 -8.2076707 0 771500 -8.2076707 -8.2076707 0.00066958822 0.0010122204 0.00047960841 0.00051693587 -8.2076707 0 771501 -8.2076707 -8.2076707 -0.0001241446 0.0002589631 7.9236288e-05 -0.00071063319 -8.2076707 0 Loop time of 8.44511 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20766218209 -8.20767069321 -8.20767069321 Force two-norm initial, final = 0.0347251 2.15631e-06 Force max component initial, final = 0.0245329 1.90658e-06 Final line search alpha, max atom move = 1 1.90658e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.088 | 8.088 | 8.088 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 1.44 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.01 Other | | 0.2344 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 771501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771501 -8.2056268 -8.2056268 3.7665517 9.5779405 -8.3756589 10.097374 -8.2056268 0 771600 -8.2056969 -8.2056969 -0.054423934 0.051682206 0.014063838 -0.22901785 -8.2056969 0 771700 -8.2056971 -8.2056971 -0.0076137026 0.037011122 0.0036754316 -0.063527662 -8.2056971 0 771800 -8.2056972 -8.2056972 -0.0028450683 0.017142017 -0.0022289933 -0.023448228 -8.2056972 0 771900 -8.2056972 -8.2056972 -0.0035603983 0.0029073392 -0.014892976 0.0013044421 -8.2056972 0 772000 -8.2056972 -8.2056972 0.0087029966 0.0088250833 0.0085863943 0.0086975122 -8.2056972 0 772100 -8.2056972 -8.2056972 -0.0012802577 -0.0038246083 0.0033193054 -0.0033354702 -8.2056972 0 772200 -8.2056972 -8.2056972 -0.0012089743 -0.0019668702 -0.0035696427 0.0019095901 -8.2056972 0 772224 -8.2056972 -8.2056972 -0.00042196558 0.00037756762 -0.00049541771 -0.0011480467 -8.2056972 0 Loop time of 11.3617 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20562675411 -8.20569721211 -8.20569721211 Force two-norm initial, final = 0.0440229 3.52461e-06 Force max component initial, final = 0.0270897 3.07989e-06 Final line search alpha, max atom move = 1 3.07989e-06 Iterations, force evaluations = 723 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 98.21 Neigh | 0.0026481 | 0.0026481 | 0.0026481 | 0.0 | 0.02 Comm | 0.079092 | 0.079092 | 0.079092 | 0.0 | 0.70 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.01 Other | | 0.1195 | | | 1.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 772224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772224 -8.200972 -8.200972 8.6432323 9.137436 -6.8515973 23.643858 -8.200972 0 772300 -8.2013059 -8.2013059 -0.11139909 0.3091066 -1.4453767 0.80207282 -8.2013059 0 772400 -8.2013096 -8.2013096 -0.0056640673 -0.0093128717 0.0037689795 -0.01144831 -8.2013096 0 772500 -8.2013096 -8.2013096 0.0065713481 0.0081942492 0.00422133 0.0072984653 -8.2013096 0 772600 -8.2013096 -8.2013096 -0.0019844031 -0.0033077069 -0.0016960003 -0.00094950208 -8.2013096 0 772700 -8.2013096 -8.2013096 -0.0005564467 -3.1599445e-05 -0.00067846444 -0.0009592762 -8.2013096 0 772800 -8.2013096 -8.2013096 5.8033093e-05 0.00053461678 -5.6057691e-05 -0.00030445981 -8.2013096 0 772900 -8.2013096 -8.2013096 0.00013957975 0.00021202151 8.7410431e-05 0.00011930731 -8.2013096 0 772930 -8.2013096 -8.2013096 4.620681e-09 3.1773674e-09 1.880953e-07 -1.7741062e-07 -8.2013096 0 Loop time of 11.229 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2009719642 -8.20130963189 -8.20130963189 Force two-norm initial, final = 0.0719417 1.22211e-07 Force max component initial, final = 0.0634415 2.51062e-08 Final line search alpha, max atom move = 0.5 1.25531e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 92.09 Neigh | 0.070421 | 0.070421 | 0.070421 | 0.0 | 0.63 Comm | 0.22698 | 0.22698 | 0.22698 | 0.0 | 2.02 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.01 Other | | 0.589 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 772930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772930 -8.1943415 -8.1943415 12.835897 7.8037032 -4.9698206 35.673807 -8.1943415 0 773000 -8.1950241 -8.1950241 0.59150138 1.2835435 -1.1224047 1.6133653 -8.1950241 0 773100 -8.1950571 -8.1950571 -0.29216067 -0.31863358 -0.22336243 -0.334486 -8.1950571 0 773200 -8.1950572 -8.1950572 -0.049970062 -0.079372152 -0.12406275 0.053524719 -8.1950572 0 773300 -8.1950573 -8.1950573 -0.0048894164 -0.0096176523 -0.010274244 0.0052236472 -8.1950573 0 773400 -8.1950573 -8.1950573 0.00058985378 -0.0001620238 -0.00018612569 0.0021177108 -8.1950573 0 773500 -8.1950573 -8.1950573 -1.5532668e-05 -3.7991279e-05 -2.9507786e-05 2.090106e-05 -8.1950573 0 773600 -8.1950573 -8.1950573 -1.1332522e-07 -2.8900818e-08 1.5690049e-07 -4.6797532e-07 -8.1950573 0 773619 -8.1950573 -8.1950573 6.8132462e-08 -5.5861428e-08 5.4297988e-10 2.5971583e-07 -8.1950573 0 Loop time of 11.0115 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 = -8.19434152018 -8.1950573468 -8.1950573468 Force two-norm initial, final = 0.101275 7.15276e-10 Force max component initial, final = 0.0957502 6.97002e-10 Final line search alpha, max atom move = 1 6.97002e-10 Iterations, force evaluations = 689 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 93.93 Neigh | 0.13849 | 0.13849 | 0.13849 | 0.0 | 1.26 Comm | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.95 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.01 Other | | 0.4241 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 773619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773619 -8.1868014 -8.1868014 15.358589 5.7655264 -3.2290627 43.539304 -8.1868014 0 773700 -8.1877789 -8.1877789 -0.24370567 0.026941133 -0.88151156 0.12345341 -8.1877789 0 773800 -8.1877908 -8.1877908 -0.29347216 0.051567352 -0.26832587 -0.66365797 -8.1877908 0 773900 -8.1878103 -8.1878103 -0.37166567 -0.5049608 -0.44135385 -0.16868236 -8.1878103 0 774000 -8.1878118 -8.1878118 -0.021807091 -0.0032756513 0.055766533 -0.11791216 -8.1878118 0 774100 -8.1878118 -8.1878118 -0.013789284 -0.047768887 -0.039059923 0.045460958 -8.1878118 0 774200 -8.1878118 -8.1878118 -0.02536914 0.0026937384 -0.026088269 -0.05271289 -8.1878118 0 774300 -8.1878119 -8.1878119 -0.018371725 -0.015060634 -0.034878425 -0.0051761163 -8.1878119 0 774400 -8.1878119 -8.1878119 0.00054761781 0.0032073064 0.00032375006 -0.001888203 -8.1878119 0 774430 -8.1878119 -8.1878119 8.0675658e-05 0.00025303851 -0.0012269111 0.0012158996 -8.1878119 0 Loop time of 12.9422 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 = -8.18680140046 -8.18781187952 -8.18781187952 Force two-norm initial, final = 0.121105 5.29142e-06 Force max component initial, final = 0.116916 3.29662e-06 Final line search alpha, max atom move = 1 3.29662e-06 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.982 | 11.982 | 11.982 | 0.0 | 92.58 Neigh | 0.092793 | 0.092793 | 0.092793 | 0.0 | 0.72 Comm | 0.2643 | 0.2643 | 0.2643 | 0.0 | 2.04 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.17 Other | | 0.5808 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774430 -8.179251 -8.179251 16.133849 3.6143242 -1.899551 46.686775 -8.179251 0 774500 -8.180341 -8.180341 0.11496052 -0.62259174 0.6295434 0.33792989 -8.180341 0 774600 -8.1803663 -8.1803663 -0.32100065 -0.353251 -0.43605824 -0.1736927 -8.1803663 0 774700 -8.1803677 -8.1803677 0.23909376 0.30204486 0.25666122 0.15857521 -8.1803677 0 774800 -8.1803707 -8.1803707 -0.49204632 -0.448339 -0.28593004 -0.74186992 -8.1803707 0 774900 -8.1803715 -8.1803715 0.047723706 0.049853242 0.061289554 0.032028321 -8.1803715 0 775000 -8.1803716 -8.1803716 -0.00049697581 -0.0059598005 -0.0043406994 0.0088095725 -8.1803716 0 775100 -8.1803716 -8.1803716 -0.0050523714 -0.0041974716 -0.0038367528 -0.0071228899 -8.1803716 0 775200 -8.1803716 -8.1803716 0.0035369936 0.0027897287 0.0057739249 0.0020473274 -8.1803716 0 775300 -8.1803716 -8.1803716 0.0014433168 0.0010910436 0.00064091444 0.0025979923 -8.1803716 0 775400 -8.1803716 -8.1803716 0.00032330879 0.000606592 0.00049555305 -0.00013221867 -8.1803716 0 775405 -8.1803716 -8.1803716 -2.8297813e-05 8.9947651e-06 2.915036e-05 -0.00012303856 -8.1803716 0 Loop time of 15.5514 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 = -8.17925097858 -8.18037161977 -8.18037161977 Force two-norm initial, final = 0.12889 4.56229e-07 Force max component initial, final = 0.12544 3.30557e-07 Final line search alpha, max atom move = 1 3.30557e-07 Iterations, force evaluations = 975 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.73 | 14.73 | 14.73 | 0.0 | 94.72 Neigh | 0.096725 | 0.096725 | 0.096725 | 0.0 | 0.62 Comm | 0.19679 | 0.19679 | 0.19679 | 0.0 | 1.27 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.01 Other | | 0.5258 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 775405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775405 -8.172212 -8.172212 15.573485 1.6966039 -1.0016184 46.02547 -8.172212 0 775500 -8.1732685 -8.1732685 -0.29035013 0.67728704 -2.364345 0.81600757 -8.1732685 0 775600 -8.1732814 -8.1732814 0.012613604 -0.091878839 0.011772207 0.11794744 -8.1732814 0 775700 -8.1732815 -8.1732815 0.0012728251 0.012695406 -0.0042171823 -0.0046597486 -8.1732815 0 775800 -8.1732815 -8.1732815 -0.010279444 -0.0064090521 -0.014297783 -0.010131497 -8.1732815 0 775900 -8.1732815 -8.1732815 0.00084290845 0.0016706245 0.00096890262 -0.00011080173 -8.1732815 0 776000 -8.1732815 -8.1732815 -0.00018455836 -0.00039116545 -0.0012702564 0.0011077468 -8.1732815 0 776100 -8.1732815 -8.1732815 -1.2107847e-05 -1.4224729e-05 3.1817749e-06 -2.5280588e-05 -8.1732815 0 776115 -8.1732815 -8.1732815 3.6906995e-08 2.1001679e-07 -4.2322237e-08 -5.6973571e-08 -8.1732815 0 Loop time of 11.3198 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17221198935 -8.17328150685 -8.17328150685 Force two-norm initial, final = 0.12669 2.02104e-08 Force max component initial, final = 0.123742 5.04604e-09 Final line search alpha, max atom move = 0.5 2.52302e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.745 | 10.745 | 10.745 | 0.0 | 94.92 Neigh | 0.13275 | 0.13275 | 0.13275 | 0.0 | 1.17 Comm | 0.14564 | 0.14564 | 0.14564 | 0.0 | 1.29 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.062727 | 0.062727 | 0.062727 | 0.0 | 0.55 Other | | 0.2335 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 776115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776115 -8.1659192 -8.1659192 14.223172 0.20588646 -0.44576778 42.909397 -8.1659192 0 776200 -8.1668331 -8.1668331 0.36037236 0.36176007 0.60323038 0.11612664 -8.1668331 0 776300 -8.1668436 -8.1668436 0.074416392 0.14548426 0.076563908 0.0012010099 -8.1668436 0 776400 -8.1668438 -8.1668438 0.033953453 0.037720145 0.036732125 0.027408088 -8.1668438 0 776500 -8.1668438 -8.1668438 -0.017246598 -0.021098317 -0.020568398 -0.010073078 -8.1668438 0 776600 -8.1668438 -8.1668438 0.00082381055 0.0021021087 0.002076977 -0.0017076541 -8.1668438 0 776700 -8.1668438 -8.1668438 0.00024699052 -0.0010996188 -0.00092089076 0.0027614812 -8.1668438 0 776800 -8.1668438 -8.1668438 -0.0017436292 -0.00099402462 -0.001144306 -0.0030925569 -8.1668438 0 776900 -8.1668438 -8.1668438 -2.8969338e-05 -0.00015191001 7.8931197e-05 -1.3929202e-05 -8.1668438 0 776908 -8.1668438 -8.1668438 -1.218863e-05 7.8256973e-06 -0.00014434098 9.9949395e-05 -8.1668438 0 Loop time of 12.6473 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 = -8.1659192288 -8.16684382814 -8.16684382814 Force two-norm initial, final = 0.118003 6.29697e-07 Force max component initial, final = 0.115439 3.88538e-07 Final line search alpha, max atom move = 1 3.88538e-07 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.744 | 11.744 | 11.744 | 0.0 | 92.86 Neigh | 0.17939 | 0.17939 | 0.17939 | 0.0 | 1.42 Comm | 0.20566 | 0.20566 | 0.20566 | 0.0 | 1.63 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.01 Other | | 0.5164 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776908 -8.1604412 -8.1604412 12.576509 -0.68948081 -0.12211128 38.54112 -8.1604412 0 777000 -8.1611833 -8.1611833 2.4222927 2.0015288 2.3863158 2.8790334 -8.1611833 0 777100 -8.161189 -8.161189 0.0086693492 -0.012625951 -0.016488637 0.055122636 -8.161189 0 777200 -8.1611891 -8.1611891 0.048020038 0.042847026 0.040577486 0.060635603 -8.1611891 0 777300 -8.1611893 -8.1611893 0.00094674213 0.0050057819 0.0090364488 -0.011202004 -8.1611893 0 777400 -8.1611893 -8.1611893 -0.0034779021 0.012761186 0.0020524436 -0.025247336 -8.1611893 0 777500 -8.1611893 -8.1611893 -0.0037944194 -0.0024956527 -0.00083198813 -0.0080556175 -8.1611893 0 777600 -8.1611893 -8.1611893 -0.01366265 -0.014726463 -0.011034602 -0.015226886 -8.1611893 0 777700 -8.1611893 -8.1611893 -5.6029915e-05 -7.399802e-05 -0.00024592013 0.00015182841 -8.1611893 0 777709 -8.1611893 -8.1611893 -1.0373098e-05 0.00013357953 6.8097385e-05 -0.0002327962 -8.1611893 0 Loop time of 12.7184 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 = -8.16044124295 -8.16118926653 -8.16118926653 Force two-norm initial, final = 0.105993 7.56349e-07 Force max component initial, final = 0.103752 6.26675e-07 Final line search alpha, max atom move = 1 6.26675e-07 Iterations, force evaluations = 801 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 94.44 Neigh | 0.11724 | 0.11724 | 0.11724 | 0.0 | 0.92 Comm | 0.14898 | 0.14898 | 0.14898 | 0.0 | 1.17 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.01 Other | | 0.4391 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 777709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777709 -8.1609755 -8.1609755 0.41536344 0.098058705 -0.16146889 1.3095005 -8.1609755 0 777800 -8.1609765 -8.1609765 -0.00047366364 0.00028058751 -0.00033033965 -0.0013712388 -8.1609765 0 777900 -8.1609765 -8.1609765 -0.00067402196 -0.00089142665 -0.00048935466 -0.00064128455 -8.1609765 0 777930 -8.1609765 -8.1609765 -3.9806406e-05 -4.7167028e-05 -4.9714357e-05 -2.2537833e-05 -8.1609765 0 Loop time of 3.48228 on 1 procs for 221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16097550101 -8.16097650511 -8.16097650511 Force two-norm initial, final = 0.00363759 2.44295e-07 Force max component initial, final = 0.0035272 1.33911e-07 Final line search alpha, max atom move = 1 1.33911e-07 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1965 | 3.1965 | 3.1965 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 1.87 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.01 Other | | 0.2202 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 777930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777930 -8.1555615 -8.1555615 10.845486 -1.1531228 0.027843304 33.661738 -8.1555615 0 778000 -8.1561261 -8.1561261 0.17098438 -0.018245566 -0.13176589 0.66296461 -8.1561261 0 778100 -8.1561361 -8.1561361 0.014169746 0.062650286 -0.085518113 0.065377064 -8.1561361 0 778200 -8.1561364 -8.1561364 -0.007158943 -0.019975322 -0.0022136465 0.00071213946 -8.1561364 0 778300 -8.1561365 -8.1561365 0.0074252905 -0.0003391655 0.0099462712 0.012668766 -8.1561365 0 778400 -8.1561365 -8.1561365 -0.0031363058 -0.0050467105 0.002788738 -0.0071509448 -8.1561365 0 778500 -8.1561365 -8.1561365 0.00015213364 0.00055187827 -0.0015230868 0.0014276095 -8.1561365 0 778600 -8.1561365 -8.1561365 2.2383412e-05 0.00012219779 -1.1517989e-05 -4.3529571e-05 -8.1561365 0 778641 -8.1561365 -8.1561365 6.1935419e-08 -1.3943206e-07 4.1097087e-07 -8.573255e-08 -8.1561365 0 Loop time of 11.308 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15556152696 -8.15613648925 -8.15613648925 Force two-norm initial, final = 0.0926063 2.85898e-08 Force max component initial, final = 0.0906715 6.09687e-09 Final line search alpha, max atom move = 0.5 3.04843e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 93.94 Neigh | 0.10065 | 0.10065 | 0.10065 | 0.0 | 0.89 Comm | 0.084569 | 0.084569 | 0.084569 | 0.0 | 0.75 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 0.4982 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 778641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778641 -8.1516675 -8.1516675 9.1257494 -1.3363749 0.12193308 28.59169 -8.1516675 0 778700 -8.1520602 -8.1520602 0.84336375 1.5667019 -0.1637209 1.1271103 -8.1520602 0 778800 -8.1520686 -8.1520686 0.6286862 1.1265894 0.17264943 0.58681979 -8.1520686 0 778900 -8.1520755 -8.1520755 0.23931029 0.35736089 0.20588569 0.1546843 -8.1520755 0 779000 -8.1520835 -8.1520835 -0.015194198 -0.055968979 -0.37056337 0.38094976 -8.1520835 0 779100 -8.1520863 -8.1520863 -0.44949779 -0.34076023 -0.60104515 -0.40668798 -8.1520863 0 779200 -8.1520872 -8.1520872 0.069338396 -0.0011418853 0.040657694 0.16849938 -8.1520872 0 779300 -8.1520873 -8.1520873 0.0098071553 0.039096956 -0.030735636 0.021060146 -8.1520873 0 779400 -8.1520873 -8.1520873 0.019752444 0.0165396 0.021931329 0.020786403 -8.1520873 0 779500 -8.1520873 -8.1520873 -0.001445864 0.0012292463 -0.0024040414 -0.0031627967 -8.1520873 0 779600 -8.1520873 -8.1520873 4.1210503e-05 -0.00010157021 8.1184441e-05 0.00014401728 -8.1520873 0 779694 -8.1520873 -8.1520873 6.9008845e-06 1.0277015e-06 1.0999356e-05 8.6755962e-06 -8.1520873 0 Loop time of 16.7349 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15166746357 -8.15208733723 -8.15208733723 Force two-norm initial, final = 0.078695 4.54877e-08 Force max component initial, final = 0.0770553 2.96557e-08 Final line search alpha, max atom move = 1 2.96557e-08 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 92.75 Neigh | 0.06508 | 0.06508 | 0.06508 | 0.0 | 0.39 Comm | 0.3172 | 0.3172 | 0.3172 | 0.0 | 1.90 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.022707 | 0.022707 | 0.022707 | 0.0 | 0.14 Other | | 0.8073 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 779694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779694 -8.1484928 -8.1484928 7.4901268 -1.3085728 0.16425916 23.614694 -8.1484928 0 779700 -8.1486799 -8.1486799 -5.1817226 -6.9080907 -6.5635426 -2.0735345 -8.1486799 0 779800 -8.1487829 -8.1487829 -0.083883659 -0.18297179 -0.30065792 0.23197874 -8.1487829 0 779900 -8.1487833 -8.1487833 0.097969979 0.08845455 0.045139953 0.16031543 -8.1487833 0 780000 -8.1487833 -8.1487833 0.0022761039 -0.00018418102 0.0024923331 0.0045201595 -8.1487833 0 780100 -8.1487833 -8.1487833 0.0027738077 0.0028676445 0.0020425607 0.003411218 -8.1487833 0 780164 -8.1487833 -8.1487833 0.00053919818 0.00094896009 0.00085761035 -0.00018897589 -8.1487833 0 Loop time of 7.49364 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14849276384 -8.14878334346 -8.14878334346 Force two-norm initial, final = 0.0650241 3.55341e-06 Force max component initial, final = 0.0636715 2.55973e-06 Final line search alpha, max atom move = 1 2.55973e-06 Iterations, force evaluations = 470 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9876 | 6.9876 | 6.9876 | 0.0 | 93.25 Neigh | 0.066628 | 0.066628 | 0.066628 | 0.0 | 0.89 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 1.99 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.2893 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 780164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780164 -8.1459868 -8.1459868 5.9575406 -1.1356132 0.17797934 18.830255 -8.1459868 0 780200 -8.1461652 -8.1461652 0.40061924 0.52554556 0.33458641 0.34172574 -8.1461652 0 780300 -8.1461741 -8.1461741 -0.089688447 -0.03950878 -0.19639561 -0.033160953 -8.1461741 0 780400 -8.1461744 -8.1461744 -0.04571393 -0.099374187 -0.012430763 -0.02533684 -8.1461744 0 780500 -8.1461744 -8.1461744 -0.030556214 -0.041213004 0.013710416 -0.064166054 -8.1461744 0 780600 -8.1461745 -8.1461745 0.018842637 0.030059799 0.011856708 0.014611404 -8.1461745 0 780700 -8.1461745 -8.1461745 -0.0022771803 -0.002314004 -0.0068033087 0.002285772 -8.1461745 0 780786 -8.1461745 -8.1461745 -0.00030426896 -0.00054753645 0.00030899965 -0.00067427007 -8.1461745 0 Loop time of 9.87333 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 = -8.14598682798 -8.14617446767 -8.14617446767 Force two-norm initial, final = 0.051864 2.49698e-06 Force max component initial, final = 0.0507913 1.81875e-06 Final line search alpha, max atom move = 1 1.81875e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1469 | 9.1469 | 9.1469 | 0.0 | 92.64 Neigh | 0.024362 | 0.024362 | 0.024362 | 0.0 | 0.25 Comm | 0.17841 | 0.17841 | 0.17841 | 0.0 | 1.81 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.01 Other | | 0.5221 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 780786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780786 -8.1441037 -8.1441037 4.4514358 -0.94676501 0.16353091 14.137541 -8.1441037 0 780800 -8.1441914 -8.1441914 -0.6500668 1.2690587 2.5793406 -5.7985997 -8.1441914 0 780900 -8.1442101 -8.1442101 0.34182939 0.13695088 0.24249822 0.64603906 -8.1442101 0 781000 -8.1442116 -8.1442116 0.042091335 0.21702304 -0.10685309 0.01610406 -8.1442116 0 781100 -8.1442117 -8.1442117 0.034769162 0.056878668 0.027660437 0.019768381 -8.1442117 0 781200 -8.1442117 -8.1442117 0.0020998974 0.0041077086 -0.013209629 0.015401612 -8.1442117 0 781300 -8.1442118 -8.1442118 0.00079252251 -0.0002726575 0.0011948827 0.0014553423 -8.1442118 0 781400 -8.1442118 -8.1442118 -2.8407012e-05 0.00022655723 6.2181527e-05 -0.00037395979 -8.1442118 0 781500 -8.1442118 -8.1442118 -3.2437584e-07 -6.6233476e-07 -6.0631561e-08 -2.5016122e-07 -8.1442118 0 781559 -8.1442118 -8.1442118 -1.4294353e-08 -1.3715678e-07 1.2620878e-07 -3.1935058e-08 -8.1442118 0 Loop time of 12.2039 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1441036764 -8.14421175613 -8.14421175613 Force two-norm initial, final = 0.0389635 1.05645e-09 Force max component initial, final = 0.0381459 3.70172e-10 Final line search alpha, max atom move = 0.5 1.85086e-10 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.608 | 11.608 | 11.608 | 0.0 | 95.11 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 0.21 Comm | 0.16786 | 0.16786 | 0.16786 | 0.0 | 1.38 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.01 Other | | 0.4007 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 781559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781559 -8.142795 -8.142795 3.0409941 -0.70973804 0.13989418 9.6928261 -8.142795 0 781600 -8.142845 -8.142845 -0.22952623 0.18221155 -0.96405372 0.093263492 -8.142845 0 781700 -8.1428472 -8.1428472 0.0024198493 0.0046674814 -0.0039601879 0.0065522543 -8.1428472 0 781800 -8.1428472 -8.1428472 0.0016204253 0.0026019283 0.00041332893 0.0018460187 -8.1428472 0 781900 -8.1428472 -8.1428472 0.00089505833 0.0012431822 0.00084345169 0.00059854107 -8.1428472 0 781917 -8.1428472 -8.1428472 -9.1088806e-07 3.3277099e-05 -4.1487031e-05 5.4772671e-06 -8.1428472 0 Loop time of 5.64441 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14279497919 -8.14284717136 -8.14284717136 Force two-norm initial, final = 0.0267335 6.39006e-07 Force max component initial, final = 0.0261596 1.55371e-07 Final line search alpha, max atom move = 0.5 7.76855e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1415 | 5.1415 | 5.1415 | 0.0 | 91.09 Neigh | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.38 Comm | 0.13975 | 0.13975 | 0.13975 | 0.0 | 2.48 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.01 Other | | 0.3406 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 781917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781917 -8.1420399 -8.1420399 1.6980921 -0.51224988 0.077377852 5.5291484 -8.1420399 0 782000 -8.142057 -8.142057 0.14259189 0.02719513 0.10883798 0.29174257 -8.142057 0 782100 -8.1420572 -8.1420572 -0.01385119 -8.9765195e-05 -0.011646889 -0.029816916 -8.1420572 0 782200 -8.1420572 -8.1420572 0.0013471555 0.0012669758 -0.014554745 0.017329235 -8.1420572 0 782300 -8.1420572 -8.1420572 -0.0016886334 0.0026023266 0.0037964794 -0.011464706 -8.1420572 0 782400 -8.1420572 -8.1420572 -0.0023153984 -0.0030176296 0.00097432878 -0.0049028943 -8.1420572 0 782455 -8.1420572 -8.1420572 -0.00078501762 0.00014299047 -0.00135862 -0.0011394233 -8.1420572 0 Loop time of 8.49028 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 = -8.14203995 -8.14205724756 -8.14205724756 Force two-norm initial, final = 0.0152736 4.98606e-06 Force max component initial, final = 0.014925 3.66769e-06 Final line search alpha, max atom move = 1 3.66769e-06 Iterations, force evaluations = 538 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2064 | 8.2064 | 8.2064 | 0.0 | 96.66 Neigh | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.53 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 1.38 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.01 Other | | 0.1202 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 782455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782455 -8.1418308 -8.1418308 0.47347375 -0.18119378 0.0472063 1.5544087 -8.1418308 0 782500 -8.1418322 -8.1418322 0.0088246456 0.03254549 -0.049173454 0.043101901 -8.1418322 0 782600 -8.1418322 -8.1418322 0.0023969621 0.0078788552 0.00010417554 -0.00079214444 -8.1418322 0 782700 -8.1418322 -8.1418322 -0.0013722681 -0.0024059649 0.0006879461 -0.0023987854 -8.1418322 0 782800 -8.1418322 -8.1418322 0.00021841047 0.00021058565 0.00015636716 0.0002882786 -8.1418322 0 782813 -8.1418322 -8.1418322 1.4115683e-07 -9.5727918e-06 9.664807e-06 3.3145529e-07 -8.1418322 0 Loop time of 5.64527 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14183084653 -8.14183224133 -8.14183224133 Force two-norm initial, final = 0.00430579 9.25147e-08 Force max component initial, final = 0.00419628 2.60917e-08 Final line search alpha, max atom move = 0.5 1.30459e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2947 | 5.2947 | 5.2947 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 3.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.01 Other | | 0.1777 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 782813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782813 -8.1421652 -8.1421652 -0.69849233 0.16719806 0.026925841 -2.2896009 -8.1421652 0 782900 -8.1421683 -8.1421683 -0.0028109387 0.030374334 0.0025272398 -0.04133439 -8.1421683 0 783000 -8.1421683 -8.1421683 -0.00039596226 -0.00093112853 -1.6944938e-07 -0.00025658879 -8.1421683 0 783100 -8.1421683 -8.1421683 0.0011374121 0.00072772926 0.0016037237 0.0010807834 -8.1421683 0 783200 -8.1421683 -8.1421683 1.2302987e-05 -4.7213961e-05 -1.8730106e-05 0.00010285303 -8.1421683 0 783300 -8.1421683 -8.1421683 -1.7955376e-06 -5.6915514e-07 3.5625823e-06 -8.3800401e-06 -8.1421683 0 783400 -8.1421683 -8.1421683 5.1691089e-09 -5.7711589e-09 5.2099244e-09 1.6068561e-08 -8.1421683 0 783471 -8.1421683 -8.1421683 -1.3924432e-10 -3.9652174e-10 -2.4397653e-10 2.2276532e-10 -8.1421683 0 Loop time of 10.4035 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14216521441 -8.14216829274 -8.14216829274 Force two-norm initial, final = 0.00631486 1.88582e-12 Force max component initial, final = 0.00618118 1.07043e-12 Final line search alpha, max atom move = 1 1.07043e-12 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8678 | 9.8678 | 9.8678 | 0.0 | 94.85 Neigh | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Comm | 0.28082 | 0.28082 | 0.28082 | 0.0 | 2.70 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.01 Other | | 0.252 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 783471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783471 -8.1430495 -8.1430495 -1.8806953 0.43374814 -0.012589791 -6.0632443 -8.1430495 0 783500 -8.143069 -8.143069 -0.036195621 0.04285371 -0.30342771 0.15198713 -8.143069 0 783600 -8.1430708 -8.1430708 -0.32457444 -0.29538164 -0.21116939 -0.4671723 -8.1430708 0 783700 -8.1430714 -8.1430714 0.11499723 0.056198064 0.17536529 0.11342833 -8.1430714 0 783800 -8.1430714 -8.1430714 -0.042278002 -0.075883742 -0.01846666 -0.032483603 -8.1430714 0 783900 -8.1430715 -8.1430715 0.0098782053 -0.0019040262 0.025749678 0.0057889638 -8.1430715 0 784000 -8.1430715 -8.1430715 0.00070790989 0.0011522116 -0.00016913133 0.0011406494 -8.1430715 0 784100 -8.1430715 -8.1430715 9.6031767e-06 1.3686684e-06 6.7188591e-06 2.0722003e-05 -8.1430715 0 784175 -8.1430715 -8.1430715 -1.0983203e-06 -5.9225019e-06 1.3667442e-05 -1.1039901e-05 -8.1430715 0 Loop time of 11.1339 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 = -8.14304947907 -8.14307147383 -8.14307147383 Force two-norm initial, final = 0.0167199 5.04778e-08 Force max component initial, final = 0.0163681 3.68922e-08 Final line search alpha, max atom move = 1 3.68922e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.902 | 9.902 | 9.902 | 0.0 | 88.94 Neigh | 0.043583 | 0.043583 | 0.043583 | 0.0 | 0.39 Comm | 0.18549 | 0.18549 | 0.18549 | 0.0 | 1.67 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 1.001 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 784175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784175 -8.1444948 -8.1444948 -3.0838641 0.60557274 -0.064614 -9.7925509 -8.1444948 0 784200 -8.1445468 -8.1445468 -0.068387144 0.013637638 -0.0088120458 -0.20998703 -8.1445468 0 784300 -8.1445532 -8.1445532 -0.0061905619 -0.013858767 0.00032673642 -0.0050396552 -8.1445532 0 784400 -8.1445532 -8.1445532 0.0003774991 0.00071178097 -0.0010037186 0.0014244349 -8.1445532 0 784500 -8.1445532 -8.1445532 -2.7627956e-05 -2.5958039e-05 2.8149767e-05 -8.5075595e-05 -8.1445532 0 784524 -8.1445532 -8.1445532 0.00012968305 0.00014958932 0.00037532489 -0.00013586506 -8.1445532 0 Loop time of 5.53876 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14449477057 -8.14455324029 -8.14455324029 Force two-norm initial, final = 0.0269871 1.1691e-06 Force max component initial, final = 0.0264326 1.01292e-06 Final line search alpha, max atom move = 1 1.01292e-06 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0977 | 5.0977 | 5.0977 | 0.0 | 92.04 Neigh | 0.024479 | 0.024479 | 0.024479 | 0.0 | 0.44 Comm | 0.094902 | 0.094902 | 0.094902 | 0.0 | 1.71 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.01 Other | | 0.3208 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 784524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784524 -8.1465272 -8.1465272 -4.225858 0.84897284 -0.073063202 -13.453484 -8.1465272 0 784600 -8.1466322 -8.1466322 0.34691173 0.016690059 0.32443062 0.6996145 -8.1466322 0 784700 -8.1466367 -8.1466367 -0.26291268 -0.76130085 -0.13279273 0.10535556 -8.1466367 0 784800 -8.1466382 -8.1466382 0.076416522 0.013977828 -0.013395482 0.22866722 -8.1466382 0 784900 -8.1466396 -8.1466396 -0.0044469913 -0.023979107 0.022328844 -0.011690711 -8.1466396 0 785000 -8.1466397 -8.1466397 -0.0010311707 -0.0063080445 -0.00083114443 0.004045677 -8.1466397 0 785100 -8.1466397 -8.1466397 0.0025316179 0.0046830822 0.0022869977 0.00062477388 -8.1466397 0 785200 -8.1466397 -8.1466397 2.9934907e-05 6.4911401e-06 4.8296917e-05 3.5016663e-05 -8.1466397 0 785202 -8.1466397 -8.1466397 -1.0030728e-06 1.9196249e-05 -3.6825576e-05 1.4620109e-05 -8.1466397 0 Loop time of 10.8047 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14652718941 -8.14663968244 -8.14663968244 Force two-norm initial, final = 0.0370779 1.36266e-07 Force max component initial, final = 0.0363075 9.93597e-08 Final line search alpha, max atom move = 1 9.93597e-08 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.177 | 10.177 | 10.177 | 0.0 | 94.19 Neigh | 0.0055022 | 0.0055022 | 0.0055022 | 0.0 | 0.05 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 1.52 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.20 Other | | 0.4355 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 785202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785202 -8.1491852 -8.1491852 -5.4651586 0.97532127 -0.12230433 -17.248493 -8.1491852 0 785300 -8.1493713 -8.1493713 0.35023032 0.5005512 -0.0045450905 0.55468486 -8.1493713 0 785400 -8.1493724 -8.1493724 -0.00065656844 0.056886338 -0.0030311957 -0.055824847 -8.1493724 0 785500 -8.1493726 -8.1493726 -0.090034071 -0.15426916 -0.066912188 -0.048920867 -8.1493726 0 785600 -8.1493727 -8.1493727 0.002798877 -0.00058102384 0.0066446852 0.0023329695 -8.1493727 0 785700 -8.1493727 -8.1493727 0.0044215761 0.010327075 0.00069144525 0.002246208 -8.1493727 0 785797 -8.1493727 -8.1493727 5.2162521e-06 3.3150977e-06 1.072907e-05 1.6045887e-06 -8.1493727 0 Loop time of 9.47378 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 = -8.14918524946 -8.14937267842 -8.14937267842 Force two-norm initial, final = 0.0475067 3.63073e-08 Force max component initial, final = 0.0465373 2.89389e-08 Final line search alpha, max atom move = 1 2.89389e-08 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9683 | 8.9683 | 8.9683 | 0.0 | 94.66 Neigh | 0.027181 | 0.027181 | 0.027181 | 0.0 | 0.29 Comm | 0.095918 | 0.095918 | 0.095918 | 0.0 | 1.01 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.381 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 785797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785797 -8.1525236 -8.1525236 -6.676665 1.0454532 -0.12793028 -20.947518 -8.1525236 0 785800 -8.1525431 -8.1525431 1.8321042 -4.8071924 -2.7262253 13.02973 -8.1525431 0 785900 -8.1528041 -8.1528041 0.59322323 -0.14353135 0.33239702 1.590804 -8.1528041 0 786000 -8.1528049 -8.1528049 0.0033624796 -0.010819232 -0.044764326 0.065670997 -8.1528049 0 786100 -8.152805 -8.152805 0.00046820023 -0.00040282065 -0.0016459184 0.0034533397 -8.152805 0 786200 -8.152805 -8.152805 0.00051034317 -9.1387701e-05 0.00040506345 0.0012173538 -8.152805 0 786300 -8.152805 -8.152805 0.00036766763 0.00043749802 0.0003875409 0.00027796398 -8.152805 0 786400 -8.152805 -8.152805 0.00014907577 0.00071075398 -0.00022822093 -3.5305747e-05 -8.152805 0 786500 -8.152805 -8.152805 2.491068e-05 -0.00033067796 0.00027112148 0.00013428852 -8.152805 0 786513 -8.152805 -8.152805 1.8537304e-05 3.1769974e-05 2.3457815e-05 3.8412329e-07 -8.152805 0 Loop time of 11.4267 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15252357321 -8.15280498693 -8.15280498693 Force two-norm initial, final = 0.0576708 1.66705e-07 Force max component initial, final = 0.0564986 8.56509e-08 Final line search alpha, max atom move = 0.5 4.28255e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 94.95 Neigh | 0.05275 | 0.05275 | 0.05275 | 0.0 | 0.46 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.95 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.01 Other | | 0.4134 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 786513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786513 -8.1565914 -8.1565914 -7.8826497 1.0066554 -0.092135408 -24.562469 -8.1565914 0 786600 -8.1569821 -8.1569821 -0.97289372 0.5274921 -1.6654634 -1.7807099 -8.1569821 0 786700 -8.1569861 -8.1569861 -0.01926739 -0.048832391 -0.041975668 0.033005889 -8.1569861 0 786800 -8.1569862 -8.1569862 0.078981508 0.025250961 0.1607491 0.050944463 -8.1569862 0 786900 -8.1569862 -8.1569862 0.0040289168 0.0032155235 0.0059652741 0.002905953 -8.1569862 0 787000 -8.1569862 -8.1569862 -0.00034369019 0.0024598501 -0.0028112226 -0.0006796981 -8.1569862 0 787100 -8.1569862 -8.1569862 -0.0028462122 -0.0028467074 -0.0039232013 -0.0017687278 -8.1569862 0 787200 -8.1569862 -8.1569862 0.00074692872 0.0013327456 0.0014592314 -0.00055119088 -8.1569862 0 787300 -8.1569862 -8.1569862 -0.00094754282 -0.0027399138 0.00050479741 -0.00060751211 -8.1569862 0 787353 -8.1569862 -8.1569862 5.7121748e-05 -1.5839821e-05 0.0001508116 3.6393466e-05 -8.1569862 0 Loop time of 13.4322 on 1 procs for 840 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 = -8.15659136961 -8.1569862282 -8.1569862282 Force two-norm initial, final = 0.0675961 5.29657e-07 Force max component initial, final = 0.0662219 4.06426e-07 Final line search alpha, max atom move = 1 4.06426e-07 Iterations, force evaluations = 840 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.62 | 12.62 | 12.62 | 0.0 | 93.95 Neigh | 0.066518 | 0.066518 | 0.066518 | 0.0 | 0.50 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 1.14 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.01 Other | | 0.5901 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 787353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787353 -8.1614324 -8.1614324 -9.0931789 0.80190771 -0.012552974 -28.068892 -8.1614324 0 787400 -8.1619348 -8.1619348 0.33850684 0.32749067 0.42987959 0.25815025 -8.1619348 0 787500 -8.1619586 -8.1619586 0.028577729 0.15680349 -0.080646019 0.0095757176 -8.1619586 0 787600 -8.1619588 -8.1619588 -0.027843665 -0.040512485 -0.032930607 -0.010087903 -8.1619588 0 787700 -8.1619588 -8.1619588 -2.1905706e-05 0.003449881 -0.0036358858 0.00012028763 -8.1619588 0 787800 -8.1619588 -8.1619588 -0.00089234908 -0.00083385783 -0.00051242631 -0.0013307631 -8.1619588 0 787900 -8.1619588 -8.1619588 2.4431777e-05 -8.2883142e-05 -8.1789799e-05 0.00023796827 -8.1619588 0 787969 -8.1619588 -8.1619588 -2.4291825e-05 -3.2503493e-05 -4.3793468e-05 3.4214862e-06 -8.1619588 0 Loop time of 9.90347 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 = -8.16143241568 -8.16195878965 -8.16195878965 Force two-norm initial, final = 0.0772139 1.47325e-07 Force max component initial, final = 0.0756397 1.17958e-07 Final line search alpha, max atom move = 1 1.17958e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3585 | 9.3585 | 9.3585 | 0.0 | 94.50 Neigh | 0.072629 | 0.072629 | 0.072629 | 0.0 | 0.73 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 1.43 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.01 Other | | 0.3289 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 787969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787969 -8.167071 -8.167071 -10.268223 0.38000443 0.13992552 -31.3246 -8.167071 0 788000 -8.1676802 -8.1676802 2.9460833 3.0204278 2.2931635 3.5246586 -8.1676802 0 788100 -8.1677262 -8.1677262 0.36874135 -0.14063729 0.96797883 0.2788825 -8.1677262 0 788200 -8.1677351 -8.1677351 0.27594475 -0.11548031 0.46266116 0.48065339 -8.1677351 0 788300 -8.1677376 -8.1677376 -0.4271167 -0.14118195 -0.50196992 -0.63819822 -8.1677376 0 788400 -8.1677404 -8.1677404 0.015281976 0.021701038 0.021577536 0.0025673541 -8.1677404 0 788500 -8.1677404 -8.1677404 -0.0036340049 -0.006855667 -0.0073609193 0.0033145717 -8.1677404 0 788600 -8.1677404 -8.1677404 7.5252895e-05 0.00031871009 0.00034035761 -0.00043330901 -8.1677404 0 788700 -8.1677404 -8.1677404 3.3326837e-05 -3.6140151e-05 -4.331762e-05 0.00017943828 -8.1677404 0 788800 -8.1677404 -8.1677404 -1.9779178e-05 -2.2625584e-05 -2.2891022e-05 -1.3820928e-05 -8.1677404 0 788900 -8.1677404 -8.1677404 -3.2443276e-07 4.0694455e-07 4.8262338e-07 -1.8628662e-06 -8.1677404 0 788933 -8.1677404 -8.1677404 1.1533294e-06 2.9398169e-06 3.1217432e-06 -2.601572e-06 -8.1677404 0 Loop time of 15.4767 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 = -8.16707100566 -8.1677403925 -8.1677403925 Force two-norm initial, final = 0.0861454 1.36066e-08 Force max component initial, final = 0.0843679 8.40353e-09 Final line search alpha, max atom move = 1 8.40353e-09 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.238 | 14.238 | 14.238 | 0.0 | 91.99 Neigh | 0.24898 | 0.24898 | 0.24898 | 0.0 | 1.61 Comm | 0.33072 | 0.33072 | 0.33072 | 0.0 | 2.14 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0020118 | 0.0020118 | 0.0020118 | 0.0 | 0.01 Other | | 0.657 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 788933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788933 -8.1734835 -8.1734835 -11.334732 -0.34062386 0.41261297 -34.076185 -8.1734835 0 789000 -8.1742801 -8.1742801 -0.91847398 -1.307535 -0.85569183 -0.59219508 -8.1742801 0 789100 -8.174292 -8.174292 -0.19623088 0.087390355 -0.40100993 -0.27507306 -8.174292 0 789200 -8.1742923 -8.1742923 0.0020042622 -0.0020775158 0.042466857 -0.034376554 -8.1742923 0 789300 -8.1742925 -8.1742925 -0.0026516575 0.0013229236 -0.00027800007 -0.008999896 -8.1742925 0 789400 -8.1742925 -8.1742925 -0.010892537 -0.010646557 -0.0054454978 -0.016585558 -8.1742925 0 789500 -8.1742925 -8.1742925 -0.00080600959 -0.00060010813 -0.00079576105 -0.0010221596 -8.1742925 0 789600 -8.1742925 -8.1742925 -7.0040735e-05 -6.9766295e-05 -6.679532e-05 -7.3560589e-05 -8.1742925 0 789639 -8.1742925 -8.1742925 2.4015089e-09 3.6397435e-08 -3.6922741e-08 7.7298333e-09 -8.1742925 0 Loop time of 11.3535 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17348352507 -8.17429253217 -8.17429253217 Force two-norm initial, final = 0.0937219 4.11385e-09 Force max component initial, final = 0.0917248 1.12857e-09 Final line search alpha, max atom move = 0.5 5.64286e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 93.53 Neigh | 0.13436 | 0.13436 | 0.13436 | 0.0 | 1.18 Comm | 0.2228 | 0.2228 | 0.2228 | 0.0 | 1.96 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.19 Other | | 0.3555 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789639 -8.1805501 -8.1805501 -12.171246 -1.4936074 0.88236746 -35.902498 -8.1805501 0 789700 -8.1814442 -8.1814442 0.83707468 0.31583975 1.1110155 1.0843687 -8.1814442 0 789800 -8.1814658 -8.1814658 -0.049483914 -0.26951157 -0.00098068801 0.12204052 -8.1814658 0 789900 -8.1814671 -8.1814671 -0.11036827 -0.23464073 -0.038946676 -0.057517423 -8.1814671 0 790000 -8.1814673 -8.1814673 0.0037712022 0.0075610973 0.0088341252 -0.005081616 -8.1814673 0 790100 -8.1814673 -8.1814673 -0.00033128341 0.00049887027 -0.0038456484 0.0023529279 -8.1814673 0 790200 -8.1814673 -8.1814673 2.6521783e-06 -3.2314571e-05 -2.3651782e-05 6.3922888e-05 -8.1814673 0 790281 -8.1814673 -8.1814673 -1.648698e-07 -4.4694635e-07 1.322805e-05 -1.3275713e-05 -8.1814673 0 Loop time of 10.4345 on 1 procs for 642 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 = -8.1805500917 -8.18146726744 -8.18146726744 Force two-norm initial, final = 0.0988555 5.07254e-08 Force max component initial, final = 0.0965798 3.57146e-08 Final line search alpha, max atom move = 1 3.57146e-08 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8179 | 9.8179 | 9.8179 | 0.0 | 94.09 Neigh | 0.073373 | 0.073373 | 0.073373 | 0.0 | 0.70 Comm | 0.2087 | 0.2087 | 0.2087 | 0.0 | 2.00 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.01 Other | | 0.3329 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14835 ave 14835 max 14835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14835 Ave neighs/atom = 127.888 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 : 790281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790281 -8.1879894 -8.1879894 -12.456932 -2.9018265 1.6474918 -36.116462 -8.1879894 0 790300 -8.1887966 -8.1887966 -0.61523209 -0.77707717 -0.51622611 -0.552393 -8.1887966 0 790400 -8.1889289 -8.1889289 -0.34557786 -0.78171985 0.32837542 -0.58338916 -8.1889289 0 790500 -8.1889332 -8.1889332 -0.078292135 -0.20959179 -0.16280229 0.13751768 -8.1889332 0 790600 -8.188934 -8.188934 0.22816438 0.37114249 0.2342332 0.079117439 -8.188934 0 790700 -8.1889348 -8.1889348 0.058010981 0.028112284 0.08981267 0.056107987 -8.1889348 0 790800 -8.1889348 -8.1889348 0.0019994641 0.0014996676 0.0026850607 0.0018136641 -8.1889348 0 790898 -8.1889348 -8.1889348 -0.00039497076 -0.00026777957 -0.0005454416 -0.00037169111 -8.1889348 0 Loop time of 10.0016 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 = -8.18798941201 -8.1889348028 -8.1889348028 Force two-norm initial, final = 0.0997571 1.92158e-06 Force max component initial, final = 0.0970921 1.46542e-06 Final line search alpha, max atom move = 1 1.46542e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2768 | 9.2768 | 9.2768 | 0.0 | 92.75 Neigh | 0.18063 | 0.18063 | 0.18063 | 0.0 | 1.81 Comm | 0.090038 | 0.090038 | 0.090038 | 0.0 | 0.90 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.22 Other | | 0.4322 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790898 -8.1952732 -8.1952732 -11.89907 -4.6304257 2.8080399 -33.874823 -8.1952732 0 790900 -8.1953102 -8.1953102 -3.7258314 -5.0262053 -5.5590542 -0.59223471 -8.1953102 0 791000 -8.1961125 -8.1961125 0.58496628 -0.080334905 0.8449919 0.99024185 -8.1961125 0 791100 -8.196114 -8.196114 -0.090282833 -0.089351426 -0.00056510848 -0.18093197 -8.196114 0 791200 -8.1961141 -8.1961141 -0.0041935606 0.032801196 0.042646923 -0.0880288 -8.1961141 0 791300 -8.1961142 -8.1961142 0.0016356787 -0.0033261812 -0.0014331332 0.0096663504 -8.1961142 0 791400 -8.1961142 -8.1961142 5.4836372e-05 6.6878272e-05 0.00013179161 -3.4160766e-05 -8.1961142 0 791500 -8.1961142 -8.1961142 -1.5074151e-05 -8.2936637e-06 -1.5439323e-05 -2.1489467e-05 -8.1961142 0 791600 -8.1961142 -8.1961142 2.0568424e-07 1.8421298e-07 2.1468766e-07 2.1815208e-07 -8.1961142 0 791604 -8.1961142 -8.1961142 2.3679421e-10 -5.4748291e-09 2.5194268e-09 3.6657849e-09 -8.1961142 0 Loop time of 11.4056 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19527318563 -8.19611420532 -8.19611420532 Force two-norm initial, final = 0.0943401 4.69665e-10 Force max component initial, final = 0.0910082 1.18034e-10 Final line search alpha, max atom move = 0.5 5.90171e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 93.33 Neigh | 0.13802 | 0.13802 | 0.13802 | 0.0 | 1.21 Comm | 0.15812 | 0.15812 | 0.15812 | 0.0 | 1.39 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.01 Other | | 0.4628 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791604 -8.2015944 -8.2015944 -10.11643 -6.4757237 4.4356491 -28.309216 -8.2015944 0 791700 -8.2021628 -8.2021628 -0.077467692 0.27631161 -0.16569086 -0.34302382 -8.2021628 0 791800 -8.2021824 -8.2021824 -0.048864823 -0.041581963 -0.034471426 -0.07054108 -8.2021824 0 791900 -8.2021828 -8.2021828 -0.01886337 -0.017015616 -0.025070139 -0.014504357 -8.2021828 0 792000 -8.2021829 -8.2021829 -0.0042348962 -0.002302462 -0.0046803838 -0.0057218428 -8.2021829 0 792100 -8.2021829 -8.2021829 0.00018443225 0.00025126937 1.6785284e-05 0.0002852421 -8.2021829 0 792195 -8.2021829 -8.2021829 0.00027342926 0.00040411308 -0.00035159516 0.00076776986 -8.2021829 0 Loop time of 9.5901 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20159443122 -8.20218289603 -8.20218289603 Force two-norm initial, final = 0.0807248 2.61679e-06 Force max component initial, final = 0.0760124 2.06178e-06 Final line search alpha, max atom move = 1 2.06178e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.92 | 8.92 | 8.92 | 0.0 | 93.01 Neigh | 0.12633 | 0.12633 | 0.12633 | 0.0 | 1.32 Comm | 0.14558 | 0.14558 | 0.14558 | 0.0 | 1.52 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.23 Other | | 0.3764 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 792195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792195 -8.2060201 -8.2060201 -6.9467092 -8.0359415 6.4159405 -19.220127 -8.2060201 0 792200 -8.2061884 -8.2061884 6.0379711 4.244394 18.030886 -4.1613667 -8.2061884 0 792300 -8.2062907 -8.2062907 -0.038724888 -0.022170357 0.14924897 -0.24325328 -8.2062907 0 792400 -8.2062909 -8.2062909 -0.0034326502 0.0075548874 0.0018538068 -0.019706645 -8.2062909 0 792500 -8.2062909 -8.2062909 -0.00066299813 -0.0010526307 -0.0022806531 0.0013442895 -8.2062909 0 792600 -8.2062909 -8.2062909 -0.0053548242 -0.0057774806 -0.0046157854 -0.0056712066 -8.2062909 0 792700 -8.2062909 -8.2062909 2.5062585e-05 6.6878807e-06 8.4596468e-05 -1.6096595e-05 -8.2062909 0 792780 -8.2062909 -8.2062909 4.3416395e-07 -2.536427e-07 1.0263268e-06 5.2980776e-07 -8.2062909 0 Loop time of 9.39206 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20602006387 -8.20629092978 -8.20629092978 Force two-norm initial, final = 0.0596943 3.75636e-09 Force max component initial, final = 0.0515843 2.75313e-09 Final line search alpha, max atom move = 1 2.75313e-09 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9908 | 8.9908 | 8.9908 | 0.0 | 95.73 Neigh | 0.0066786 | 0.0066786 | 0.0066786 | 0.0 | 0.07 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 1.11 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.2892 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 792780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792780 -8.2079279 -8.2079279 -3.0558063 -9.2925773 8.3067565 -8.181598 -8.2079279 0 792800 -8.2079747 -8.2079747 -0.30294915 -0.32409637 -0.11242033 -0.47233074 -8.2079747 0 792900 -8.2079801 -8.2079801 -0.054741006 -0.051180518 -0.079993947 -0.033048552 -8.2079801 0 793000 -8.2079804 -8.2079804 -0.077180093 -0.045359559 -0.10537817 -0.080802553 -8.2079804 0 793100 -8.2079804 -8.2079804 -0.00032153435 0.0010964315 -0.0012904532 -0.00077058129 -8.2079804 0 793200 -8.2079804 -8.2079804 0.00011582423 0.00011283277 6.6976439e-05 0.00016766348 -8.2079804 0 793300 -8.2079804 -8.2079804 1.9731274e-06 4.1553109e-06 -3.4306981e-07 2.107141e-06 -8.2079804 0 793305 -8.2079804 -8.2079804 -1.1512434e-06 -2.2758321e-07 -2.6437782e-06 -5.8236885e-07 -8.2079804 0 Loop time of 8.38429 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20792790178 -8.20798040296 -8.20798040296 Force two-norm initial, final = 0.0403215 7.3243e-09 Force max component initial, final = 0.0249329 7.09071e-09 Final line search alpha, max atom move = 1 7.09071e-09 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9538 | 7.9538 | 7.9538 | 0.0 | 94.87 Neigh | 0.025756 | 0.025756 | 0.025756 | 0.0 | 0.31 Comm | 0.056108 | 0.056108 | 0.056108 | 0.0 | 0.67 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.021453 | 0.021453 | 0.021453 | 0.0 | 0.26 Other | | 0.327 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 793305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793305 -8.2074292 -8.2074292 1.0396495 -9.221696 9.6097403 2.7309041 -8.2074292 0 793400 -8.207441 -8.207441 0.021490102 0.02354232 0.038417809 0.0025101783 -8.207441 0 793500 -8.2074411 -8.2074411 0.0020913203 -0.0010383479 -0.030793205 0.038105513 -8.2074411 0 793600 -8.2074411 -8.2074411 -0.004844854 -0.0051644282 0.00030483593 -0.0096749697 -8.2074411 0 793700 -8.2074411 -8.2074411 -0.0018204173 -0.0072498858 0.00040917904 0.0013794548 -8.2074411 0 793800 -8.2074411 -8.2074411 0.0035708192 0.004577041 0.003812845 0.0023225715 -8.2074411 0 793867 -8.2074411 -8.2074411 0.00011905763 0.00071049331 0.00015591465 -0.00050923508 -8.2074411 0 Loop time of 8.95965 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 = -8.20742924259 -8.20744108364 -8.20744108364 Force two-norm initial, final = 0.0365137 2.48234e-06 Force max component initial, final = 0.0257808 1.90671e-06 Final line search alpha, max atom move = 1 1.90671e-06 Iterations, force evaluations = 562 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6842 | 8.6842 | 8.6842 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09378 | 0.09378 | 0.09378 | 0.0 | 1.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.1803 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 793867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793867 -8.2052717 -8.2052717 4.0890687 -8.3487642 9.8876821 10.728288 -8.2052717 0 793900 -8.2053421 -8.2053421 0.21832334 -0.15741354 -0.59505556 1.4074391 -8.2053421 0 794000 -8.2053494 -8.2053494 0.12273509 -0.37804916 0.15846169 0.58779275 -8.2053494 0 794100 -8.2053509 -8.2053509 0.16835417 0.14293129 0.024801014 0.33733021 -8.2053509 0 794200 -8.2053511 -8.2053511 -0.033121806 -0.053931572 -0.052303781 0.0068699355 -8.2053511 0 794300 -8.2053511 -8.2053511 0.008585364 0.0055918685 0.0096005327 0.010563691 -8.2053511 0 794400 -8.2053511 -8.2053511 -0.002427709 -0.0029736688 -0.0018863659 -0.0024230922 -8.2053511 0 794500 -8.2053511 -8.2053511 0.00025408161 0.00022777813 0.00034414015 0.00019032654 -8.2053511 0 794518 -8.2053511 -8.2053511 -7.1364226e-06 0.00024150784 1.5800297e-05 -0.0002787174 -8.2053511 0 Loop time of 10.4156 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 = -8.20527171683 -8.20535111642 -8.20535111642 Force two-norm initial, final = 0.045586 1.07489e-06 Force max component initial, final = 0.0287827 7.47731e-07 Final line search alpha, max atom move = 1 7.47731e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8152 | 9.8152 | 9.8152 | 0.0 | 94.24 Neigh | 0.044892 | 0.044892 | 0.044892 | 0.0 | 0.43 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 1.09 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.01 Other | | 0.4398 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 794518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794518 -8.2023572 -8.2023572 5.5382709 -7.2086555 9.1159293 14.707539 -8.2023572 0 794600 -8.2024958 -8.2024958 0.51970808 0.84891699 0.26349925 0.44670801 -8.2024958 0 794700 -8.202497 -8.202497 -0.032959347 -0.10260278 0.060788366 -0.057063626 -8.202497 0 794800 -8.2024973 -8.2024973 -0.090162616 -0.14282157 -0.10000161 -0.027664664 -8.2024973 0 794900 -8.2024975 -8.2024975 0.011515949 -0.044346709 0.15569849 -0.076803933 -8.2024975 0 795000 -8.2024975 -8.2024975 0.0042302216 0.00055598159 0.0075634377 0.0045712455 -8.2024975 0 795100 -8.2024975 -8.2024975 -0.0012895987 -0.00059852566 -0.0019524087 -0.0013178617 -8.2024975 0 795151 -8.2024975 -8.2024975 0.0003875137 0.00032024292 0.00035623455 0.00048606363 -8.2024975 0 Loop time of 10.1223 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 = -8.20235722671 -8.20249751834 -8.20249751834 Force two-norm initial, final = 0.0511229 1.83301e-06 Force max component initial, final = 0.0394645 1.30417e-06 Final line search alpha, max atom move = 1 1.30417e-06 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4704 | 9.4704 | 9.4704 | 0.0 | 93.56 Neigh | 0.024489 | 0.024489 | 0.024489 | 0.0 | 0.24 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 1.53 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.01 Other | | 0.4712 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795151 -8.1993674 -8.1993674 5.8581564 -5.8023967 7.8504493 15.526417 -8.1993674 0 795200 -8.1995156 -8.1995156 0.63033723 0.02421632 1.6234785 0.24331687 -8.1995156 0 795300 -8.1995177 -8.1995177 0.052986147 0.17725075 -0.070402376 0.052110071 -8.1995177 0 795400 -8.1995192 -8.1995192 0.019558697 -0.066645558 0.028245571 0.097076078 -8.1995192 0 795500 -8.1995194 -8.1995194 -0.0011613873 -0.00061098602 -0.0008634629 -0.0020097129 -8.1995194 0 795600 -8.1995194 -8.1995194 -0.00011152654 -0.0001930513 -0.0001907575 4.9229194e-05 -8.1995194 0 795651 -8.1995194 -8.1995194 0.0001991891 0.00015326797 9.1380146e-05 0.00035291919 -8.1995194 0 Loop time of 7.95596 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19936736016 -8.19951935443 -8.19951935443 Force two-norm initial, final = 0.0501467 1.06226e-06 Force max component initial, final = 0.0416703 9.47124e-07 Final line search alpha, max atom move = 1 9.47124e-07 Iterations, force evaluations = 500 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5791 | 7.5791 | 7.5791 | 0.0 | 95.26 Neigh | 0.0068083 | 0.0068083 | 0.0068083 | 0.0 | 0.09 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 0.44 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.01 Other | | 0.3335 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 795651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795651 -8.1967225 -8.1967225 5.2710863 -4.4400004 6.2444077 14.008852 -8.1967225 0 795700 -8.1968402 -8.1968402 0.0074457019 1.1699497 -1.0305142 -0.11709836 -8.1968402 0 795800 -8.1968443 -8.1968443 0.010652159 -0.10224191 0.036321656 0.097876727 -8.1968443 0 795900 -8.1968448 -8.1968448 0.088136946 -0.044582567 0.11770184 0.19129157 -8.1968448 0 796000 -8.1968451 -8.1968451 0.026062698 0.056871657 -0.027550839 0.048867277 -8.1968451 0 796092 -8.1968452 -8.1968452 -0.000522181 -0.00054157592 -0.00013204765 -0.00089291943 -8.1968452 0 Loop time of 7.06529 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 = -8.19672252512 -8.19684519051 -8.19684519051 Force two-norm initial, final = 0.0437166 3.38816e-06 Force max component initial, final = 0.0376057 2.39687e-06 Final line search alpha, max atom move = 1 2.39687e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2394 | 6.2394 | 6.2394 | 0.0 | 88.31 Neigh | 0.047654 | 0.047654 | 0.047654 | 0.0 | 0.67 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 1.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.01 Other | | 0.6459 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 796092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796092 -8.1946492 -8.1946492 4.1612095 -3.1750976 4.5717095 11.087017 -8.1946492 0 796100 -8.194703 -8.194703 -0.39570244 -0.17262858 -0.81710124 -0.19737751 -8.194703 0 796200 -8.1947262 -8.1947262 0.026999963 0.059010716 0.14300313 -0.12101395 -8.1947262 0 796300 -8.1947263 -8.1947263 -0.011925583 -0.057874812 0.0074789432 0.01461912 -8.1947263 0 796400 -8.1947264 -8.1947264 0.0051520013 -0.0073910445 0.028577076 -0.0057300272 -8.1947264 0 796500 -8.1947264 -8.1947264 -0.017175541 0.0095721273 -0.032123282 -0.028975467 -8.1947264 0 796600 -8.1947264 -8.1947264 -0.0015152845 -0.00080677319 -0.0021175846 -0.0016214958 -8.1947264 0 796700 -8.1947264 -8.1947264 -0.012578166 -0.013935248 -0.0052178006 -0.018581448 -8.1947264 0 796800 -8.1947264 -8.1947264 -5.288645e-05 0.00027893994 -0.0011083673 0.00067076804 -8.1947264 0 796900 -8.1947264 -8.1947264 -1.5409505e-05 5.5787916e-05 0.00030920594 -0.00041122237 -8.1947264 0 796901 -8.1947264 -8.1947264 -7.0510555e-05 -0.00011885831 -0.00017132947 7.8656106e-05 -8.1947264 0 Loop time of 12.8373 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1946491699 -8.19472637041 -8.19472637041 Force two-norm initial, final = 0.0339934 1.01158e-06 Force max component initial, final = 0.0297683 4.60075e-07 Final line search alpha, max atom move = 1 4.60075e-07 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.346 | 12.346 | 12.346 | 0.0 | 96.18 Neigh | 0.019023 | 0.019023 | 0.019023 | 0.0 | 0.15 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 1.15 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.01 Other | | 0.3223 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 796901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796901 -8.1932634 -8.1932634 2.7953236 -2.0070367 2.9342743 7.4587333 -8.1932634 0 797000 -8.1932986 -8.1932986 -0.020639107 0.038190589 -0.021376826 -0.078731084 -8.1932986 0 797100 -8.1932987 -8.1932987 -0.0062535145 -0.011367619 -0.0016406622 -0.0057522626 -8.1932987 0 797200 -8.1932987 -8.1932987 -0.0035620725 0.0020757846 -0.0072522279 -0.0055097743 -8.1932987 0 797300 -8.1932987 -8.1932987 0.0006020459 0.00044796068 0.0024575014 -0.0010993244 -8.1932987 0 797370 -8.1932987 -8.1932987 1.6529033e-05 -0.00013538012 -0.00012415981 0.00030912703 -8.1932987 0 Loop time of 7.41798 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19326337061 -8.19329872693 -8.19329872693 Force two-norm initial, final = 0.0226523 9.7022e-07 Force max component initial, final = 0.0200297 8.30116e-07 Final line search alpha, max atom move = 1 8.30116e-07 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0355 | 7.0355 | 7.0355 | 0.0 | 94.84 Neigh | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.31 Comm | 0.090482 | 0.090482 | 0.090482 | 0.0 | 1.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2677 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 797370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797370 -8.192621 -8.192621 1.3050422 -0.91968973 1.3406817 3.4941345 -8.192621 0 797400 -8.1926284 -8.1926284 0.057056062 0.0009838497 -0.10854351 0.27872785 -8.1926284 0 797500 -8.192629 -8.192629 -0.016290017 -0.024630093 -0.055514188 0.031274231 -8.192629 0 797600 -8.192629 -8.192629 -0.004266885 0.0067568169 -0.010538561 -0.0090189108 -8.192629 0 797700 -8.192629 -8.192629 -6.3539669e-05 0.00090080749 -0.00056186294 -0.00052956355 -8.192629 0 797800 -8.192629 -8.192629 0.00012758253 6.3203147e-05 0.00015682508 0.00016271935 -8.192629 0 797830 -8.192629 -8.192629 1.3599459e-05 1.6604429e-05 3.4463498e-05 -1.0269551e-05 -8.192629 0 Loop time of 7.28631 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19262101658 -8.1926290045 -8.1926290045 Force two-norm initial, final = 0.0105731 1.89628e-07 Force max component initial, final = 0.00938423 9.25633e-08 Final line search alpha, max atom move = 1 9.25633e-08 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.885 | 6.885 | 6.885 | 0.0 | 94.49 Neigh | 0.01905 | 0.01905 | 0.01905 | 0.0 | 0.26 Comm | 0.094191 | 0.094191 | 0.094191 | 0.0 | 1.29 Output | 0.020532 | 0.020532 | 0.020532 | 0.0 | 0.28 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.2665 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 797830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797830 -8.1927431 -8.1927431 -0.21171337 0.11421052 -0.2030477 -0.54630292 -8.1927431 0 797900 -8.1927432 -8.1927432 0.014134805 0.0014028261 0.012605154 0.028396434 -8.1927432 0 798000 -8.1927432 -8.1927432 0.0069098107 0.0029742123 0.01089599 0.0068592302 -8.1927432 0 798100 -8.1927432 -8.1927432 0.00080505309 0.0037123327 -0.00047703516 -0.00082013822 -8.1927432 0 798200 -8.1927432 -8.1927432 -0.00093150872 -0.005933271 0.0016455228 0.001493222 -8.1927432 0 798234 -8.1927432 -8.1927432 -6.8270322e-06 0.00036487757 -0.0010691586 0.00068379992 -8.1927432 0 Loop time of 6.38581 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1927430907 -8.19274324289 -8.19274324289 Force two-norm initial, final = 0.00161819 3.61002e-06 Force max component initial, final = 0.00146729 2.87158e-06 Final line search alpha, max atom move = 1 2.87158e-06 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8647 | 5.8647 | 5.8647 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096288 | 0.096288 | 0.096288 | 0.0 | 1.51 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Other | | 0.4238 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 798234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798234 -8.1936266 -8.1936266 -1.6867339 1.1240206 -1.7079023 -4.4763201 -8.1936266 0 798300 -8.1936392 -8.1936392 -0.01476378 -0.018678363 -6.6987412e-05 -0.025545989 -8.1936392 0 798400 -8.1936393 -8.1936393 -0.0058730525 -0.015475444 -0.011922276 0.0097785624 -8.1936393 0 798500 -8.1936393 -8.1936393 -4.6658931e-05 -1.86429e-05 -6.7908173e-05 -5.3425719e-05 -8.1936393 0 798528 -8.1936393 -8.1936393 1.1545196e-05 2.6935899e-05 -9.1706253e-06 1.6870314e-05 -8.1936393 0 Loop time of 4.64622 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.193626576 -8.19363928596 -8.19363928596 Force two-norm initial, final = 0.0134773 1.14485e-07 Force max component initial, final = 0.0120226 7.23387e-08 Final line search alpha, max atom move = 1 7.23387e-08 Iterations, force evaluations = 294 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.483 | 4.483 | 4.483 | 0.0 | 96.49 Neigh | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.03 Comm | 0.031166 | 0.031166 | 0.031166 | 0.0 | 0.67 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.45 Other | | 0.1097 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 798528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798528 -8.1952421 -8.1952421 -3.0554767 2.1400798 -3.1826773 -8.1238326 -8.1952421 0 798600 -8.1952846 -8.1952846 -0.17436959 -0.67919183 0.017532228 0.13855083 -8.1952846 0 798700 -8.1952853 -8.1952853 -0.022266005 -0.046615516 -0.01823931 -0.0019431887 -8.1952853 0 798800 -8.1952853 -8.1952853 -0.017315523 -0.025382025 -0.029378829 0.0028142857 -8.1952853 0 798900 -8.1952853 -8.1952853 -0.00014039382 0.00071972234 -0.00059787436 -0.00054302943 -8.1952853 0 799000 -8.1952853 -8.1952853 -0.0010432005 -0.00041262425 -0.0017385263 -0.00097845086 -8.1952853 0 799034 -8.1952853 -8.1952853 6.0129832e-06 1.5253237e-05 6.5879277e-08 2.7198327e-06 -8.1952853 0 Loop time of 8.01344 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19524212713 -8.19528528955 -8.19528528955 Force two-norm initial, final = 0.0246069 6.14409e-08 Force max component initial, final = 0.0218177 4.09577e-08 Final line search alpha, max atom move = 0.5 2.04789e-08 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3192 | 7.3192 | 7.3192 | 0.0 | 91.34 Neigh | 0.0054331 | 0.0054331 | 0.0054331 | 0.0 | 0.07 Comm | 0.19847 | 0.19847 | 0.19847 | 0.0 | 2.48 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.01 Other | | 0.4891 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 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 : 799034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799034 -8.1975179 -8.1975179 -4.2775763 3.134259 -4.6349077 -11.33208 -8.1975179 0 799100 -8.1976023 -8.1976023 -0.40969352 -0.079009077 -0.4403339 -0.70973758 -8.1976023 0 799200 -8.1976028 -8.1976028 0.047858324 0.044863689 -0.0021583407 0.10086962 -8.1976028 0 799300 -8.197603 -8.197603 -0.0055217412 0.083981736 -0.012690151 -0.087856809 -8.197603 0 799400 -8.1976033 -8.1976033 0.062405876 -0.01186637 0.10968316 0.089400839 -8.1976033 0 799500 -8.1976033 -8.1976033 -0.00060851147 0.0030519753 0.049664063 -0.054541573 -8.1976033 0 799600 -8.1976034 -8.1976034 -0.011934699 -0.010264399 -0.017109624 -0.0084300754 -8.1976034 0 799700 -8.1976034 -8.1976034 0.0027668241 0.0023610138 -0.0012609797 0.007200438 -8.1976034 0 799800 -8.1976034 -8.1976034 0.0033297408 -9.1857823e-05 0.000457205 0.0096238753 -8.1976034 0 799900 -8.1976034 -8.1976034 0.001619239 0.0023499785 0.001335017 0.0011727216 -8.1976034 0 800000 -8.1976034 -8.1976034 5.5152441e-05 0.00018924417 5.3299828e-05 -7.7086672e-05 -8.1976034 0 800087 -8.1976034 -8.1976034 3.1571269e-05 2.1635665e-05 4.0550177e-05 3.2527966e-05 -8.1976034 0 Loop time of 16.715 on 1 procs for 1053 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19751794217 -8.19760335274 -8.19760335274 Force two-norm initial, final = 0.034605 2.02128e-07 Force max component initial, final = 0.03043 1.08874e-07 Final line search alpha, max atom move = 1 1.08874e-07 Iterations, force evaluations = 1053 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 93.05 Neigh | 0.023071 | 0.023071 | 0.023071 | 0.0 | 0.14 Comm | 0.25143 | 0.25143 | 0.25143 | 0.0 | 1.50 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.01 Other | | 0.8851 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 800087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800087 -8.2003072 -8.2003072 -5.1723362 4.2089255 -6.0483047 -13.677629 -8.2003072 0 800100 -8.2004113 -8.2004113 -0.21356704 -0.1836103 -0.08615612 -0.37093469 -8.2004113 0 800200 -8.2004339 -8.2004339 0.091630623 0.034472594 0.14757918 0.092840092 -8.2004339 0 800300 -8.200434 -8.200434 -0.0033163603 -0.0071620865 -0.0047207007 0.0019337063 -8.200434 0 800400 -8.200434 -8.200434 0.0010125169 0.0014975995 0.0014184673 0.00012148392 -8.200434 0 800500 -8.200434 -8.200434 -0.00054005571 -1.2729558e-05 -0.00083572576 -0.00077171183 -8.200434 0 800600 -8.200434 -8.200434 -2.2569764e-05 -1.7973443e-05 -3.449563e-05 -1.524022e-05 -8.200434 0 800643 -8.200434 -8.200434 5.5407481e-05 0.00010445622 -3.2926681e-05 9.4692903e-05 -8.200434 0 Loop time of 8.82932 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 = -8.20030716918 -8.20043399185 -8.20043399185 Force two-norm initial, final = 0.0425119 3.90174e-07 Force max component initial, final = 0.0367219 2.80355e-07 Final line search alpha, max atom move = 1 2.80355e-07 Iterations, force evaluations = 556 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1592 | 8.1592 | 8.1592 | 0.0 | 92.41 Neigh | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.25 Comm | 0.18035 | 0.18035 | 0.18035 | 0.0 | 2.04 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.24 Other | | 0.4462 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 800643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800643 -8.203344 -8.203344 -5.5180333 5.4416612 -7.4131069 -14.582654 -8.203344 0 800700 -8.2034868 -8.2034868 -0.09587498 -0.04429906 -0.17614813 -0.067177749 -8.2034868 0 800800 -8.2034913 -8.2034913 -0.29010852 -0.46083922 -0.25713328 -0.15235307 -8.2034913 0 800900 -8.2034914 -8.2034914 -0.017809607 0.0026636204 -0.013422237 -0.042670206 -8.2034914 0 801000 -8.2034914 -8.2034914 0.014889886 -0.018936366 -0.0072734439 0.070879468 -8.2034914 0 801100 -8.2034914 -8.2034914 -0.0085342046 -0.0096460722 -0.016193244 0.00023670194 -8.2034914 0 801200 -8.2034914 -8.2034914 -0.0027914338 -0.0022994917 -0.0003511078 -0.0057237021 -8.2034914 0 801300 -8.2034914 -8.2034914 9.3211035e-05 0.00020735881 0.0002644589 -0.0001921846 -8.2034914 0 801349 -8.2034914 -8.2034914 -1.86701e-08 -6.7477099e-09 -6.599609e-08 1.67335e-08 -8.2034914 0 Loop time of 11.188 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2033439804 -8.20349143321 -8.20349143321 Force two-norm initial, final = 0.0471115 2.28934e-08 Force max component initial, final = 0.0391434 4.51403e-09 Final line search alpha, max atom move = 0.5 2.25702e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 93.30 Neigh | 0.027143 | 0.027143 | 0.027143 | 0.0 | 0.24 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 1.15 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.5927 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 801349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801349 -8.2061728 -8.2061728 -5.0294019 6.7823545 -8.5557649 -13.314795 -8.2061728 0 801400 -8.2062917 -8.2062917 -0.11774821 -0.7816391 0.27675719 0.15163727 -8.2062917 0 801500 -8.2062987 -8.2062987 0.023349498 0.051481459 0.019563256 -0.00099622206 -8.2062987 0 801600 -8.2062988 -8.2062988 0.0056986345 -0.0019822187 0.0087180649 0.010360057 -8.2062988 0 801700 -8.2062988 -8.2062988 0.0013785113 0.0011179291 0.001432484 0.0015851209 -8.2062988 0 801797 -8.2062988 -8.2062988 0.00044723092 -0.00051352252 0.0006522413 0.001202974 -8.2062988 0 Loop time of 7.16014 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20617283708 -8.20629882212 -8.20629882212 Force two-norm initial, final = 0.0469192 3.95791e-06 Force max component initial, final = 0.0357321 3.22854e-06 Final line search alpha, max atom move = 1 3.22854e-06 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8 | 6.8 | 6.8 | 0.0 | 94.97 Neigh | 0.04344 | 0.04344 | 0.04344 | 0.0 | 0.61 Comm | 0.090341 | 0.090341 | 0.090341 | 0.0 | 1.26 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.01 Other | | 0.2253 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 801797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801797 -8.2081037 -8.2081037 -3.3850205 8.0967184 -9.3405751 -8.9112047 -8.2081037 0 801800 -8.2081127 -8.2081127 0.15723442 -1.9118321 2.1010674 0.28246799 -8.2081127 0 801900 -8.2081633 -8.2081633 0.028140064 -0.06151583 0.044023597 0.10191242 -8.2081633 0 802000 -8.2081639 -8.2081639 0.019687718 0.011555189 -0.0072069203 0.054714886 -8.2081639 0 802100 -8.208164 -8.208164 -0.069734738 -0.10886952 -0.036315293 -0.064019402 -8.208164 0 802200 -8.208164 -8.208164 -0.0036275056 -0.014469605 0.0057682479 -0.0021811594 -8.208164 0 802300 -8.208164 -8.208164 -0.00011455443 -0.00025767553 0.00068455743 -0.0007705452 -8.208164 0 802400 -8.208164 -8.208164 0.0028048022 0.0023581122 0.0025923407 0.0034639537 -8.208164 0 802458 -8.208164 -8.208164 -0.00025575236 -0.00015708176 -0.00030645487 -0.00030372046 -8.208164 0 Loop time of 10.4823 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 = -8.20810370772 -8.20816398091 -8.20816398091 Force two-norm initial, final = 0.0412529 1.28091e-06 Force max component initial, final = 0.0250617 8.22332e-07 Final line search alpha, max atom move = 1 8.22332e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.967 | 9.967 | 9.967 | 0.0 | 95.08 Neigh | 0.0039585 | 0.0039585 | 0.0039585 | 0.0 | 0.04 Comm | 0.1427 | 0.1427 | 0.1427 | 0.0 | 1.36 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 0.367 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 802458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802458 -8.2082747 -8.2082747 -0.20568848 9.3086905 -9.3806347 -0.54512123 -8.2082747 0 802500 -8.2082819 -8.2082819 0.020845152 0.010720191 0.025913861 0.025901405 -8.2082819 0 802600 -8.2082819 -8.2082819 0.00029390797 0.00024512424 0.00016406405 0.00047253563 -8.2082819 0 802700 -8.2082819 -8.2082819 3.3370032e-05 2.6714297e-05 -4.8094409e-05 0.00012149021 -8.2082819 0 802800 -8.2082819 -8.2082819 2.4155024e-06 -3.3762142e-06 6.2122041e-06 4.4105172e-06 -8.2082819 0 802810 -8.2082819 -8.2082819 -3.1196157e-08 1.1916658e-08 1.6243411e-07 -2.6793924e-07 -8.2082819 0 Loop time of 5.55911 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 = -8.20827468979 -8.20828185647 -8.20828185647 Force two-norm initial, final = 0.0354856 1.50947e-09 Force max component initial, final = 0.025166 7.18818e-10 Final line search alpha, max atom move = 1 7.18818e-10 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3066 | 5.3066 | 5.3066 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074023 | 0.074023 | 0.074023 | 0.0 | 1.33 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.01 Other | | 0.1776 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 802810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802810 -8.2059559 -8.2059559 4.2746969 9.8739291 -8.5402986 11.49046 -8.2059559 0 802900 -8.2060405 -8.2060405 -0.17976772 -0.11767218 -0.20478563 -0.21684535 -8.2060405 0 803000 -8.2060425 -8.2060425 -0.2140722 -0.21564476 -0.30623606 -0.1203358 -8.2060425 0 803100 -8.2060434 -8.2060434 -0.094359789 -0.054012595 -0.1365432 -0.092523572 -8.2060434 0 803200 -8.2060454 -8.2060454 -0.09057611 0.085621775 -0.093812702 -0.2635374 -8.2060454 0 803300 -8.2060455 -8.2060455 -8.4276299e-05 -0.00050760992 -0.00027913034 0.00053391136 -8.2060455 0 803400 -8.2060455 -8.2060455 0.00043272384 2.9240003e-06 0.0017963968 -0.00050114933 -8.2060455 0 803500 -8.2060455 -8.2060455 -7.9799124e-06 -3.7336604e-06 -1.6186743e-05 -4.0193338e-06 -8.2060455 0 803521 -8.2060455 -8.2060455 7.8972282e-09 -4.1866395e-06 2.3937385e-06 1.8165927e-06 -8.2060455 0 Loop time of 11.2654 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20595591187 -8.20604547586 -8.20604547586 Force two-norm initial, final = 0.0471957 1.61662e-08 Force max component initial, final = 0.0308259 1.12309e-08 Final line search alpha, max atom move = 0.5 5.61547e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 94.10 Neigh | 0.0025592 | 0.0025592 | 0.0025592 | 0.0 | 0.02 Comm | 0.18922 | 0.18922 | 0.18922 | 0.0 | 1.68 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 0.4708 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 803521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803521 -8.2010348 -8.2010348 9.1584144 9.3630741 -6.9453405 25.05751 -8.2010348 0 803600 -8.2013902 -8.2013902 -0.069833115 -0.37926141 0.67626576 -0.5065037 -8.2013902 0 803700 -8.2014115 -8.2014115 0.0088599508 -0.098696014 0.21368605 -0.08841018 -8.2014115 0 803800 -8.2014118 -8.2014118 0.074433207 0.1276504 0.014174331 0.081474891 -8.2014118 0 803900 -8.2014121 -8.2014121 0.0061960742 0.033182696 -0.010848846 -0.0037456275 -8.2014121 0 804000 -8.2014121 -8.2014121 -0.018339647 -0.023472862 -0.028897184 -0.0026488955 -8.2014121 0 804100 -8.2014121 -8.2014121 -0.00046792394 -0.00048304105 -0.00037912439 -0.00054160637 -8.2014121 0 804125 -8.2014121 -8.2014121 -0.0010307963 -0.0016341174 -0.00027080099 -0.0011874704 -8.2014121 0 Loop time of 9.65777 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20103477045 -8.20141210811 -8.20141210811 Force two-norm initial, final = 0.075742 5.49496e-06 Force max component initial, final = 0.067233 4.38559e-06 Final line search alpha, max atom move = 1 4.38559e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0981 | 9.0981 | 9.0981 | 0.0 | 94.21 Neigh | 0.066667 | 0.066667 | 0.066667 | 0.0 | 0.69 Comm | 0.080632 | 0.080632 | 0.080632 | 0.0 | 0.83 Output | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.21 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.22 Other | | 0.37 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 804125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804125 -8.194214 -8.194214 13.255198 7.9389298 -5.0201154 36.846778 -8.194214 0 804200 -8.1949645 -8.1949645 -0.62211397 0.22568606 -1.0248533 -1.0671747 -8.1949645 0 804300 -8.1949743 -8.1949743 0.20698808 0.34016695 0.067546927 0.21325037 -8.1949743 0 804400 -8.1949744 -8.1949744 -0.024290222 -0.00954476 -0.037059118 -0.026266789 -8.1949744 0 804500 -8.1949744 -8.1949744 -0.00033066533 0.0020083621 0.0014342476 -0.0044346057 -8.1949744 0 804600 -8.1949744 -8.1949744 0.0011844909 0.00043381335 0.0014581974 0.0016614619 -8.1949744 0 804700 -8.1949744 -8.1949744 -0.00019428197 -0.00038886262 0.00018268186 -0.00037666515 -8.1949744 0 804800 -8.1949744 -8.1949744 2.7573395e-05 -0.00027532144 0.00016043858 0.00019760305 -8.1949744 0 804820 -8.1949744 -8.1949744 -0.00019083646 -0.00010450778 -0.00026089813 -0.00020710347 -8.1949744 0 Loop time of 11.0506 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 = -8.19421397528 -8.19497443029 -8.19497443029 Force two-norm initial, final = 0.104499 9.78724e-07 Force max component initial, final = 0.0988976 7.00671e-07 Final line search alpha, max atom move = 1 7.00671e-07 Iterations, force evaluations = 695 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 93.40 Neigh | 0.092704 | 0.092704 | 0.092704 | 0.0 | 0.84 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.98 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.01 Other | | 0.5259 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 804820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804820 -8.1865684 -8.1865684 15.64047 5.8319232 -3.2630732 44.352562 -8.1865684 0 804900 -8.1876059 -8.1876059 -0.14239447 -0.13451358 -0.1364186 -0.15625124 -8.1876059 0 805000 -8.187613 -8.187613 -0.10126054 -0.055155751 -0.16879021 -0.079835644 -8.187613 0 805100 -8.1876132 -8.1876132 0.013557775 0.027968611 -0.037017422 0.049722135 -8.1876132 0 805200 -8.1876133 -8.1876133 -0.010882207 -0.021271804 -0.016062932 0.0046881153 -8.1876133 0 805300 -8.1876133 -8.1876133 -0.00086652532 0.0064056971 -0.0022719744 -0.0067332988 -8.1876133 0 805400 -8.1876133 -8.1876133 0.0067012436 0.0087453253 0.0045053176 0.0068530877 -8.1876133 0 805500 -8.1876133 -8.1876133 -0.001753836 -0.0054383896 8.8694621e-05 8.8187013e-05 -8.1876133 0 805600 -8.1876133 -8.1876133 -0.00016371385 -0.00027528405 -0.00061209965 0.00039624214 -8.1876133 0 805700 -8.1876133 -8.1876133 0.00025224557 0.00026082987 0.00039309612 0.00010281073 -8.1876133 0 805701 -8.1876133 -8.1876133 2.6967842e-05 -3.0783454e-05 -4.1985285e-05 0.00015367226 -8.1876133 0 Loop time of 13.9872 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 = -8.1865683792 -8.18761331175 -8.18761331175 Force two-norm initial, final = 0.123347 5.03613e-07 Force max component initial, final = 0.119101 4.1261e-07 Final line search alpha, max atom move = 1 4.1261e-07 Iterations, force evaluations = 881 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 93.95 Neigh | 0.079877 | 0.079877 | 0.079877 | 0.0 | 0.57 Comm | 0.18894 | 0.18894 | 0.18894 | 0.0 | 1.35 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.01 Other | | 0.5758 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 28 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 : 805701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805701 -8.178972 -8.178972 16.293266 3.6418801 -1.9299772 47.167896 -8.178972 0 805800 -8.1801119 -8.1801119 -0.068781337 0.50551596 -0.12999656 -0.5818634 -8.1801119 0 805900 -8.1801129 -8.1801129 -0.0039564496 -0.044985511 -0.023822329 0.056938491 -8.1801129 0 806000 -8.1801131 -8.1801131 -0.028876151 -0.037986329 -0.024838016 -0.023804108 -8.1801131 0 806100 -8.1801131 -8.1801131 -7.4224512e-05 0.0010657739 0.0029418844 -0.0042303318 -8.1801131 0 806200 -8.1801131 -8.1801131 0.00021184389 0.0010942485 0.0042965175 -0.0047552343 -8.1801131 0 806264 -8.1801131 -8.1801131 2.4130179e-06 -7.2595054e-06 -9.669299e-06 2.4167858e-05 -8.1801131 0 Loop time of 8.96935 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 = -8.17897198906 -8.18011311218 -8.18011311218 Force two-norm initial, final = 0.130217 1.18814e-07 Force max component initial, final = 0.126735 6.49308e-08 Final line search alpha, max atom move = 1 6.49308e-08 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.429 | 8.429 | 8.429 | 0.0 | 93.98 Neigh | 0.058005 | 0.058005 | 0.058005 | 0.0 | 0.65 Comm | 0.16082 | 0.16082 | 0.16082 | 0.0 | 1.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.01 Other | | 0.3201 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 806264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806264 -8.1719205 -8.1719205 15.646837 1.7069705 -1.0339754 46.267515 -8.1719205 0 806300 -8.1729153 -8.1729153 -0.42281218 -0.59152484 -1.8065982 1.1296865 -8.1729153 0 806400 -8.172997 -8.172997 -0.052760904 -0.20997905 0.32179858 -0.27010224 -8.172997 0 806500 -8.1729986 -8.1729986 0.20721701 0.23356646 0.31281667 0.075267886 -8.1729986 0 806600 -8.1729991 -8.1729991 -0.069248157 0.068596849 0.024390948 -0.30073227 -8.1729991 0 806700 -8.1729994 -8.1729994 0.031174246 0.043068781 0.016637917 0.033816041 -8.1729994 0 806800 -8.1729994 -8.1729994 2.6177055e-06 -0.00043384845 0.0021826002 -0.0017408986 -8.1729994 0 806900 -8.1729994 -8.1729994 3.7842293e-05 -1.1822617e-05 0.00013727458 -1.1925079e-05 -8.1729994 0 806970 -8.1729994 -8.1729994 -2.4331864e-07 -1.728926e-07 -2.3203248e-07 -3.2503083e-07 -8.1729994 0 Loop time of 11.2166 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17192046751 -8.17299943883 -8.17299943883 Force two-norm initial, final = 0.127357 2.79135e-08 Force max component initial, final = 0.124396 5.94177e-09 Final line search alpha, max atom move = 0.5 2.97089e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9526 | 9.9526 | 9.9526 | 0.0 | 88.73 Neigh | 0.15441 | 0.15441 | 0.15441 | 0.0 | 1.38 Comm | 0.27979 | 0.27979 | 0.27979 | 0.0 | 2.49 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.021963 | 0.021963 | 0.021963 | 0.0 | 0.20 Other | | 0.8077 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 806970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806970 -8.1656315 -8.1656315 14.24629 0.21406283 -0.47751195 43.002319 -8.1656315 0 807000 -8.1664843 -8.1664843 -3.5336939 -4.2550049 1.2896499 -7.6357267 -8.1664843 0 807100 -8.1665578 -8.1665578 0.35211416 0.30216369 0.55427239 0.1999064 -8.1665578 0 807200 -8.166559 -8.166559 -0.088634213 -0.14978949 -0.088711616 -0.02740153 -8.166559 0 807300 -8.1665591 -8.1665591 0.010724997 0.012969094 0.014702438 0.0045034594 -8.1665591 0 807400 -8.1665591 -8.1665591 -0.00051832683 -0.0010418831 -0.00028011716 -0.00023298026 -8.1665591 0 807500 -8.1665591 -8.1665591 9.5974572e-05 0.00013497095 6.1838638e-05 9.1114124e-05 -8.1665591 0 807581 -8.1665591 -8.1665591 1.0249919e-06 2.1714743e-06 5.2263531e-07 3.8086614e-07 -8.1665591 0 Loop time of 9.73089 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 = -8.16563148439 -8.16655909225 -8.16655909225 Force two-norm initial, final = 0.118259 6.2732e-09 Force max component initial, final = 0.115692 5.84633e-09 Final line search alpha, max atom move = 1 5.84633e-09 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2127 | 8.2127 | 8.2127 | 0.0 | 84.40 Neigh | 0.075977 | 0.075977 | 0.075977 | 0.0 | 0.78 Comm | 0.3621 | 0.3621 | 0.3621 | 0.0 | 3.72 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.01 Other | | 1.079 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 29 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 : 807581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807581 -8.1601648 -8.1601648 12.571896 -0.68136471 -0.15142528 38.548479 -8.1601648 0 807600 -8.1608042 -8.1608042 1.6051193 -0.81576111 1.6703663 3.9607528 -8.1608042 0 807700 -8.1609118 -8.1609118 -0.75510122 -1.2543803 -0.64650842 -0.36441494 -8.1609118 0 807800 -8.1609124 -8.1609124 -0.0031296761 0.028584546 -0.023370757 -0.014602817 -8.1609124 0 807900 -8.1609125 -8.1609125 0.0015824064 0.0053682869 -0.010909111 0.010288043 -8.1609125 0 808000 -8.1609126 -8.1609126 0.002935 0.0013373083 0.0067023752 0.00076531649 -8.1609126 0 808100 -8.1609126 -8.1609126 3.8614359e-05 0.00016280304 4.8462867e-06 -5.1806247e-05 -8.1609126 0 808200 -8.1609126 -8.1609126 2.1330721e-06 1.3561491e-06 4.487647e-06 5.5542022e-07 -8.1609126 0 808227 -8.1609126 -8.1609126 -1.3741929e-06 -6.0134356e-06 3.1372723e-07 1.5771297e-06 -8.1609126 0 Loop time of 10.2843 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 = -8.16016476214 -8.16091259206 -8.16091259206 Force two-norm initial, final = 0.106013 1.6817e-08 Force max component initial, final = 0.103775 1.61992e-08 Final line search alpha, max atom move = 1 1.61992e-08 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3948 | 9.3948 | 9.3948 | 0.0 | 91.35 Neigh | 0.14745 | 0.14745 | 0.14745 | 0.0 | 1.43 Comm | 0.18385 | 0.18385 | 0.18385 | 0.0 | 1.79 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.01 Other | | 0.5565 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 808227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808227 -8.1609142 -8.1609142 -0.0030853943 -0.00073104 0.0012017171 -0.0097268601 -8.1609142 0 808300 -8.1609142 -8.1609142 0.00027586613 0.00041583081 0.00010678619 0.0003049814 -8.1609142 0 808378 -8.1609142 -8.1609142 0.00013052019 8.5138877e-05 0.0002038745 0.00010254718 -8.1609142 0 Loop time of 2.38441 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 = -8.16091417789 -8.16091417795 -8.16091417795 Force two-norm initial, final = 2.7021e-05 6.6231e-07 Force max component initial, final = 2.62005e-05 5.49162e-07 Final line search alpha, max atom move = 1 5.49162e-07 Iterations, force evaluations = 151 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3049 | 2.3049 | 2.3049 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054896 | 0.0054896 | 0.0054896 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Other | | 0.07365 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 808378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808378 -8.1555111 -8.1555111 10.824333 -1.156915 0.029887532 33.600027 -8.1555111 0 808400 -8.1560134 -8.1560134 -1.2386133 -0.55902931 0.47473288 -3.6315433 -8.1560134 0 808500 -8.1560821 -8.1560821 -0.10272771 -0.077044965 -0.1476155 -0.083522656 -8.1560821 0 808600 -8.1560836 -8.1560836 0.017815511 0.040576177 0.095122308 -0.082251953 -8.1560836 0 808700 -8.1560838 -8.1560838 -0.030366061 -0.1149161 -0.0071062337 0.030924153 -8.1560838 0 808800 -8.156084 -8.156084 -0.026016602 -0.013726162 -0.045738172 -0.018585471 -8.156084 0 808900 -8.156084 -8.156084 0.022872727 0.026702069 0.016280861 0.02563525 -8.156084 0 809000 -8.156084 -8.156084 -0.0088394511 -0.0097709492 -0.0053120069 -0.011435397 -8.156084 0 809100 -8.156084 -8.156084 0.0040853234 0.010839361 -0.013701611 0.01511822 -8.156084 0 809200 -8.156084 -8.156084 -0.00071799651 -0.00037878422 -0.0011149924 -0.00066021288 -8.156084 0 809263 -8.156084 -8.156084 0.00054593262 0.00074007085 0.00089291336 4.8136533e-06 -8.156084 0 Loop time of 14.0784 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15551107041 -8.15608399938 -8.15608399938 Force two-norm initial, final = 0.092437 3.12941e-06 Force max component initial, final = 0.0905059 2.40629e-06 Final line search alpha, max atom move = 1 2.40629e-06 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 94.39 Neigh | 0.035906 | 0.035906 | 0.035906 | 0.0 | 0.26 Comm | 0.16816 | 0.16816 | 0.16816 | 0.0 | 1.19 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.042747 | 0.042747 | 0.042747 | 0.0 | 0.30 Other | | 0.5424 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 809263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809263 -8.1516261 -8.1516261 9.1058073 -1.3364897 0.12376617 28.530146 -8.1516261 0 809300 -8.1520158 -8.1520158 -0.39634667 -0.42337472 -0.34097526 -0.42469002 -8.1520158 0 809400 -8.1520439 -8.1520439 0.13514384 0.12325578 0.12221293 0.15996282 -8.1520439 0 809500 -8.1520441 -8.1520441 0.0036467272 0.018108895 0.018242142 -0.025410855 -8.1520441 0 809600 -8.1520442 -8.1520442 -0.026977645 -0.028123969 -0.027290406 -0.025518559 -8.1520442 0 809700 -8.1520442 -8.1520442 -0.0031366637 -0.0051390744 -0.0053349105 0.0010639938 -8.1520442 0 809800 -8.1520442 -8.1520442 0.0030921464 0.0036459445 0.0036499529 0.0019805418 -8.1520442 0 809900 -8.1520442 -8.1520442 -0.00094945412 -0.00081832063 -0.00079550063 -0.0012345411 -8.1520442 0 809967 -8.1520442 -8.1520442 -3.4890193e-06 -1.4817927e-05 -1.4657474e-05 1.9008344e-05 -8.1520442 0 Loop time of 11.2331 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.151626052 -8.15204419155 -8.15204419155 Force two-norm initial, final = 0.078526 1.10347e-07 Force max component initial, final = 0.0768899 5.12286e-08 Final line search alpha, max atom move = 0.5 2.56143e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.72 | 10.72 | 10.72 | 0.0 | 95.43 Neigh | 0.050201 | 0.050201 | 0.050201 | 0.0 | 0.45 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.93 Output | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.18 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.01 Other | | 0.3361 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 809967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809967 -8.1484598 -8.1484598 7.4708341 -1.3073025 0.16467094 23.555134 -8.1484598 0 810000 -8.1487286 -8.1487286 -1.5310775 -1.2853796 -2.2114648 -1.0963882 -8.1487286 0 810100 -8.1487466 -8.1487466 -0.1036865 -0.18095228 0.22173204 -0.35183925 -8.1487466 0 810200 -8.1487481 -8.1487481 -0.081480937 -0.094119664 0.10022933 -0.25055248 -8.1487481 0 810300 -8.1487486 -8.1487486 -0.035321253 0.099229567 -0.049114373 -0.15607895 -8.1487486 0 810400 -8.1487489 -8.1487489 0.00053898575 -0.0029017819 0.0014351421 0.003083597 -8.1487489 0 810500 -8.1487489 -8.1487489 0.00036316366 0.0016287895 -0.0014237417 0.00088444317 -8.1487489 0 810600 -8.1487489 -8.1487489 0.00011630324 0.00048127569 0.00081770288 -0.00095006886 -8.1487489 0 810673 -8.1487489 -8.1487489 5.0043598e-08 1.3093545e-05 -1.3325362e-05 3.8194758e-07 -8.1487489 0 Loop time of 11.2605 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1484597643 -8.14874893239 -8.14874893239 Force two-norm initial, final = 0.0648604 1.42204e-07 Force max component initial, final = 0.0635112 3.59415e-08 Final line search alpha, max atom move = 0.5 1.79708e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 95.58 Neigh | 0.047466 | 0.047466 | 0.047466 | 0.0 | 0.42 Comm | 0.063588 | 0.063588 | 0.063588 | 0.0 | 0.56 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.01 Other | | 0.3854 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 810673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810673 -8.1459616 -8.1459616 5.9390035 -1.133834 0.17725277 18.773592 -8.1459616 0 810700 -8.1461347 -8.1461347 -0.2173821 0.14740225 -0.88894454 0.089395997 -8.1461347 0 810800 -8.1461481 -8.1461481 -0.056560617 -0.034245098 -0.048851805 -0.086584947 -8.1461481 0 810900 -8.1461482 -8.1461482 0.0044638567 -0.030317001 -0.013613321 0.057321892 -8.1461482 0 811000 -8.1461482 -8.1461482 0.036085214 0.060550619 0.047160389 0.00054463455 -8.1461482 0 811100 -8.1461482 -8.1461482 0.00030987722 0.0004005599 0.00036229183 0.00016677994 -8.1461482 0 811200 -8.1461482 -8.1461482 2.7634205e-07 1.8309022e-07 2.8089234e-07 3.6504359e-07 -8.1461482 0 811300 -8.1461482 -8.1461482 5.3934317e-08 4.2650817e-08 4.4788122e-08 7.4364011e-08 -8.1461482 0 811376 -8.1461482 -8.1461482 2.5858495e-09 -1.2513051e-09 2.731274e-09 6.2775796e-09 -8.1461482 0 Loop time of 11.2081 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1459616476 -8.1461481969 -8.1461481969 Force two-norm initial, final = 0.0517081 2.11109e-11 Force max component initial, final = 0.0506387 1.6933e-11 Final line search alpha, max atom move = 1 1.6933e-11 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 94.24 Neigh | 0.02443 | 0.02443 | 0.02443 | 0.0 | 0.22 Comm | 0.13704 | 0.13704 | 0.13704 | 0.0 | 1.22 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.01 Other | | 0.4829 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 811376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811376 -8.1440857 -8.1440857 4.4327815 -0.9448367 0.16288825 14.080293 -8.1440857 0 811400 -8.1441806 -8.1441806 -0.43125504 -0.60776446 -0.39272882 -0.29327184 -8.1441806 0 811500 -8.1441927 -8.1441927 0.05901579 0.059223206 0.071376189 0.046447975 -8.1441927 0 811600 -8.144193 -8.144193 0.058496674 0.020352409 0.10072482 0.054412794 -8.144193 0 811700 -8.144193 -8.144193 0.0014486003 0.0049963358 -0.0039334037 0.0032828689 -8.144193 0 811800 -8.144193 -8.144193 0.001591159 0.0040594541 -0.001127652 0.0018416751 -8.144193 0 811813 -8.144193 -8.144193 -0.00047966328 -0.0012024391 0.00036857243 -0.00060512318 -8.144193 0 Loop time of 6.96348 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 = -8.14408574627 -8.14419300006 -8.14419300006 Force two-norm initial, final = 0.0388063 4.14163e-06 Force max component initial, final = 0.0379915 3.24527e-06 Final line search alpha, max atom move = 1 3.24527e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6407 | 6.6407 | 6.6407 | 0.0 | 95.36 Neigh | 0.0067918 | 0.0067918 | 0.0067918 | 0.0 | 0.10 Comm | 0.03725 | 0.03725 | 0.03725 | 0.0 | 0.53 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.2776 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 811813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811813 -8.1427838 -8.1427838 3.0239965 -0.70836812 0.13971021 9.6406473 -8.1427838 0 811900 -8.1428348 -8.1428348 0.052259539 -0.013680903 0.16284844 0.0076110786 -8.1428348 0 812000 -8.1428353 -8.1428353 -0.0055913059 -0.0268551 0.043293109 -0.033211926 -8.1428353 0 812100 -8.1428354 -8.1428354 -0.046519386 -0.045834564 0.023919075 -0.11764267 -8.1428354 0 812200 -8.1428355 -8.1428355 -0.0072731232 -0.02420634 0.015318254 -0.012931283 -8.1428355 0 812300 -8.1428355 -8.1428355 -0.00026788796 -0.00068253028 -0.0006178012 0.00049666761 -8.1428355 0 812400 -8.1428355 -8.1428355 -0.00028171507 0.00015347702 -0.00081684561 -0.00018177663 -8.1428355 0 812417 -8.1428355 -8.1428355 0.00010199482 0.0001348428 0.00018074525 -9.6035931e-06 -8.1428355 0 Loop time of 9.56698 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 = -8.14278383305 -8.14283549505 -8.14283549505 Force two-norm initial, final = 0.0265902 6.87612e-07 Force max component initial, final = 0.0260188 4.87883e-07 Final line search alpha, max atom move = 1 4.87883e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3163 | 9.3163 | 9.3163 | 0.0 | 97.38 Neigh | 0.046252 | 0.046252 | 0.046252 | 0.0 | 0.48 Comm | 0.03849 | 0.03849 | 0.03849 | 0.0 | 0.40 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.23 Other | | 0.144 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 812417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812417 -8.1420355 -8.1420355 1.6828314 -0.50849034 0.077189905 5.4797946 -8.1420355 0 812500 -8.1420518 -8.1420518 -0.12976732 -0.015827809 -0.23560563 -0.13786851 -8.1420518 0 812600 -8.1420524 -8.1420524 -0.082112204 -0.10033374 -0.016132802 -0.12987007 -8.1420524 0 812700 -8.1420525 -8.1420525 0.012789719 -0.026095463 0.063404476 0.0010601447 -8.1420525 0 812800 -8.1420525 -8.1420525 0.00028452939 0.0018822003 -1.2598044e-05 -0.0010160141 -8.1420525 0 812900 -8.1420525 -8.1420525 -0.00027369075 -1.1665332e-06 -0.00015594493 -0.0006639608 -8.1420525 0 813000 -8.1420525 -8.1420525 6.7858234e-06 8.021783e-06 9.2684759e-06 3.0672114e-06 -8.1420525 0 813002 -8.1420525 -8.1420525 -8.6851302e-06 -6.4486016e-06 -4.034663e-06 -1.5572126e-05 -8.1420525 0 Loop time of 9.23518 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 = -8.14203550691 -8.14205250663 -8.14205250663 Force two-norm initial, final = 0.0151375 5.06062e-08 Force max component initial, final = 0.0147918 4.20345e-08 Final line search alpha, max atom move = 1 4.20345e-08 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4747 | 8.4747 | 8.4747 | 0.0 | 91.77 Neigh | 0.0039389 | 0.0039389 | 0.0039389 | 0.0 | 0.04 Comm | 0.25787 | 0.25787 | 0.25787 | 0.0 | 2.79 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.01 Other | | 0.4972 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 813002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813002 -8.141833 -8.141833 0.45975941 -0.17702773 0.048305275 1.5080007 -8.141833 0 813100 -8.1418343 -8.1418343 0.0074390183 0.031188105 8.7855767e-05 -0.0089589063 -8.1418343 0 813200 -8.1418343 -8.1418343 -0.003369272 -0.0013736948 -0.002195953 -0.0065381682 -8.1418343 0 813300 -8.1418343 -8.1418343 -0.0029359346 -0.001423547 -0.0077012557 0.00031699885 -8.1418343 0 813371 -8.1418343 -8.1418343 -0.00024776309 -0.00026739729 -0.00024873491 -0.00022715706 -8.1418343 0 Loop time of 5.837 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14183302821 -8.14183434006 -8.14183434006 Force two-norm initial, final = 0.0041777 1.18336e-06 Force max component initial, final = 0.004071 7.21888e-07 Final line search alpha, max atom move = 1 7.21888e-07 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.533 | 5.533 | 5.533 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070572 | 0.070572 | 0.070572 | 0.0 | 1.21 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Other | | 0.2325 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 813371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813371 -8.1421741 -8.1421741 -0.71287471 0.17109289 0.026394085 -2.3361111 -8.1421741 0 813400 -8.1421771 -8.1421771 -0.0047947808 3.4989657e-05 0.030342725 -0.044762057 -8.1421771 0 813500 -8.1421772 -8.1421772 -0.013315184 -0.085455126 -0.0200706 0.065580173 -8.1421772 0 813600 -8.1421772 -8.1421772 0.016627276 0.0307931 0.00048677427 0.018601954 -8.1421772 0 813700 -8.1421772 -8.1421772 0.0082093673 -0.0030864857 0.019764283 0.0079503045 -8.1421772 0 813800 -8.1421773 -8.1421773 -0.0060351349 -0.0038460313 -0.014333465 7.4091798e-05 -8.1421773 0 813843 -8.1421773 -8.1421773 0.00045425317 0.00027569972 0.00014401855 0.00094304125 -8.1421773 0 Loop time of 7.48761 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14217405133 -8.14217725636 -8.14217725636 Force two-norm initial, final = 0.00644317 3.60467e-06 Force max component initial, final = 0.00630674 2.5459e-06 Final line search alpha, max atom move = 1 2.5459e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0771 | 7.0771 | 7.0771 | 0.0 | 94.52 Neigh | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.02 Comm | 0.15984 | 0.15984 | 0.15984 | 0.0 | 2.13 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.2481 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 813843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813843 -8.1430651 -8.1430651 -1.8953915 0.43572738 -0.013374931 -6.1085269 -8.1430651 0 813900 -8.1430857 -8.1430857 0.29697375 0.024720278 0.32972293 0.53647805 -8.1430857 0 814000 -8.1430869 -8.1430869 0.12675129 0.17489702 0.25367606 -0.048319211 -8.1430869 0 814100 -8.1430873 -8.1430873 0.057243835 0.047247752 0.093271806 0.031211947 -8.1430873 0 814200 -8.1430874 -8.1430874 -0.020209473 -0.019149477 -0.018177533 -0.023301409 -8.1430874 0 814300 -8.1430874 -8.1430874 0.012047772 0.022149417 0.01622182 -0.0022279207 -8.1430874 0 814400 -8.1430874 -8.1430874 -0.01388169 -0.011849719 -0.010770481 -0.019024869 -8.1430874 0 814500 -8.1430874 -8.1430874 0.00054519744 0.0028579326 0.00038884274 -0.001611183 -8.1430874 0 814600 -8.1430874 -8.1430874 0.00024242644 1.7215594e-06 -0.00017474972 0.00090030747 -8.1430874 0 814700 -8.1430874 -8.1430874 0.00019962976 0.0001029351 0.000604174 -0.00010821982 -8.1430874 0 814727 -8.1430874 -8.1430874 5.8405908e-05 6.0890896e-05 4.7551791e-05 6.6775037e-05 -8.1430874 0 Loop time of 13.7682 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 = -8.14306511482 -8.14308741668 -8.14308741668 Force two-norm initial, final = 0.0168445 3.1444e-07 Force max component initial, final = 0.0164903 1.80262e-07 Final line search alpha, max atom move = 1 1.80262e-07 Iterations, force evaluations = 884 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 94.57 Neigh | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.02 Comm | 0.19167 | 0.19167 | 0.19167 | 0.0 | 1.39 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.16 Other | | 0.5304 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 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 : 814727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814727 -8.1445174 -8.1445174 -3.0977042 0.60897508 -0.064771784 -9.8373158 -8.1445174 0 814800 -8.144575 -8.144575 -0.58456108 -0.87573311 -0.80451696 -0.073433165 -8.144575 0 814900 -8.1445763 -8.1445763 0.076198119 0.24822554 -0.02348878 0.0038575999 -8.1445763 0 815000 -8.1445764 -8.1445764 -0.026596264 -0.0033968139 -0.066863571 -0.0095284063 -8.1445764 0 815100 -8.1445764 -8.1445764 -0.0045420588 -0.011043322 -0.0033258971 0.00074304304 -8.1445764 0 815200 -8.1445764 -8.1445764 -0.010418247 -0.012230333 -0.016567819 -0.0024565867 -8.1445764 0 815300 -8.1445764 -8.1445764 -0.0024736088 -0.0025770143 -0.0034937608 -0.0013500513 -8.1445764 0 815400 -8.1445764 -8.1445764 -0.0042101431 -0.0095310703 -0.0031117884 1.2429335e-05 -8.1445764 0 815500 -8.1445764 -8.1445764 -0.0010360637 -0.0011517283 -0.0059397828 0.0039833201 -8.1445764 0 815600 -8.1445764 -8.1445764 0.0001603358 0.001265446 0.0007625373 -0.0015469759 -8.1445764 0 815700 -8.1445764 -8.1445764 1.8130803e-05 -0.0001496681 2.8722784e-05 0.00017533773 -8.1445764 0 815773 -8.1445764 -8.1445764 -7.360313e-05 -7.7989193e-05 -1.6517949e-05 -0.00012630225 -8.1445764 0 Loop time of 16.5386 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14451736618 -8.14457638767 -8.14457638767 Force two-norm initial, final = 0.0271106 4.09476e-07 Force max component initial, final = 0.0265533 3.40918e-07 Final line search alpha, max atom move = 1 3.40918e-07 Iterations, force evaluations = 1046 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.222 | 15.222 | 15.222 | 0.0 | 92.04 Neigh | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.02 Comm | 0.23054 | 0.23054 | 0.23054 | 0.0 | 1.39 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.022625 | 0.022625 | 0.022625 | 0.0 | 0.14 Other | | 1.059 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 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 : 815773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815773 -8.1465572 -8.1465572 -4.240096 0.85134858 -0.073596524 -13.49804 -8.1465572 0 815800 -8.1466621 -8.1466621 2.3057697 1.3370047 3.602311 1.9779935 -8.1466621 0 815900 -8.1466704 -8.1466704 0.014838388 0.097149499 -0.019545105 -0.03308923 -8.1466704 0 816000 -8.1466704 -8.1466704 -0.0048559568 -0.010516373 0.0054677452 -0.0095192421 -8.1466704 0 816100 -8.1466705 -8.1466705 0.00038231071 0.00056277556 0.00038930513 0.00019485144 -8.1466705 0 816200 -8.1466705 -8.1466705 0.00043220436 0.00058616488 0.00055892922 0.00015151897 -8.1466705 0 816211 -8.1466705 -8.1466705 -0.0007367969 -0.00057839112 -0.00041944176 -0.0012125578 -8.1466705 0 Loop time of 6.93635 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 = -8.14655718033 -8.14667045284 -8.14667045284 Force two-norm initial, final = 0.0372006 3.81613e-06 Force max component initial, final = 0.0364277 3.27234e-06 Final line search alpha, max atom move = 1 3.27234e-06 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5301 | 6.5301 | 6.5301 | 0.0 | 94.14 Neigh | 0.0054612 | 0.0054612 | 0.0054612 | 0.0 | 0.08 Comm | 0.0777 | 0.0777 | 0.0777 | 0.0 | 1.12 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.041728 | 0.041728 | 0.041728 | 0.0 | 0.60 Other | | 0.2813 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 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 : 816211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816211 -8.1492233 -8.1492233 -5.4806581 0.97617261 -0.12300184 -17.295145 -8.1492233 0 816300 -8.1494112 -8.1494112 0.096879971 0.077499448 0.11744569 0.095694777 -8.1494112 0 816400 -8.1494117 -8.1494117 0.0011268299 0.012420743 0.017665847 -0.0267061 -8.1494117 0 816500 -8.1494117 -8.1494117 -0.0037442064 -0.0036832556 0.00020444789 -0.0077538114 -8.1494117 0 816600 -8.1494117 -8.1494117 -0.0012941448 0.00027598445 0.0021482773 -0.006306696 -8.1494117 0 816700 -8.1494117 -8.1494117 -0.0033375548 -0.0039036989 -0.0050433844 -0.0010655811 -8.1494117 0 816800 -8.1494117 -8.1494117 0.00032583241 7.1284301e-05 -0.00010611722 0.0010123301 -8.1494117 0 816812 -8.1494117 -8.1494117 0.00025805323 0.00018911014 0.0002492352 0.00033581435 -8.1494117 0 Loop time of 9.54314 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 = -8.14922325538 -8.14941171353 -8.14941171353 Force two-norm initial, final = 0.0476348 1.25461e-06 Force max component initial, final = 0.046663 9.0603e-07 Final line search alpha, max atom move = 1 9.0603e-07 Iterations, force evaluations = 601 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9568 | 8.9568 | 8.9568 | 0.0 | 93.86 Neigh | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.27 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 1.48 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.01 Other | | 0.4181 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 816812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816812 -8.1525702 -8.1525702 -6.6910484 1.0460485 -0.12755391 -20.99164 -8.1525702 0 816900 -8.1528403 -8.1528403 0.32506263 0.28281179 -0.34983197 1.0422081 -8.1528403 0 817000 -8.1528491 -8.1528491 0.18595481 0.056478904 0.20015341 0.30123211 -8.1528491 0 817100 -8.1528523 -8.1528523 0.15806157 0.079542125 0.22294216 0.17170041 -8.1528523 0 817200 -8.1528529 -8.1528529 -0.006254004 -0.01771723 0.011316244 -0.012361026 -8.1528529 0 817300 -8.1528529 -8.1528529 0.005411922 0.0094440419 0.0013235325 0.0054681916 -8.1528529 0 817400 -8.1528529 -8.1528529 -0.00080562371 -0.0018582807 0.0027617419 -0.0033203323 -8.1528529 0 817443 -8.1528529 -8.1528529 -0.00036390058 -0.00064652991 -0.00027372654 -0.00017144529 -8.1528529 0 Loop time of 10.0319 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15257022165 -8.15285289909 -8.15285289909 Force two-norm initial, final = 0.0577921 2.14875e-06 Force max component initial, final = 0.0566174 1.74302e-06 Final line search alpha, max atom move = 1 1.74302e-06 Iterations, force evaluations = 631 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5401 | 9.5401 | 9.5401 | 0.0 | 95.10 Neigh | 0.13596 | 0.13596 | 0.13596 | 0.0 | 1.36 Comm | 0.044044 | 0.044044 | 0.044044 | 0.0 | 0.44 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.3103 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 817443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817443 -8.1566473 -8.1566473 -7.897868 1.0046478 -0.091911851 -24.60634 -8.1566473 0 817500 -8.157026 -8.157026 -0.076667955 -0.54325173 -0.19858486 0.51183273 -8.157026 0 817600 -8.1570384 -8.1570384 -0.028092623 -0.1577918 -0.03905748 0.11257141 -8.1570384 0 817700 -8.1570431 -8.1570431 -0.039462526 -0.028900983 -0.098358661 0.0088720669 -8.1570431 0 817800 -8.1570436 -8.1570436 0.0001602272 0.0019758132 0.00080051075 -0.0022956423 -8.1570436 0 817900 -8.1570436 -8.1570436 0.0063304139 0.0064173254 0.0055165097 0.0070574068 -8.1570436 0 818000 -8.1570436 -8.1570436 0.0021679864 -0.0076401493 0.0012491754 0.012894933 -8.1570436 0 818100 -8.1570436 -8.1570436 -0.0017445433 -0.004764252 -0.0021575578 0.0016881798 -8.1570436 0 818200 -8.1570436 -8.1570436 0.00015679912 -6.2460285e-06 0.000331475 0.00014516838 -8.1570436 0 818300 -8.1570436 -8.1570436 0.00016882705 0.00021902496 0.00015816632 0.00012928988 -8.1570436 0 818368 -8.1570436 -8.1570436 -4.3576892e-05 -6.2400989e-05 -2.2585775e-05 -4.5743912e-05 -8.1570436 0 Loop time of 14.7004 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 = -8.15664725177 -8.15704359641 -8.15704359641 Force two-norm initial, final = 0.0677164 2.24104e-07 Force max component initial, final = 0.0663398 1.68148e-07 Final line search alpha, max atom move = 1 1.68148e-07 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.689 | 13.689 | 13.689 | 0.0 | 93.12 Neigh | 0.085395 | 0.085395 | 0.085395 | 0.0 | 0.58 Comm | 0.25467 | 0.25467 | 0.25467 | 0.0 | 1.73 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.022436 | 0.022436 | 0.022436 | 0.0 | 0.15 Other | | 0.6487 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 818368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818368 -8.161498 -8.161498 -9.1079325 0.79822596 -0.011541194 -28.110482 -8.161498 0 818400 -8.1619866 -8.1619866 -0.8587891 -0.71537546 -0.99435073 -0.8666411 -8.1619866 0 818500 -8.1620247 -8.1620247 -0.171947 0.10256803 -0.43636234 -0.18204669 -8.1620247 0 818600 -8.1620258 -8.1620258 0.16970111 0.24280439 0.12150917 0.14478976 -8.1620258 0 818700 -8.1620259 -8.1620259 -0.0065662752 -0.037070706 0.04232095 -0.02494907 -8.1620259 0 818800 -8.162026 -8.162026 0.081861662 0.046628342 0.096591936 0.10236471 -8.162026 0 818900 -8.162026 -8.162026 0.0087740729 0.016115791 0.011993719 -0.0017872919 -8.162026 0 819000 -8.162026 -8.162026 -0.00027963433 0.009290784 7.4877413e-05 -0.010204564 -8.162026 0 819100 -8.162026 -8.162026 0.00027157868 0.00041343361 0.00039628426 5.0181744e-06 -8.162026 0 819200 -8.162026 -8.162026 -7.0349078e-05 -8.853828e-05 -4.8727926e-05 -7.3781027e-05 -8.162026 0 819225 -8.162026 -8.162026 -0.00040731714 -0.00069524159 -0.00015686639 -0.00036984345 -8.162026 0 Loop time of 13.6607 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 = -8.16149795028 -8.16202600823 -8.16202600823 Force two-norm initial, final = 0.0773279 2.18028e-06 Force max component initial, final = 0.0757513 1.87239e-06 Final line search alpha, max atom move = 1 1.87239e-06 Iterations, force evaluations = 857 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.604 | 12.604 | 12.604 | 0.0 | 92.26 Neigh | 0.11642 | 0.11642 | 0.11642 | 0.0 | 0.85 Comm | 0.2239 | 0.2239 | 0.2239 | 0.0 | 1.64 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.16 Other | | 0.694 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 819225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819225 -8.1671462 -8.1671462 -10.282339 0.37271626 0.14211587 -31.361849 -8.1671462 0 819300 -8.1677977 -8.1677977 -0.10791477 -0.50899483 0.89079348 -0.70554296 -8.1677977 0 819400 -8.1678152 -8.1678152 -0.21619391 0.09446998 -0.25512148 -0.48793022 -8.1678152 0 819500 -8.1678165 -8.1678165 -0.17473033 -0.25287137 -0.3359133 0.064593663 -8.1678165 0 819600 -8.1678172 -8.1678172 0.069343122 0.042028992 0.022217052 0.14378332 -8.1678172 0 819700 -8.1678173 -8.1678173 -0.014448714 0.03517497 -0.022228382 -0.05629273 -8.1678173 0 819800 -8.1678173 -8.1678173 0.0028413031 -0.043634165 0.021600227 0.030557847 -8.1678173 0 819900 -8.1678174 -8.1678174 0.0061486958 0.033209124 0.0072864109 -0.022049448 -8.1678174 0 820000 -8.1678174 -8.1678174 0.0023133302 0.0038356647 0.0021084084 0.0009959177 -8.1678174 0 820100 -8.1678174 -8.1678174 0.00055666803 0.00038577674 3.164896e-05 0.0012525784 -8.1678174 0 820142 -8.1678174 -8.1678174 -2.1738044e-05 -4.3487061e-05 -2.1276516e-05 -4.5055502e-07 -8.1678174 0 Loop time of 14.6471 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16714622928 -8.16781736981 -8.16781736981 Force two-norm initial, final = 0.0862476 1.88083e-07 Force max component initial, final = 0.0844677 1.17046e-07 Final line search alpha, max atom move = 0.5 5.85229e-08 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.893 | 13.893 | 13.893 | 0.0 | 94.85 Neigh | 0.13139 | 0.13139 | 0.13139 | 0.0 | 0.90 Comm | 0.19371 | 0.19371 | 0.19371 | 0.0 | 1.32 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.01 Other | | 0.4271 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 820142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820142 -8.1735676 -8.1735676 -11.346784 -0.35247942 0.41672089 -34.104592 -8.1735676 0 820200 -8.1743544 -8.1743544 0.09997126 0.19735329 -0.048778173 0.15133867 -8.1743544 0 820300 -8.1743751 -8.1743751 -0.034865613 -0.00112521 -0.084862918 -0.018608711 -8.1743751 0 820400 -8.1743766 -8.1743766 -0.091253924 0.19660949 -0.23466636 -0.2357049 -8.1743766 0 820500 -8.1743774 -8.1743774 -0.018595753 -0.095200588 0.47697351 -0.43756018 -8.1743774 0 820600 -8.1743782 -8.1743782 -0.022894539 -0.067996386 -0.006085843 0.005398613 -8.1743782 0 820700 -8.1743782 -8.1743782 0.0061734073 0.0026263939 0.0067384844 0.0091553435 -8.1743782 0 820800 -8.1743782 -8.1743782 -0.0055311248 -0.0062798218 -0.013045923 0.0027323704 -8.1743782 0 820900 -8.1743782 -8.1743782 -0.00082789992 0.0006417336 -0.00057908608 -0.0025463473 -8.1743782 0 820931 -8.1743782 -8.1743782 -0.00029350453 -0.00014378568 -0.00030811579 -0.00042861213 -8.1743782 0 Loop time of 12.6842 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17356762576 -8.17437819663 -8.17437819663 Force two-norm initial, final = 0.0938006 1.77684e-06 Force max component initial, final = 0.0918005 1.15375e-06 Final line search alpha, max atom move = 1 1.15375e-06 Iterations, force evaluations = 789 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.89 | 11.89 | 11.89 | 0.0 | 93.74 Neigh | 0.074387 | 0.074387 | 0.074387 | 0.0 | 0.59 Comm | 0.23403 | 0.23403 | 0.23403 | 0.0 | 1.85 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.16 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.01 Other | | 0.4631 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 26 Dangerous builds = 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 : 820931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820931 -8.1806407 -8.1806407 -12.179001 -1.5099116 0.88911916 -35.91621 -8.1806407 0 821000 -8.1815381 -8.1815381 -0.48984703 0.10449142 -0.96781329 -0.60621921 -8.1815381 0 821100 -8.1815562 -8.1815562 0.036105558 0.25016108 -0.044496137 -0.097348264 -8.1815562 0 821200 -8.1815575 -8.1815575 0.093910281 0.15239626 -0.17073593 0.30007051 -8.1815575 0 821300 -8.1815584 -8.1815584 -0.045365021 0.029514416 -0.040273023 -0.12533646 -8.1815584 0 821400 -8.1815587 -8.1815587 -0.00047759383 0.0042979202 0.001240366 -0.0069710677 -8.1815587 0 821500 -8.1815587 -8.1815587 0.0011994216 -0.0011036211 0.012852724 -0.0081508382 -8.1815587 0 821582 -8.1815587 -8.1815587 -3.4415207e-05 0.00021359361 8.9226935e-05 -0.00040606617 -8.1815587 0 Loop time of 10.5183 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18064071934 -8.18155868287 -8.18155868287 Force two-norm initial, final = 0.0988955 1.54303e-06 Force max component initial, final = 0.0966159 1.0924e-06 Final line search alpha, max atom move = 1 1.0924e-06 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.912 | 9.912 | 9.912 | 0.0 | 94.24 Neigh | 0.13864 | 0.13864 | 0.13864 | 0.0 | 1.32 Comm | 0.082805 | 0.082805 | 0.082805 | 0.0 | 0.79 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.01 Other | | 0.3832 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14835 ave 14835 max 14835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14835 Ave neighs/atom = 127.888 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 : 821582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821582 -8.1880813 -8.1880813 -12.455215 -2.9206856 1.6588696 -36.103828 -8.1880813 0 821600 -8.1888858 -8.1888858 0.92434841 -0.01782949 0.84987365 1.9410011 -8.1888858 0 821700 -8.1890258 -8.1890258 -0.019760752 -0.015919924 -0.021273001 -0.022089331 -8.1890258 0 821800 -8.1890262 -8.1890262 -0.011575836 -0.032589742 -0.021638016 0.019500251 -8.1890262 0 821900 -8.1890262 -8.1890262 -0.0014411314 -0.0014273721 -0.0018957587 -0.0010002636 -8.1890262 0 822000 -8.1890262 -8.1890262 -0.00072244365 -0.00097569215 -0.00024216113 -0.00094947768 -8.1890262 0 822073 -8.1890262 -8.1890262 -0.00013548712 -0.00013188839 -0.0001140309 -0.00016054207 -8.1890262 0 Loop time of 7.94842 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18808134137 -8.18902624389 -8.18902624389 Force two-norm initial, final = 0.0997281 7.08807e-07 Force max component initial, final = 0.0970574 4.31623e-07 Final line search alpha, max atom move = 1 4.31623e-07 Iterations, force evaluations = 491 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4844 | 7.4844 | 7.4844 | 0.0 | 94.16 Neigh | 0.11043 | 0.11043 | 0.11043 | 0.0 | 1.39 Comm | 0.040284 | 0.040284 | 0.040284 | 0.0 | 0.51 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.01 Other | | 0.312 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822073 -8.1953579 -8.1953579 -11.883769 -4.652277 2.8252612 -33.824292 -8.1953579 0 822100 -8.1961098 -8.1961098 0.35816611 0.35394863 0.27426939 0.44628031 -8.1961098 0 822200 -8.1961956 -8.1961956 -0.18266506 -0.19545403 -0.12593405 -0.22660709 -8.1961956 0 822300 -8.1961965 -8.1961965 0.013722962 -0.0079865656 0.055231258 -0.0060758082 -8.1961965 0 822400 -8.1961965 -8.1961965 0.004804852 0.0037133848 0.0045989326 0.0061022386 -8.1961965 0 822500 -8.1961965 -8.1961965 0.0027519183 0.0030276796 0.0026919992 0.0025360761 -8.1961965 0 822600 -8.1961965 -8.1961965 0.0017493955 0.0017918692 0.0019282508 0.0015280665 -8.1961965 0 822700 -8.1961965 -8.1961965 0.00027365755 0.00029465567 0.0002783357 0.00024798126 -8.1961965 0 822784 -8.1961965 -8.1961965 -1.5199028e-07 6.7161551e-05 -6.9972165e-05 2.3546426e-06 -8.1961965 0 Loop time of 11.4755 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19535793859 -8.1961965323 -8.1961965323 Force two-norm initial, final = 0.0942146 2.80292e-07 Force max component initial, final = 0.0908717 1.87872e-07 Final line search alpha, max atom move = 0.5 9.3936e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.637 | 10.637 | 10.637 | 0.0 | 92.69 Neigh | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.88 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 1.24 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.16 Other | | 0.5777 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 822784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822784 -8.2016603 -8.2016603 -10.083986 -6.4966666 4.4578204 -28.213111 -8.2016603 0 822800 -8.2021588 -8.2021588 -5.1033168 -6.7742051 -6.0500048 -2.4857406 -8.2021588 0 822900 -8.2022421 -8.2022421 -0.43578018 -0.71119605 -0.45784189 -0.1383026 -8.2022421 0 823000 -8.2022447 -8.2022447 -0.095472171 -0.12478189 -0.099423101 -0.06221152 -8.2022447 0 823100 -8.2022448 -8.2022448 0.0034875678 -0.0072399492 0.0072992382 0.010403414 -8.2022448 0 823200 -8.2022448 -8.2022448 -0.00099075672 -0.0018476513 -0.0005091869 -0.0006154319 -8.2022448 0 823280 -8.2022448 -8.2022448 7.099525e-05 -2.9070454e-05 -0.00026660529 0.00050866149 -8.2022448 0 Loop time of 7.96825 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 = -8.2016603301 -8.20224476779 -8.20224476779 Force two-norm initial, final = 0.0804908 1.63309e-06 Force max component initial, final = 0.0757539 1.36596e-06 Final line search alpha, max atom move = 1 1.36596e-06 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3772 | 7.3772 | 7.3772 | 0.0 | 92.58 Neigh | 0.095999 | 0.095999 | 0.095999 | 0.0 | 1.20 Comm | 0.096699 | 0.096699 | 0.096699 | 0.0 | 1.21 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.3972 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 823280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823280 -8.206056 -8.206056 -6.8990899 -8.0519426 6.4403246 -19.085652 -8.206056 0 823300 -8.2062924 -8.2062924 -2.8185758 -7.8950459 -1.1413209 0.58063928 -8.2062924 0 823400 -8.2063141 -8.2063141 0.20906437 0.57401566 0.095613552 -0.042436105 -8.2063141 0 823500 -8.2063201 -8.2063201 -0.011706153 -0.30925129 0.45093417 -0.17680134 -8.2063201 0 823600 -8.2063218 -8.2063218 -0.052571483 0.038736746 -0.18743486 -0.0090163313 -8.2063218 0 823700 -8.2063228 -8.2063228 0.012176518 0.054039641 0.051505036 -0.069015124 -8.2063228 0 823800 -8.206323 -8.206323 0.050769864 0.063725843 0.061665871 0.026917877 -8.206323 0 823900 -8.2063231 -8.2063231 0.031711173 0.025371174 0.026807898 0.042954448 -8.2063231 0 824000 -8.2063231 -8.2063231 -0.00046019557 -0.0018754529 0.0020105812 -0.001515715 -8.2063231 0 824100 -8.2063231 -8.2063231 0.00019778422 0.00014846993 0.00021121142 0.00023367131 -8.2063231 0 824200 -8.2063231 -8.2063231 2.507181e-06 -9.879066e-06 9.1008184e-06 8.2997906e-06 -8.2063231 0 824268 -8.2063231 -8.2063231 5.3039915e-07 -1.4243523e-06 1.2217721e-06 1.7937776e-06 -8.2063231 0 Loop time of 15.849 on 1 procs for 988 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20605604144 -8.20632312479 -8.20632312479 Force two-norm initial, final = 0.0594008 8.3938e-09 Force max component initial, final = 0.0512232 4.81473e-09 Final line search alpha, max atom move = 1 4.81473e-09 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 94.13 Neigh | 0.05137 | 0.05137 | 0.05137 | 0.0 | 0.32 Comm | 0.26525 | 0.26525 | 0.26525 | 0.0 | 1.67 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0021307 | 0.0021307 | 0.0021307 | 0.0 | 0.01 Other | | 0.6111 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 824268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824268 -8.2079304 -8.2079304 -3.0016353 -9.2988842 8.3264311 -8.0324529 -8.2079304 0 824300 -8.2079775 -8.2079775 0.21479027 0.29825792 0.070927613 0.27518529 -8.2079775 0 824400 -8.2079798 -8.2079798 0.056850624 0.0971776 0.015412343 0.05796193 -8.2079798 0 824500 -8.2079805 -8.2079805 0.048339817 0.047038128 0.059712781 0.03826854 -8.2079805 0 824600 -8.2079809 -8.2079809 0.059140253 0.18359177 -0.042738348 0.036567335 -8.2079809 0 824700 -8.2079813 -8.2079813 0.0050147625 -0.0035892779 0.0066194409 0.012014124 -8.2079813 0 824800 -8.2079813 -8.2079813 0.0018541247 0.0035528279 0.0031759156 -0.0011663694 -8.2079813 0 824900 -8.2079813 -8.2079813 -0.0040843564 -0.0091505499 -0.0010652782 -0.002037241 -8.2079813 0 825000 -8.2079813 -8.2079813 -0.00062672398 -0.0031115936 0.0010481285 0.00018329312 -8.2079813 0 825100 -8.2079813 -8.2079813 0.00010908965 0.00013171579 8.4850932e-05 0.00011070223 -8.2079813 0 825200 -8.2079813 -8.2079813 -1.2507663e-05 -4.6929428e-06 -2.0642904e-05 -1.2187143e-05 -8.2079813 0 825300 -8.2079813 -8.2079813 7.8752847e-06 1.2202755e-05 1.1771884e-05 -3.4878461e-07 -8.2079813 0 825306 -8.2079813 -8.2079813 -7.0557029e-05 -8.7961285e-05 -5.9301139e-05 -6.4408662e-05 -8.2079813 0 Loop time of 16.6157 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20793044444 -8.2079812712 -8.2079812712 Force two-norm initial, final = 0.0401334 3.3349e-07 Force max component initial, final = 0.0249498 2.36037e-07 Final line search alpha, max atom move = 1 2.36037e-07 Iterations, force evaluations = 1038 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.639 | 15.639 | 15.639 | 0.0 | 94.12 Neigh | 0.0039451 | 0.0039451 | 0.0039451 | 0.0 | 0.02 Comm | 0.23447 | 0.23447 | 0.23447 | 0.0 | 1.41 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 0.01 Other | | 0.7356 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 825306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825306 -8.2074046 -8.2074046 1.0876054 -9.2128939 9.6183189 2.8573911 -8.2074046 0 825400 -8.2074169 -8.2074169 -0.023041307 -0.02938953 -0.024701163 -0.01503323 -8.2074169 0 825500 -8.2074169 -8.2074169 -0.006721268 0.0071859987 -0.02120096 -0.0061488429 -8.2074169 0 825600 -8.2074169 -8.2074169 -0.0023237307 -0.0097493893 -0.0012839145 0.0040621118 -8.2074169 0 825700 -8.2074169 -8.2074169 -0.0010066721 -0.0022055287 -0.0028426399 0.0020281522 -8.2074169 0 825800 -8.2074169 -8.2074169 0.0014092028 0.0025206923 0.0027514192 -0.001044503 -8.2074169 0 825900 -8.2074169 -8.2074169 -1.8641939e-05 -3.3144419e-05 -3.3110837e-05 1.032944e-05 -8.2074169 0 825931 -8.2074169 -8.2074169 8.9671748e-05 -3.8173379e-05 -5.5696933e-06 0.00031275831 -8.2074169 0 Loop time of 10.0006 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 = -8.20740458978 -8.20741688877 -8.20741688877 Force two-norm initial, final = 0.0365873 8.64622e-07 Force max component initial, final = 0.0258038 8.3905e-07 Final line search alpha, max atom move = 1 8.3905e-07 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4302 | 9.4302 | 9.4302 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 1.33 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.038121 | 0.038121 | 0.038121 | 0.0 | 0.38 Other | | 0.3993 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 825931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825931 -8.2052316 -8.2052316 4.1173621 -8.3356376 9.8811961 10.806528 -8.2052316 0 826000 -8.2053077 -8.2053077 -0.67455674 0.44990577 -1.1278633 -1.3457127 -8.2053077 0 826100 -8.2053116 -8.2053116 -0.041371788 0.18201168 -0.18978434 -0.1163427 -8.2053116 0 826200 -8.205312 -8.205312 0.016313421 0.028491124 -0.0045669949 0.025016133 -8.205312 0 826300 -8.205312 -8.205312 0.0048870368 -0.010212844 -0.018850778 0.043724733 -8.205312 0 826400 -8.205312 -8.205312 0.0033627316 -0.001580957 1.7619211e-05 0.011651533 -8.205312 0 826500 -8.205312 -8.205312 0.0005394858 -5.8823576e-05 0.00025140456 0.0014258764 -8.205312 0 826600 -8.205312 -8.205312 0.00013205937 0.00010451724 2.4243835e-05 0.00026741704 -8.205312 0 826635 -8.205312 -8.205312 -2.6915827e-06 -3.6428038e-06 -3.4782541e-06 -9.5369018e-07 -8.205312 0 Loop time of 11.3154 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20523160258 -8.20531203016 -8.20531203016 Force two-norm initial, final = 0.0456987 1.85483e-08 Force max component initial, final = 0.0289927 9.77726e-09 Final line search alpha, max atom move = 0.5 4.88863e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 93.98 Neigh | 0.04483 | 0.04483 | 0.04483 | 0.0 | 0.40 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 1.38 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.19 Other | | 0.4574 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 826635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826635 -8.2023121 -8.2023121 5.5493454 -7.1908955 9.0998617 14.73907 -8.2023121 0 826700 -8.2024506 -8.2024506 -0.28898347 0.94688557 -0.44185979 -1.3719762 -8.2024506 0 826800 -8.2024529 -8.2024529 0.00635341 -0.0047380578 -0.026527763 0.05032605 -8.2024529 0 826900 -8.2024529 -8.2024529 -0.0032713741 0.0053657713 -0.0057329139 -0.0094469797 -8.2024529 0 827000 -8.2024529 -8.2024529 2.9638712e-05 3.0041608e-05 -3.3035968e-05 9.1910497e-05 -8.2024529 0 827005 -8.2024529 -8.2024529 -3.9376877e-05 -4.17328e-06 -3.0623406e-05 -8.3333946e-05 -8.2024529 0 Loop time of 5.92648 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 = -8.20231208692 -8.20245289373 -8.20245289373 Force two-norm initial, final = 0.0511531 2.90185e-07 Force max component initial, final = 0.0395492 2.23596e-07 Final line search alpha, max atom move = 1 2.23596e-07 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4174 | 5.4174 | 5.4174 | 0.0 | 91.41 Neigh | 0.069473 | 0.069473 | 0.069473 | 0.0 | 1.17 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 2.51 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.01 Other | | 0.2898 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827005 -8.1993241 -8.1993241 5.8549606 -5.7844549 7.829154 15.520182 -8.1993241 0 827100 -8.1994752 -8.1994752 -0.27088189 -0.36941007 -0.19668969 -0.24654591 -8.1994752 0 827200 -8.1994759 -8.1994759 0.0029078379 0.01620064 0.0040960425 -0.011573169 -8.1994759 0 827300 -8.199476 -8.199476 0.0036461271 0.0018430294 0.0026032271 0.0064921248 -8.199476 0 827400 -8.199476 -8.199476 -0.00075238181 0.00068328523 -0.00093884548 -0.0020015852 -8.199476 0 827500 -8.199476 -8.199476 3.081469e-05 5.9627909e-05 6.1465565e-05 -2.8649403e-05 -8.199476 0 827600 -8.199476 -8.199476 5.3510993e-07 4.6707982e-08 3.7531582e-07 1.183306e-06 -8.199476 0 827688 -8.199476 -8.199476 3.2647222e-10 3.4664782e-10 3.7461731e-10 2.5815154e-10 -8.199476 0 Loop time of 10.917 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19932411007 -8.1994759744 -8.1994759744 Force two-norm initial, final = 0.0500934 1.86127e-12 Force max component initial, final = 0.0416537 1.00554e-12 Final line search alpha, max atom move = 1 1.00554e-12 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.118 | 10.118 | 10.118 | 0.0 | 92.68 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 0.24 Comm | 0.18925 | 0.18925 | 0.18925 | 0.0 | 1.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.042163 | 0.042163 | 0.042163 | 0.0 | 0.39 Other | | 0.5414 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 827688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827688 -8.1966851 -8.1966851 5.2605071 -4.4231748 6.2230447 13.981651 -8.1966851 0 827700 -8.1967834 -8.1967834 -0.92066471 -0.26893358 -2.1148652 -0.37819538 -8.1967834 0 827800 -8.1968071 -8.1968071 -0.037976047 -0.097995811 0.25992872 -0.27586105 -8.1968071 0 827900 -8.1968072 -8.1968072 0.003855385 0.0041508399 0.0042438293 0.0031714858 -8.1968072 0 828000 -8.1968072 -8.1968072 -0.00011771287 -0.0006880673 0.00029848998 3.6438718e-05 -8.1968072 0 828100 -8.1968072 -8.1968072 -0.00094486342 0.00021395645 -0.0017296364 -0.0013189103 -8.1968072 0 828139 -8.1968072 -8.1968072 -0.00067943143 -0.0011081425 6.1627986e-05 -0.00099177975 -8.1968072 0 Loop time of 7.19891 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19668505849 -8.19680724386 -8.19680724386 Force two-norm initial, final = 0.0436162 4.04555e-06 Force max component initial, final = 0.0375328 2.97564e-06 Final line search alpha, max atom move = 1 2.97564e-06 Iterations, force evaluations = 451 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6596 | 6.6596 | 6.6596 | 0.0 | 92.51 Neigh | 0.046191 | 0.046191 | 0.046191 | 0.0 | 0.64 Comm | 0.13151 | 0.13151 | 0.13151 | 0.0 | 1.83 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.30 Other | | 0.3401 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 828139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828139 -8.1946195 -8.1946195 4.1457327 -3.1602477 4.5505555 11.04689 -8.1946195 0 828200 -8.1946934 -8.1946934 -0.097725788 0.14424718 0.32386098 -0.76128552 -8.1946934 0 828300 -8.1946961 -8.1946961 0.044139057 0.027552688 0.023812175 0.081052309 -8.1946961 0 828400 -8.1946962 -8.1946962 -0.061013138 -0.065601687 -0.057698681 -0.059739047 -8.1946962 0 828500 -8.1946962 -8.1946962 0.00053563022 0.001150351 -5.29751e-05 0.00050951474 -8.1946962 0 828600 -8.1946962 -8.1946962 0.013162534 0.01159258 0.01438972 0.013505301 -8.1946962 0 828696 -8.1946962 -8.1946962 -0.00024651431 0.00044352242 -0.00031528324 -0.00086778212 -8.1946962 0 Loop time of 8.85576 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 = -8.19461954475 -8.1946961935 -8.1946961935 Force two-norm initial, final = 0.0338636 2.97675e-06 Force max component initial, final = 0.0296606 2.3299e-06 Final line search alpha, max atom move = 1 2.3299e-06 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3803 | 8.3803 | 8.3803 | 0.0 | 94.63 Neigh | 0.024446 | 0.024446 | 0.024446 | 0.0 | 0.28 Comm | 0.077652 | 0.077652 | 0.077652 | 0.0 | 0.88 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.01 Other | | 0.3719 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 828696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828696 -8.1932426 -8.1932426 2.7774618 -1.9924175 2.9135953 7.4112076 -8.1932426 0 828700 -8.1932469 -8.1932469 -2.9498459 -5.8041957 -5.1038761 2.0585341 -8.1932469 0 828800 -8.193277 -8.193277 -0.10892694 0.066039488 -0.078394533 -0.31442576 -8.193277 0 828900 -8.1932774 -8.1932774 0.018431734 0.041729521 0.021277297 -0.0077116165 -8.1932774 0 829000 -8.1932775 -8.1932775 0.024644007 0.033450912 -0.00088489084 0.041365999 -8.1932775 0 829100 -8.1932775 -8.1932775 0.0017561045 0.0038140884 0.0034650798 -0.0020108546 -8.1932775 0 829200 -8.1932775 -8.1932775 -0.0014685412 -0.0043040199 -0.0015451235 0.0014435198 -8.1932775 0 829300 -8.1932775 -8.1932775 -4.0964533e-05 -4.4656939e-05 1.4843133e-05 -9.3079795e-05 -8.1932775 0 829400 -8.1932775 -8.1932775 5.0155954e-06 -9.6847505e-06 4.6688452e-05 -2.1956915e-05 -8.1932775 0 829402 -8.1932775 -8.1932775 -3.8456825e-09 3.0426229e-08 -7.8705103e-08 3.6741827e-08 -8.1932775 0 Loop time of 11.1668 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19324257866 -8.19327750331 -8.19327750331 Force two-norm initial, final = 0.0225051 1.52099e-08 Force max component initial, final = 0.0199022 3.54665e-09 Final line search alpha, max atom move = 0.5 1.77332e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 94.58 Neigh | 0.018941 | 0.018941 | 0.018941 | 0.0 | 0.17 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 1.32 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.4365 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 829402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829402 -8.1926095 -8.1926095 1.2865155 -0.9065218 1.3213176 3.4447506 -8.1926095 0 829500 -8.1926172 -8.1926172 0.026483306 0.028156716 0.041112885 0.010180315 -8.1926172 0 829600 -8.1926173 -8.1926173 0.0010442667 -0.014820304 0.021340239 -0.0033871351 -8.1926173 0 829700 -8.1926173 -8.1926173 -0.0081637965 -0.016934271 -0.00072467392 -0.0068324447 -8.1926173 0 829800 -8.1926173 -8.1926173 0.00031274526 0.00065591443 -4.9608334e-05 0.00033192968 -8.1926173 0 829869 -8.1926173 -8.1926173 -2.7850264e-05 -4.7154295e-05 -7.9239872e-05 4.2843374e-05 -8.1926173 0 Loop time of 7.35609 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 = -8.19260948456 -8.19261725495 -8.19261725495 Force two-norm initial, final = 0.0104234 2.87298e-07 Force max component initial, final = 0.00925162 2.12826e-07 Final line search alpha, max atom move = 1 2.12826e-07 Iterations, force evaluations = 467 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8153 | 6.8153 | 6.8153 | 0.0 | 92.65 Neigh | 0.023111 | 0.023111 | 0.023111 | 0.0 | 0.31 Comm | 0.098614 | 0.098614 | 0.098614 | 0.0 | 1.34 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.01 Other | | 0.418 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 829869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829869 -8.1927409 -8.1927409 -0.23010944 0.12651537 -0.22165991 -0.59518379 -8.1927409 0 829900 -8.1927411 -8.1927411 -0.0080176686 -0.0092085524 -0.005471877 -0.0093725764 -8.1927411 0 830000 -8.1927411 -8.1927411 -0.0010163705 -0.00056143563 -0.0010860882 -0.0014015877 -8.1927411 0 830100 -8.1927411 -8.1927411 5.2046828e-05 5.6570937e-05 6.0073795e-05 3.9495752e-05 -8.1927411 0 830200 -8.1927411 -8.1927411 -1.6192031e-06 -3.2770978e-06 -1.375807e-06 -2.0470446e-07 -8.1927411 0 830243 -8.1927411 -8.1927411 -6.3093641e-07 -1.4440298e-06 -2.1412575e-06 1.692478e-06 -8.1927411 0 Loop time of 5.89031 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19274090228 -8.19274108667 -8.19274108667 Force two-norm initial, final = 0.0017653 9.16713e-09 Force max component initial, final = 0.00159858 5.75106e-09 Final line search alpha, max atom move = 0.5 2.87553e-09 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4475 | 5.4475 | 5.4475 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 1.89 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.01 Other | | 0.3304 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 830243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830243 -8.1936335 -8.1936335 -1.7041631 1.1357242 -1.7245015 -4.523712 -8.1936335 0 830300 -8.1936464 -8.1936464 -0.073837114 -0.27634791 -0.0034823022 0.058318873 -8.1936464 0 830400 -8.1936465 -8.1936465 -0.019040173 0.011356398 -0.054850359 -0.013626557 -8.1936465 0 830500 -8.1936465 -8.1936465 0.026113839 0.0041737426 0.031836699 0.042331076 -8.1936465 0 830600 -8.1936465 -8.1936465 -0.002618203 0.0054272864 0.0023291412 -0.015611037 -8.1936465 0 830700 -8.1936465 -8.1936465 -0.010639998 -0.0116361 0.00034675279 -0.020630646 -8.1936465 0 830800 -8.1936465 -8.1936465 -0.0019762287 -0.0035955655 -0.0017489668 -0.00058415366 -8.1936465 0 830900 -8.1936465 -8.1936465 -0.0034493722 -0.00018034416 -0.007844005 -0.0023237674 -8.1936465 0 831000 -8.1936465 -8.1936465 0.00011303078 0.00059001666 -6.4832335e-05 -0.00018609198 -8.1936465 0 831100 -8.1936465 -8.1936465 1.4849587e-06 2.1101483e-06 1.0463727e-06 1.2983551e-06 -8.1936465 0 831190 -8.1936465 -8.1936465 2.4918922e-09 7.4195833e-09 4.1642534e-09 -4.10816e-09 -8.1936465 0 Loop time of 14.9338 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 = -8.19363353289 -8.19364651844 -8.19364651844 Force two-norm initial, final = 0.0136186 3.10343e-11 Force max component initial, final = 0.0121499 1.99259e-11 Final line search alpha, max atom move = 1 1.99259e-11 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.408 | 14.408 | 14.408 | 0.0 | 96.48 Neigh | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.01 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.75 Output | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.11 Modify | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.01 Other | | 0.3939 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 831190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831190 -8.1952577 -8.1952577 -3.0711799 2.1522106 -3.1996461 -8.1661043 -8.1952577 0 831200 -8.1952885 -8.1952885 -2.2631265 -5.8004928 1.3064399 -2.2953266 -8.1952885 0 831300 -8.1953002 -8.1953002 0.087781325 0.15821716 0.17141629 -0.066289478 -8.1953002 0 831400 -8.1953007 -8.1953007 0.12556832 -0.004004974 0.19270948 0.18800044 -8.1953007 0 831500 -8.195301 -8.195301 0.029742205 0.0212603 0.01845456 0.049511754 -8.195301 0 831600 -8.1953013 -8.1953013 -0.0036567347 0.068444376 0.017894866 -0.097309446 -8.1953013 0 831700 -8.1953013 -8.1953013 -0.0042036912 -0.005140668 -0.0059435192 -0.0015268864 -8.1953013 0 831800 -8.1953013 -8.1953013 -0.010571404 -0.0093977801 -0.0032697601 -0.019046671 -8.1953013 0 831900 -8.1953013 -8.1953013 0.00015447836 0.00022364984 6.256156e-05 0.00017722369 -8.1953013 0 832000 -8.1953013 -8.1953013 -1.3147601e-06 -4.533717e-06 -6.2637734e-07 1.2158141e-06 -8.1953013 0 832026 -8.1953013 -8.1953013 -3.5356852e-06 4.5663197e-06 -1.4020015e-05 -1.1533598e-06 -8.1953013 0 Loop time of 13.2906 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 = -8.19525766882 -8.1953012936 -8.1953012936 Force two-norm initial, final = 0.024736 4.90374e-08 Force max component initial, final = 0.0219312 3.76486e-08 Final line search alpha, max atom move = 1 3.76486e-08 Iterations, force evaluations = 836 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 93.71 Neigh | 0.005512 | 0.005512 | 0.005512 | 0.0 | 0.04 Comm | 0.27633 | 0.27633 | 0.27633 | 0.0 | 2.08 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.01 Other | | 0.5516 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 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 : 832026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832026 -8.1975408 -8.1975408 -4.2912696 3.1455218 -4.6511755 -11.368155 -8.1975408 0 832100 -8.1976265 -8.1976265 0.069688825 0.062090516 0.17626192 -0.029285964 -8.1976265 0 832200 -8.1976268 -8.1976268 0.015386175 0.019152631 0.021394439 0.0056114548 -8.1976268 0 832300 -8.1976268 -8.1976268 0.011441164 0.0010540893 0.03102556 0.0022438417 -8.1976268 0 832400 -8.1976268 -8.1976268 -4.0325767e-06 -0.00018694319 0.00012751803 4.7327437e-05 -8.1976268 0 832494 -8.1976268 -8.1976268 -0.00017135686 -0.00046561702 -0.00017031395 0.0001218604 -8.1976268 0 Loop time of 7.42102 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19754082813 -8.19762679529 -8.19762679529 Force two-norm initial, final = 0.0347174 1.38641e-06 Force max component initial, final = 0.0305268 1.25001e-06 Final line search alpha, max atom move = 1 1.25001e-06 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.865 | 6.865 | 6.865 | 0.0 | 92.51 Neigh | 0.063842 | 0.063842 | 0.063842 | 0.0 | 0.86 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 1.78 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.017353 | 0.017353 | 0.017353 | 0.0 | 0.23 Other | | 0.3424 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 832494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832494 -8.2003351 -8.2003351 -5.1804293 4.221904 -6.0637476 -13.699444 -8.2003351 0 832500 -8.2004177 -8.2004177 -3.4323463 -2.4159567 -5.2586229 -2.6224593 -8.2004177 0 832600 -8.2004594 -8.2004594 0.20362089 0.42746856 0.17575196 0.0076421538 -8.2004594 0 832700 -8.2004605 -8.2004605 0.1120461 0.1814647 0.32256359 -0.16789 -8.2004605 0 832800 -8.2004614 -8.2004614 0.14116788 0.039685717 0.321109 0.06270891 -8.2004614 0 832900 -8.2004624 -8.2004624 0.0054374967 0.022152901 -0.00064531019 -0.0051951002 -8.2004624 0 833000 -8.2004624 -8.2004624 0.001668023 0.00060300977 0.00619439 -0.0017933309 -8.2004624 0 833083 -8.2004624 -8.2004624 0.00017581189 0.00029512513 0.00030262306 -7.0312529e-05 -8.2004624 0 Loop time of 9.40405 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 = -8.20033509917 -8.20046236726 -8.20046236726 Force two-norm initial, final = 0.0425902 1.32867e-06 Force max component initial, final = 0.0367804 8.12364e-07 Final line search alpha, max atom move = 1 8.12364e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7999 | 8.7999 | 8.7999 | 0.0 | 93.58 Neigh | 0.044974 | 0.044974 | 0.044974 | 0.0 | 0.48 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 1.11 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.01 Other | | 0.4536 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 833083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833083 -8.2033729 -8.2033729 -5.5180173 5.4564155 -7.42599 -14.584477 -8.2033729 0 833100 -8.2034955 -8.2034955 -3.2505306 -0.62658915 -3.8192063 -5.3057964 -8.2034955 0 833200 -8.2035203 -8.2035203 0.094553925 0.046989216 -0.070431383 0.30710394 -8.2035203 0 833300 -8.2035204 -8.2035204 0.0064836332 -0.010491453 0.009105484 0.020836868 -8.2035204 0 833400 -8.2035204 -8.2035204 -0.018984143 0.026768328 -0.046286846 -0.037433911 -8.2035204 0 833500 -8.2035204 -8.2035204 0.0025432838 0.00096456666 0.0025717135 0.0040935713 -8.2035204 0 833570 -8.2035204 -8.2035204 -0.00049009305 -0.00056035322 -0.00053157895 -0.00037834697 -8.2035204 0 Loop time of 7.76443 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20337289894 -8.20352041967 -8.20352041967 Force two-norm initial, final = 0.0471427 2.93234e-06 Force max component initial, final = 0.0391482 1.50354e-06 Final line search alpha, max atom move = 1 1.50354e-06 Iterations, force evaluations = 487 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1146 | 7.1146 | 7.1146 | 0.0 | 91.63 Neigh | 0.044841 | 0.044841 | 0.044841 | 0.0 | 0.58 Comm | 0.23891 | 0.23891 | 0.23891 | 0.0 | 3.08 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.01 Other | | 0.3649 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 833570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833570 -8.2061961 -8.2061961 -5.0188856 6.7961266 -8.5664291 -13.286354 -8.2061961 0 833600 -8.2063035 -8.2063035 0.81768491 1.4314389 -0.66525268 1.6868685 -8.2063035 0 833700 -8.2063194 -8.2063194 0.18561318 -0.017897945 0.37802925 0.19670824 -8.2063194 0 833800 -8.2063215 -8.2063215 -0.0030774884 -0.0082682679 0.044701713 -0.045665911 -8.2063215 0 833900 -8.2063215 -8.2063215 -0.011334164 0.043741991 -0.038097129 -0.039647352 -8.2063215 0 834000 -8.2063215 -8.2063215 -0.0049240349 0.0013527305 0.025769662 -0.041894497 -8.2063215 0 834100 -8.2063215 -8.2063215 5.0234872e-05 0.00052800901 0.00018793962 -0.00056524401 -8.2063215 0 834174 -8.2063216 -8.2063216 0.00064069575 0.00047910932 0.00059426686 0.00084871107 -8.2063216 0 Loop time of 9.59796 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 = -8.20619611948 -8.20632155009 -8.20632155009 Force two-norm initial, final = 0.0468865 3.57811e-06 Force max component initial, final = 0.0356557 2.27777e-06 Final line search alpha, max atom move = 1 2.27777e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1319 | 9.1319 | 9.1319 | 0.0 | 95.14 Neigh | 0.061141 | 0.061141 | 0.061141 | 0.0 | 0.64 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.23 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.3811 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 834174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834174 -8.208112 -8.208112 -3.3571743 8.1121624 -9.3437254 -8.8399598 -8.208112 0 834200 -8.2081664 -8.2081664 0.96211834 1.3993456 -0.21783844 1.7048478 -8.2081664 0 834300 -8.2081705 -8.2081705 -0.38696924 -0.22848177 -0.7095539 -0.22287205 -8.2081705 0 834400 -8.2081713 -8.2081713 -0.045922786 -0.0048914824 0.075574502 -0.20845138 -8.2081713 0 834500 -8.2081713 -8.2081713 0.044909627 0.065980093 0.030688487 0.038060301 -8.2081713 0 834600 -8.2081713 -8.2081713 0.046641719 0.073556981 0.045587148 0.020781028 -8.2081713 0 834700 -8.2081714 -8.2081714 0.0063391285 0.0059706709 0.014071522 -0.0010248077 -8.2081714 0 834800 -8.2081714 -8.2081714 0.00032967231 0.0021513406 0.00051083094 -0.0016731546 -8.2081714 0 834881 -8.2081714 -8.2081714 0.00039771112 0.00040335736 0.0003950344 0.00039474161 -8.2081714 0 Loop time of 11.2453 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20811196475 -8.20817135661 -8.20817135661 Force two-norm initial, final = 0.0411635 2.08249e-06 Force max component initial, final = 0.0250702 1.08181e-06 Final line search alpha, max atom move = 1 1.08181e-06 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 94.57 Neigh | 0.024416 | 0.024416 | 0.024416 | 0.0 | 0.22 Comm | 0.087003 | 0.087003 | 0.087003 | 0.0 | 0.77 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.20 Other | | 0.4774 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 834881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834881 -8.2082578 -8.2082578 -0.1596256 9.3194122 -9.3731599 -0.42512917 -8.2082578 0 834900 -8.2082649 -8.2082649 -0.014784089 -0.027582121 -0.0095136969 -0.0072564476 -8.2082649 0 835000 -8.2082649 -8.2082649 0.0031637079 0.0014731585 0.0023455135 0.0056724516 -8.2082649 0 835100 -8.2082649 -8.2082649 0.0001207605 3.5709117e-05 0.00025714699 6.9425407e-05 -8.2082649 0 835181 -8.2082649 -8.2082649 -7.5348119e-06 -2.5649988e-06 -3.6739272e-06 -1.636551e-05 -8.2082649 0 Loop time of 4.76695 on 1 procs for 300 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.2082577977 -8.20826488473 -8.20826488473 Force two-norm initial, final = 0.0354792 5.79743e-08 Force max component initial, final = 0.0251459 4.39048e-08 Final line search alpha, max atom move = 1 4.39048e-08 Iterations, force evaluations = 300 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3704 | 4.3704 | 4.3704 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088496 | 0.088496 | 0.088496 | 0.0 | 1.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.01 Other | | 0.3072 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 835181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835181 -8.2059082 -8.2059082 4.3301541 9.8707729 -8.5235429 11.643232 -8.2059082 0 835200 -8.2059887 -8.2059887 0.098590968 1.1676237 -2.7875124 1.9156617 -8.2059887 0 835300 -8.2059989 -8.2059989 -0.17969293 -0.12801594 -0.11704999 -0.29401285 -8.2059989 0 835400 -8.2059993 -8.2059993 -0.02683999 -0.084333259 -0.01244033 0.016253619 -8.2059993 0 835500 -8.2059996 -8.2059996 -0.075269577 -0.062724695 -0.055298993 -0.10778504 -8.2059996 0 835600 -8.2059999 -8.2059999 0.03614313 0.043903488 0.029946453 0.034579447 -8.2059999 0 835700 -8.2059999 -8.2059999 0.0010049483 0.0010624706 -0.0018567693 0.0038091437 -8.2059999 0 835800 -8.2059999 -8.2059999 -0.002800974 -0.0043666678 -0.0050662189 0.0010299648 -8.2059999 0 835900 -8.2059999 -8.2059999 0.00042282749 0.0017540016 0.0019003228 -0.0023858419 -8.2059999 0 836000 -8.2059999 -8.2059999 -0.00028471438 -0.00020234937 -0.00048718667 -0.00016460711 -8.2059999 0 836100 -8.2059999 -8.2059999 2.2380252e-06 4.5288786e-06 1.7861944e-06 3.9900253e-07 -8.2059999 0 836131 -8.2059999 -8.2059999 -4.4718488e-07 -2.6586458e-07 -1.1352134e-06 5.9523393e-08 -8.2059999 0 Loop time of 14.9642 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 = -8.2059081788 -8.2059998963 -8.2059998963 Force two-norm initial, final = 0.0474523 3.79231e-09 Force max component initial, final = 0.0312357 3.04678e-09 Final line search alpha, max atom move = 1 3.04678e-09 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.231 | 14.231 | 14.231 | 0.0 | 95.10 Neigh | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.01 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 1.10 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 0.01 Other | | 0.5646 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 836131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836131 -8.20096 -8.20096 9.2126376 9.350201 -6.9218304 25.209542 -8.20096 0 836200 -8.201337 -8.201337 0.039528928 0.060396026 -0.083180763 0.14137152 -8.201337 0 836300 -8.2013405 -8.2013405 -0.025897408 -0.05135363 0.1116731 -0.13801169 -8.2013405 0 836400 -8.201341 -8.201341 -0.049500821 -0.10993307 0.15554789 -0.19411728 -8.201341 0 836500 -8.2013414 -8.2013414 0.011026731 0.026462869 0.028101282 -0.021483958 -8.2013414 0 836600 -8.2013416 -8.2013416 -0.0081128584 -0.01462591 -0.0047723847 -0.0049402802 -8.2013416 0 836700 -8.2013416 -8.2013416 0.0049645033 0.0023357554 0.007564151 0.0049936035 -8.2013416 0 836800 -8.2013416 -8.2013416 -0.00029163929 -0.00046391048 -6.6509992e-05 -0.00034449739 -8.2013416 0 836840 -8.2013416 -8.2013416 2.1296079e-07 -3.8172261e-06 -5.2984639e-06 9.7545723e-06 -8.2013416 0 Loop time of 11.297 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.2009599896 -8.20134155552 -8.20134155552 Force two-norm initial, final = 0.0760964 1.06269e-07 Force max component initial, final = 0.0676411 2.61701e-08 Final line search alpha, max atom move = 0.5 1.30851e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.489 | 10.489 | 10.489 | 0.0 | 92.85 Neigh | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.98 Comm | 0.18651 | 0.18651 | 0.18651 | 0.0 | 1.65 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.5082 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 836840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836840 -8.1941239 -8.1941239 13.293569 7.9165253 -4.9960253 36.960206 -8.1941239 0 836900 -8.194873 -8.194873 -0.58619533 -0.14077427 -1.252411 -0.36540073 -8.194873 0 837000 -8.1948865 -8.1948865 0.15000378 -0.055166886 0.37368257 0.13149564 -8.1948865 0 837100 -8.1948879 -8.1948879 -0.089066726 -0.22357889 0.098873739 -0.14249502 -8.1948879 0 837200 -8.1948884 -8.1948884 0.0068756135 0.0064587885 0.0039343652 0.010233687 -8.1948884 0 837300 -8.1948884 -8.1948884 0.001411017 0.012625861 0.0024877123 -0.010880522 -8.1948884 0 837400 -8.1948884 -8.1948884 0.026430443 -0.0078257607 0.040303417 0.046813671 -8.1948884 0 837500 -8.1948884 -8.1948884 -0.0030972959 -0.0042097892 -0.0026233647 -0.0024587339 -8.1948884 0 837533 -8.1948884 -8.1948884 -0.00027621831 -0.00061911648 0.00066272345 -0.00087226189 -8.1948884 0 Loop time of 11.0453 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19412393589 -8.19488844428 -8.19488844428 Force two-norm initial, final = 0.104781 3.47723e-06 Force max component initial, final = 0.0992026 2.34088e-06 Final line search alpha, max atom move = 1 2.34088e-06 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 93.25 Neigh | 0.1133 | 0.1133 | 0.1133 | 0.0 | 1.03 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 1.50 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.01 Other | | 0.4648 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 837533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837533 -8.1864752 -8.1864752 15.656068 5.8033377 -3.2427135 44.407581 -8.1864752 0 837600 -8.187488 -8.187488 -0.50538021 -0.80342584 0.097376701 -0.8100915 -8.187488 0 837700 -8.1875217 -8.1875217 -0.098830805 -0.44826976 0.032422137 0.11935521 -8.1875217 0 837800 -8.187522 -8.187522 -0.029673483 0.01280734 -0.046913562 -0.054914228 -8.187522 0 837900 -8.1875222 -8.1875222 -0.02592332 -0.05201107 -0.030175257 0.0044163665 -8.1875222 0 838000 -8.1875222 -8.1875222 -0.00099472697 0.00017013496 0.00047473313 -0.003629049 -8.1875222 0 838100 -8.1875222 -8.1875222 2.784853e-05 0.00010222558 9.596401e-05 -0.000114644 -8.1875222 0 838189 -8.1875222 -8.1875222 -0.00031811731 -0.00041683346 -0.00040166962 -0.00013584885 -8.1875222 0 Loop time of 10.4929 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 = -8.18647518242 -8.18752217436 -8.18752217436 Force two-norm initial, final = 0.123483 1.60245e-06 Force max component initial, final = 0.119249 1.1201e-06 Final line search alpha, max atom move = 1 1.1201e-06 Iterations, force evaluations = 656 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8062 | 9.8062 | 9.8062 | 0.0 | 93.46 Neigh | 0.059282 | 0.059282 | 0.059282 | 0.0 | 0.56 Comm | 0.19318 | 0.19318 | 0.19318 | 0.0 | 1.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.21 Other | | 0.4122 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 838189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838189 -8.1788835 -8.1788835 16.290816 3.615951 -1.9165897 47.173088 -8.1788835 0 838200 -8.1798042 -8.1798042 -3.1120282 -12.056691 0.89339653 1.8272102 -8.1798042 0 838300 -8.1800228 -8.1800228 0.20529389 0.72190413 -0.46244163 0.35641916 -8.1800228 0 838400 -8.1800244 -8.1800244 0.0028023151 0.015726634 0.0074387658 -0.014758455 -8.1800244 0 838500 -8.1800245 -8.1800245 -0.0018268329 -0.0052315597 0.0040853178 -0.004334257 -8.1800245 0 838600 -8.1800245 -8.1800245 -0.00014517491 -0.00025743762 -0.00031462062 0.00013653352 -8.1800245 0 838601 -8.1800245 -8.1800245 0.00075480956 0.00067690293 0.0008044169 0.00078310886 -8.1800245 0 Loop time of 6.63359 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 = -8.17888348285 -8.18002452854 -8.18002452854 Force two-norm initial, final = 0.130224 3.83787e-06 Force max component initial, final = 0.12675 2.16272e-06 Final line search alpha, max atom move = 1 2.16272e-06 Iterations, force evaluations = 412 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9838 | 5.9838 | 5.9838 | 0.0 | 90.20 Neigh | 0.055473 | 0.055473 | 0.055473 | 0.0 | 0.84 Comm | 0.098259 | 0.098259 | 0.098259 | 0.0 | 1.48 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.32 Other | | 0.4747 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 838601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838601 -8.1718405 -8.1718405 15.633212 1.685767 -1.0242706 46.23814 -8.1718405 0 838700 -8.1729099 -8.1729099 -0.04397086 0.40677885 -0.27246882 -0.26622261 -8.1729099 0 838800 -8.1729179 -8.1729179 0.1419616 0.058615099 0.099363244 0.26790646 -8.1729179 0 838900 -8.172918 -8.172918 0.0012446193 -5.355912e-05 0.00079412165 0.0029932953 -8.172918 0 839000 -8.172918 -8.172918 0.000115429 0.00024296888 -0.00026291746 0.00036623558 -8.172918 0 839100 -8.172918 -8.172918 1.3533122e-05 1.9408098e-05 -2.1513631e-05 4.27049e-05 -8.172918 0 839154 -8.172918 -8.172918 -2.8310145e-07 -6.4853487e-07 -1.923814e-07 -8.3880715e-09 -8.172918 0 Loop time of 8.79713 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17184047985 -8.1729179685 -8.1729179685 Force two-norm initial, final = 0.127273 2.45249e-09 Force max component initial, final = 0.124318 1.74501e-09 Final line search alpha, max atom move = 1 1.74501e-09 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3851 | 8.3851 | 8.3851 | 0.0 | 95.32 Neigh | 0.095839 | 0.095839 | 0.095839 | 0.0 | 1.09 Comm | 0.08276 | 0.08276 | 0.08276 | 0.0 | 0.94 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.01 Other | | 0.232 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 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 : 839154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839154 -8.1655615 -8.1655615 14.226678 0.19989713 -0.47207768 42.952215 -8.1655615 0 839200 -8.1664504 -8.1664504 -0.11645083 -0.07900322 -1.004954 0.73460469 -8.1664504 0 839300 -8.1664804 -8.1664804 -0.11587032 -0.74720761 0.57970452 -0.18010787 -8.1664804 0 839400 -8.1664842 -8.1664842 -0.16631261 -0.32930988 -0.37809629 0.20846835 -8.1664842 0 839500 -8.1664856 -8.1664856 0.17440623 0.36648754 0.13002679 0.026704355 -8.1664856 0 839600 -8.1664869 -8.1664869 -0.0054190551 -0.0026007482 0.0031189713 -0.016775389 -8.1664869 0 839700 -8.1664869 -8.1664869 -0.021867867 -0.047140987 -0.032881237 0.014418623 -8.1664869 0 839800 -8.1664869 -8.1664869 0.013599292 0.013005353 0.015226649 0.012565875 -8.1664869 0 839900 -8.1664869 -8.1664869 -0.001395028 -0.0024213654 -0.0042713585 0.0025076399 -8.1664869 0 840000 -8.1664869 -8.1664869 3.5418192e-05 0.00018940001 0.00032216791 -0.00040531335 -8.1664869 0 840100 -8.1664869 -8.1664869 2.4940203e-05 -2.8896712e-05 -3.0172249e-05 0.00013388957 -8.1664869 0 840200 -8.1664869 -8.1664869 -5.4544752e-06 4.4064885e-06 1.6907361e-06 -2.246065e-05 -8.1664869 0 840211 -8.1664869 -8.1664869 -7.0094204e-10 -2.3125516e-08 2.2694915e-08 -1.6722247e-09 -8.1664869 0 Loop time of 16.7793 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1655614659 -8.16648692355 -8.16648692355 Force two-norm initial, final = 0.118121 3.26789e-09 Force max component initial, final = 0.115558 7.95769e-10 Final line search alpha, max atom move = 0.5 3.97885e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.848 | 15.848 | 15.848 | 0.0 | 94.45 Neigh | 0.11189 | 0.11189 | 0.11189 | 0.0 | 0.67 Comm | 0.23542 | 0.23542 | 0.23542 | 0.0 | 1.40 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.01 Other | | 0.5815 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840211 -8.1601048 -8.1601048 12.550699 -0.68944871 -0.14824867 38.489793 -8.1601048 0 840300 -8.1608467 -8.1608467 -0.53456142 -0.43979703 -0.2963479 -0.86753933 -8.1608467 0 840400 -8.16085 -8.16085 0.053877865 0.2303634 -0.067337278 -0.0013925285 -8.16085 0 840500 -8.1608503 -8.1608503 -0.0095911871 0.018712488 -0.048832527 0.001346477 -8.1608503 0 840600 -8.1608503 -8.1608503 -0.056674941 -0.045318682 -0.0099184699 -0.11478767 -8.1608503 0 840700 -8.1608504 -8.1608504 0.0018891804 0.00014933699 -0.0046402106 0.010158415 -8.1608504 0 840800 -8.1608504 -8.1608504 0.0021014837 0.0043116441 0.013411935 -0.011419128 -8.1608504 0 840900 -8.1608504 -8.1608504 -0.00070630344 -0.00070584665 -0.001061781 -0.0003512827 -8.1608504 0 841000 -8.1608504 -8.1608504 -2.7713219e-05 -9.5331126e-07 -0.00014378282 6.1596472e-05 -8.1608504 0 841002 -8.1608504 -8.1608504 -0.00031996695 9.0352426e-06 0.00029064927 -0.0012595854 -8.1608504 0 Loop time of 12.5855 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16010477951 -8.16085039122 -8.16085039122 Force two-norm initial, final = 0.105852 3.51489e-06 Force max component initial, final = 0.103618 3.39086e-06 Final line search alpha, max atom move = 1 3.39086e-06 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 91.43 Neigh | 0.095998 | 0.095998 | 0.095998 | 0.0 | 0.76 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 1.11 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.01 Other | | 0.8415 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 841002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841002 -8.1610653 -8.1610653 -0.41837742 -0.097872243 0.16232879 -1.3195888 -8.1610653 0 841100 -8.1610663 -8.1610663 0.0028746133 0.0018423367 -0.0022454517 0.009026955 -8.1610663 0 841200 -8.1610663 -8.1610663 0.0070418109 0.013278311 0.0070282267 0.00081889527 -8.1610663 0 841300 -8.1610663 -8.1610663 0.00039608685 3.3407878e-05 0.00067639592 0.00047845675 -8.1610663 0 841355 -8.1610663 -8.1610663 -8.8045113e-06 0.00018197675 -0.00011302816 -9.5362129e-05 -8.1610663 0 Loop time of 5.56145 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16106527025 -8.16106629886 -8.16106629886 Force two-norm initial, final = 0.00366515 6.38971e-07 Force max component initial, final = 0.0035545 4.9017e-07 Final line search alpha, max atom move = 1 4.9017e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0641 | 5.0641 | 5.0641 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15551 | 0.15551 | 0.15551 | 0.0 | 2.80 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.01 Other | | 0.341 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 841355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841355 -8.1556725 -8.1556725 10.799905 -1.1735517 0.059095577 33.514172 -8.1556725 0 841400 -8.1562152 -8.1562152 -2.5139383 -1.9864234 -5.6311396 0.075748173 -8.1562152 0 841500 -8.1562423 -8.1562423 -0.52467809 -0.85434143 -0.14632046 -0.57337239 -8.1562423 0 841600 -8.1562428 -8.1562428 0.00017993236 0.017542682 0.013620222 -0.030623107 -8.1562428 0 841700 -8.1562428 -8.1562428 -0.025063174 -0.0037458091 -0.057627692 -0.01381602 -8.1562428 0 841800 -8.1562429 -8.1562429 6.9333585e-05 0.00032551079 0.0008535125 -0.00097102253 -8.1562429 0 841900 -8.1562429 -8.1562429 4.561217e-06 3.933881e-06 4.7563509e-07 9.2741349e-06 -8.1562429 0 842000 -8.1562429 -8.1562429 -2.4089281e-07 -2.0216482e-07 -2.2991646e-07 -2.9059715e-07 -8.1562429 0 842100 -8.1562429 -8.1562429 2.2359118e-09 1.3936912e-09 1.7868092e-09 3.5272349e-09 -8.1562429 0 842132 -8.1562429 -8.1562429 -1.6680406e-08 -1.6796248e-09 -4.7622424e-08 -7.3916882e-10 -8.1562429 0 Loop time of 12.3574 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1556724953 -8.15624286334 -8.15624286334 Force two-norm initial, final = 0.0922028 1.29809e-10 Force max component initial, final = 0.0902732 1.28335e-10 Final line search alpha, max atom move = 1 1.28335e-10 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.795 | 11.795 | 11.795 | 0.0 | 95.45 Neigh | 0.091781 | 0.091781 | 0.091781 | 0.0 | 0.74 Comm | 0.069965 | 0.069965 | 0.069965 | 0.0 | 0.57 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 0.3992 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 842132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842132 -8.1517909 -8.1517909 9.0880596 -1.3483994 0.14683549 28.465743 -8.1517909 0 842200 -8.1522023 -8.1522023 0.75799976 0.496528 1.5580727 0.21939855 -8.1522023 0 842300 -8.1522064 -8.1522064 -0.083945701 -0.17252115 -0.11327459 0.033958637 -8.1522064 0 842400 -8.1522069 -8.1522069 -0.21021159 -0.44330269 -0.036287882 -0.15104419 -8.1522069 0 842500 -8.1522073 -8.1522073 -0.032382193 -0.042337934 -0.023957352 -0.030851291 -8.1522073 0 842600 -8.1522073 -8.1522073 -4.6668403e-05 -0.00027856486 -0.00022105331 0.00035961296 -8.1522073 0 842700 -8.1522073 -8.1522073 -2.203469e-05 -3.0782275e-05 -5.5608483e-05 2.0286687e-05 -8.1522073 0 842706 -8.1522073 -8.1522073 2.1259076e-05 -1.09587e-05 -3.9847621e-05 0.00011458355 -8.1522073 0 Loop time of 9.15875 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15179088171 -8.15220734131 -8.15220734131 Force two-norm initial, final = 0.0783508 4.06357e-07 Force max component initial, final = 0.076715 3.08804e-07 Final line search alpha, max atom move = 1 3.08804e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8027 | 8.8027 | 8.8027 | 0.0 | 96.11 Neigh | 0.051601 | 0.051601 | 0.051601 | 0.0 | 0.56 Comm | 0.058976 | 0.058976 | 0.058976 | 0.0 | 0.64 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.01 Other | | 0.244 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 842706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842706 -8.1486274 -8.1486274 7.4573064 -1.3142091 0.1836653 23.502463 -8.1486274 0 842800 -8.1489131 -8.1489131 -0.063885298 0.051481107 0.033453055 -0.27659006 -8.1489131 0 842900 -8.1489153 -8.1489153 -0.020212784 0.06189491 -0.058947343 -0.06358592 -8.1489153 0 843000 -8.1489154 -8.1489154 0.00075052665 0.00052987169 0.0041227756 -0.0024010673 -8.1489154 0 843071 -8.1489154 -8.1489154 -4.273143e-06 -3.0649937e-05 -2.9634429e-06 2.0793951e-05 -8.1489154 0 Loop time of 5.81557 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14862736647 -8.14891535876 -8.14891535876 Force two-norm initial, final = 0.064717 7.15738e-07 Force max component initial, final = 0.0633681 1.50344e-07 Final line search alpha, max atom move = 0.5 7.51721e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4619 | 5.4619 | 5.4619 | 0.0 | 93.92 Neigh | 0.065136 | 0.065136 | 0.065136 | 0.0 | 1.12 Comm | 0.046791 | 0.046791 | 0.046791 | 0.0 | 0.80 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.36 Other | | 0.2205 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 843071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843071 -8.1461321 -8.1461321 5.9270604 -1.1374527 0.19189837 18.726736 -8.1461321 0 843100 -8.1463047 -8.1463047 0.19972236 0.25093307 0.089814271 0.25841972 -8.1463047 0 843200 -8.1463176 -8.1463176 0.024839135 0.0011733747 0.0017329981 0.071611032 -8.1463176 0 843300 -8.1463177 -8.1463177 -0.015051041 -0.020441898 -0.011153866 -0.01355736 -8.1463177 0 843400 -8.1463177 -8.1463177 -0.003200255 -0.0050748199 -9.8708383e-05 -0.0044272367 -8.1463177 0 843500 -8.1463177 -8.1463177 -0.0028244404 -0.002237473 -0.0024996009 -0.0037362474 -8.1463177 0 843514 -8.1463177 -8.1463177 -0.00043055645 -0.00041725591 -0.00043562911 -0.00043878434 -8.1463177 0 Loop time of 7.03077 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14613205749 -8.14631773256 -8.14631773256 Force two-norm initial, final = 0.0515803 2.5061e-06 Force max component initial, final = 0.0505113 1.18354e-06 Final line search alpha, max atom move = 1 1.18354e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6475 | 6.6475 | 6.6475 | 0.0 | 94.55 Neigh | 0.062521 | 0.062521 | 0.062521 | 0.0 | 0.89 Comm | 0.078259 | 0.078259 | 0.078259 | 0.0 | 1.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.2414 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 843514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843514 -8.1442589 -8.1442589 4.4207634 -0.94612258 0.17244055 14.035972 -8.1442589 0 843600 -8.1443654 -8.1443654 -0.015100882 -0.01197358 -0.3346462 0.30131714 -8.1443654 0 843700 -8.1443655 -8.1443655 0.0007283476 -0.0039100648 -0.0015036369 0.0075987445 -8.1443655 0 843800 -8.1443655 -8.1443655 -0.0049822305 -0.0023563414 -0.00032108479 -0.012269265 -8.1443655 0 843900 -8.1443655 -8.1443655 -0.0025557497 -0.0036567511 -0.0012302824 -0.0027802155 -8.1443655 0 843982 -8.1443655 -8.1443655 3.5823769e-06 1.615406e-05 2.6347129e-05 -3.1754059e-05 -8.1443655 0 Loop time of 7.40179 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14425885718 -8.14436548479 -8.14436548479 Force two-norm initial, final = 0.0386851 1.23203e-07 Force max component initial, final = 0.0378712 8.56782e-08 Final line search alpha, max atom move = 1 8.56782e-08 Iterations, force evaluations = 468 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5838 | 6.5838 | 6.5838 | 0.0 | 88.95 Neigh | 0.048728 | 0.048728 | 0.048728 | 0.0 | 0.66 Comm | 0.19754 | 0.19754 | 0.19754 | 0.0 | 2.67 Output | 0.020564 | 0.020564 | 0.020564 | 0.0 | 0.28 Modify | 0.03367 | 0.03367 | 0.03367 | 0.0 | 0.45 Other | | 0.5174 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 843982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843982 -8.1429614 -8.1429614 2.9958577 -0.73806109 0.13742677 9.5882074 -8.1429614 0 844000 -8.1430046 -8.1430046 0.10861674 0.67987779 0.57797245 -0.93200001 -8.1430046 0 844100 -8.1430123 -8.1430123 -0.22703847 -0.52092996 -0.043626205 -0.11655924 -8.1430123 0 844200 -8.1430125 -8.1430125 -0.011077545 -0.060160451 0.035585264 -0.0086574478 -8.1430125 0 844300 -8.1430125 -8.1430125 0.0016517841 -0.011960347 0.014690639 0.0022250598 -8.1430125 0 844400 -8.1430125 -8.1430125 0.006310452 0.0014663393 0.011523268 0.0059417487 -8.1430125 0 844500 -8.1430125 -8.1430125 6.3759911e-05 0.00013199958 3.4022443e-06 5.5877909e-05 -8.1430125 0 844501 -8.1430125 -8.1430125 -2.1612955e-05 1.1305907e-05 -5.1876749e-05 -2.4268025e-05 -8.1430125 0 Loop time of 8.20125 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 = -8.1429613916 -8.14301249136 -8.14301249136 Force two-norm initial, final = 0.026452 1.59005e-07 Force max component initial, final = 0.0258768 1.40027e-07 Final line search alpha, max atom move = 1 1.40027e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5471 | 7.5471 | 7.5471 | 0.0 | 92.02 Neigh | 0.066337 | 0.066337 | 0.066337 | 0.0 | 0.81 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 1.88 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.01 Other | | 0.4328 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 844501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844501 -8.1422186 -8.1422186 1.6846881 -0.47928661 0.09003589 5.443315 -8.1422186 0 844600 -8.1422352 -8.1422352 -0.016418702 -0.16879262 0.12669715 -0.0071606362 -8.1422352 0 844700 -8.1422353 -8.1422353 0.026129349 -0.0066106974 0.047979635 0.03701911 -8.1422353 0 844800 -8.1422354 -8.1422354 0.0082641618 -0.0093194597 0.027821856 0.0062900894 -8.1422354 0 844900 -8.1422354 -8.1422354 0.0063261849 -0.0017140715 0.0092887889 0.011403837 -8.1422354 0 845000 -8.1422354 -8.1422354 -0.0015558332 -0.0055306077 -0.00054264979 0.0014057579 -8.1422354 0 845100 -8.1422354 -8.1422354 -0.0016279975 -0.0016971274 8.3149534e-05 -0.0032700145 -8.1422354 0 845200 -8.1422354 -8.1422354 0.0017409676 0.0015433546 0.0042658688 -0.00058632078 -8.1422354 0 845213 -8.1422354 -8.1422354 -2.3668326e-06 2.7393719e-06 6.0040358e-06 -1.5843906e-05 -8.1422354 0 Loop time of 11.2531 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14221858048 -8.14223535766 -8.14223535766 Force two-norm initial, final = 0.015031 5.6585e-07 Force max component initial, final = 0.014693 1.2284e-07 Final line search alpha, max atom move = 0.5 6.14199e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.817 | 10.817 | 10.817 | 0.0 | 96.12 Neigh | 0.024411 | 0.024411 | 0.024411 | 0.0 | 0.22 Comm | 0.083015 | 0.083015 | 0.083015 | 0.0 | 0.74 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.3271 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 845213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845213 -8.1420223 -8.1420223 0.4459333 -0.17324632 0.049206303 1.4618399 -8.1420223 0 845300 -8.1420235 -8.1420235 -0.0037906576 0.0001161472 -0.0029914463 -0.0084966736 -8.1420235 0 845400 -8.1420235 -8.1420235 -0.0022018686 -0.0022870166 -0.0057412151 0.0014226258 -8.1420235 0 845500 -8.1420235 -8.1420235 8.3528047e-07 -5.9198636e-08 6.5863277e-07 1.9064073e-06 -8.1420235 0 845573 -8.1420235 -8.1420235 1.3712324e-09 3.9205687e-07 -3.6167321e-07 -2.6269964e-08 -8.1420235 0 Loop time of 5.70181 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14202228027 -8.14202351409 -8.14202351409 Force two-norm initial, final = 0.00405052 1.72806e-09 Force max component initial, final = 0.00394629 1.0584e-09 Final line search alpha, max atom move = 0.5 5.29202e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5752 | 5.5752 | 5.5752 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049727 | 0.049727 | 0.049727 | 0.0 | 0.87 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.01 Other | | 0.07599 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 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 : 845573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845573 -8.1423706 -8.1423706 -0.7277125 0.17627002 0.024656729 -2.3840643 -8.1423706 0 845600 -8.1423738 -8.1423738 -0.082511069 -0.29907482 0.12560428 -0.07406266 -8.1423738 0 845700 -8.1423739 -8.1423739 0.048422515 0.020879334 0.075244144 0.049144068 -8.1423739 0 845800 -8.1423739 -8.1423739 -0.037908238 -0.066753691 -0.0036117273 -0.043359296 -8.1423739 0 845900 -8.142374 -8.142374 -0.024179799 -0.034088863 -0.021490157 -0.016960377 -8.142374 0 846000 -8.142374 -8.142374 -0.020790441 -0.011868751 -0.027234721 -0.023267852 -8.142374 0 846100 -8.142374 -8.142374 -0.00076114063 0.00022446627 -0.0048516362 0.002343748 -8.142374 0 846200 -8.142374 -8.142374 0.00040240105 0.0004090842 0.00010686068 0.00069125826 -8.142374 0 846290 -8.142374 -8.142374 -0.00023203435 -0.00010230147 -2.1782319e-05 -0.00057201925 -8.142374 0 Loop time of 11.3182 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 = -8.14237062388 -8.14237396379 -8.14237396379 Force two-norm initial, final = 0.00657571 1.5924e-06 Force max component initial, final = 0.00643604 1.54423e-06 Final line search alpha, max atom move = 1 1.54423e-06 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.794 | 10.794 | 10.794 | 0.0 | 95.37 Neigh | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.01 Comm | 0.20149 | 0.20149 | 0.20149 | 0.0 | 1.78 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.017812 | 0.017812 | 0.017812 | 0.0 | 0.16 Other | | 0.3033 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 846290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846290 -8.1432693 -8.1432693 -1.9189943 0.42959721 -0.023089123 -6.1634911 -8.1432693 0 846300 -8.1432871 -8.1432871 -0.38522178 -0.81515525 -0.74068823 0.40017813 -8.1432871 0 846400 -8.1432912 -8.1432912 -0.090954604 -0.051548238 -0.3428327 0.12151712 -8.1432912 0 846500 -8.1432919 -8.1432919 -0.058452948 -0.10818094 0.025944 -0.093121904 -8.1432919 0 846600 -8.143292 -8.143292 0.062567507 0.090277492 0.013674566 0.083750465 -8.143292 0 846700 -8.143292 -8.143292 -0.012073377 -0.029634876 -0.0034327827 -0.0031524715 -8.143292 0 846800 -8.143292 -8.143292 -0.00018550719 0.00041258854 -0.00098798295 1.8872852e-05 -8.143292 0 846900 -8.143292 -8.143292 5.2753824e-05 -1.8983941e-05 -0.00019198932 0.00036923473 -8.143292 0 846996 -8.143292 -8.143292 -1.8509532e-09 -4.2395845e-08 1.5030959e-08 2.1812027e-08 -8.143292 0 Loop time of 11.1798 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14326930488 -8.14329204192 -8.14329204192 Force two-norm initial, final = 0.0169942 2.82265e-08 Force max component initial, final = 0.0166383 6.13385e-09 Final line search alpha, max atom move = 0.5 3.06693e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 92.69 Neigh | 0.0041561 | 0.0041561 | 0.0041561 | 0.0 | 0.04 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 1.48 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.01 Other | | 0.6461 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 846996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846996 -8.1447316 -8.1447316 -3.1073556 0.63110023 -0.067732594 -9.8854346 -8.1447316 0 847000 -8.1447652 -8.1447652 -4.8832879 -4.5095018 1.4525703 -11.592932 -8.1447652 0 847100 -8.1447912 -8.1447912 0.016590429 -0.0070429954 0.0040016738 0.052812609 -8.1447912 0 847200 -8.1447912 -8.1447912 0.022052152 0.015795218 0.025244335 0.025116904 -8.1447912 0 847300 -8.1447912 -8.1447912 0.0090420625 0.018379695 0.017848198 -0.0091017052 -8.1447912 0 847400 -8.1447912 -8.1447912 -0.0016706516 -0.0024829438 -0.0029152563 0.00038624531 -8.1447912 0 847500 -8.1447912 -8.1447912 0.00020706787 6.9151391e-05 0.00069094029 -0.00013888809 -8.1447912 0 847600 -8.1447912 -8.1447912 -2.8542988e-05 1.6066472e-05 -9.6788807e-05 -4.9066282e-06 -8.1447912 0 847700 -8.1447912 -8.1447912 -1.3880225e-06 2.0597443e-08 -1.8120181e-06 -2.372647e-06 -8.1447912 0 847707 -8.1447912 -8.1447912 -1.676906e-09 -1.3461124e-07 1.6501934e-07 -3.5438817e-08 -8.1447912 0 Loop time of 11.2225 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14473160387 -8.14479122175 -8.14479122175 Force two-norm initial, final = 0.0272464 7.53181e-10 Force max component initial, final = 0.0266825 4.4534e-10 Final line search alpha, max atom move = 0.5 2.2267e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 91.74 Neigh | 0.044774 | 0.044774 | 0.044774 | 0.0 | 0.40 Comm | 0.20599 | 0.20599 | 0.20599 | 0.0 | 1.84 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.01 Other | | 0.6749 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 847707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847707 -8.146783 -8.146783 -4.280956 0.84533596 -0.095883498 -13.592321 -8.146783 0 847800 -8.1468895 -8.1468895 -0.045927607 -0.32213504 0.49499472 -0.3106425 -8.1468895 0 847900 -8.1468946 -8.1468946 -0.046590055 -0.33687363 0.41088152 -0.21377805 -8.1468946 0 848000 -8.1468962 -8.1468962 0.23934276 0.31719553 0.22360035 0.17723239 -8.1468962 0 848100 -8.1468976 -8.1468976 -0.12756612 -0.13346627 -0.10336664 -0.14586544 -8.1468976 0 848200 -8.1468977 -8.1468977 -0.00030368137 0.0013040584 -2.9894554e-05 -0.002185208 -8.1468977 0 848300 -8.1468977 -8.1468977 0.00067883488 3.0463797e-05 0.00068798567 0.0013180552 -8.1468977 0 848373 -8.1468977 -8.1468977 1.1590991e-06 5.1908904e-06 1.4756222e-06 -3.1892152e-06 -8.1468977 0 Loop time of 10.5818 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 = -8.14678299252 -8.1468977009 -8.1468977009 Force two-norm initial, final = 0.0374557 2.33884e-08 Force max component initial, final = 0.0366812 1.40046e-08 Final line search alpha, max atom move = 1 1.40046e-08 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9974 | 9.9974 | 9.9974 | 0.0 | 94.48 Neigh | 0.026001 | 0.026001 | 0.026001 | 0.0 | 0.25 Comm | 0.086166 | 0.086166 | 0.086166 | 0.0 | 0.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.017685 | 0.017685 | 0.017685 | 0.0 | 0.17 Other | | 0.4543 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 848373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848373 -8.1494644 -8.1494644 -5.4746774 0.99994613 -0.11914182 -17.304836 -8.1494644 0 848400 -8.1496343 -8.1496343 -0.22131418 -1.0856552 -0.92754332 1.3492559 -8.1496343 0 848500 -8.1496514 -8.1496514 -0.046242892 0.1663563 -0.090931818 -0.21415316 -8.1496514 0 848600 -8.149653 -8.149653 0.071559061 0.028280132 0.17505638 0.011340674 -8.149653 0 848700 -8.1496534 -8.1496534 -0.12142958 -0.10957751 -0.22940793 -0.025303301 -8.1496534 0 848800 -8.1496536 -8.1496536 0.0026118167 -0.003530899 0.009479532 0.001886817 -8.1496536 0 848900 -8.1496536 -8.1496536 0.0012600559 -0.0078517276 0.011802691 -0.00017079549 -8.1496536 0 849000 -8.1496536 -8.1496536 0.00094511137 0.00040199644 0.0014112329 0.0010221047 -8.1496536 0 849100 -8.1496536 -8.1496536 2.2001258e-05 3.5214078e-05 8.3985451e-05 -5.3195755e-05 -8.1496536 0 849108 -8.1496536 -8.1496536 -0.00020620228 -0.00013316433 -0.00031576043 -0.00016968207 -8.1496536 0 Loop time of 11.6713 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 = -8.14946444679 -8.14965358696 -8.14965358696 Force two-norm initial, final = 0.0476684 1.05731e-06 Force max component initial, final = 0.0466878 8.51654e-07 Final line search alpha, max atom move = 1 8.51654e-07 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 95.36 Neigh | 0.0054493 | 0.0054493 | 0.0054493 | 0.0 | 0.05 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 0.90 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.01 Other | | 0.4291 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 849108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849108 -8.1528249 -8.1528249 -6.7111585 1.0536674 -0.14384475 -21.043298 -8.1528249 0 849200 -8.153108 -8.153108 0.63485276 0.77593936 0.8105457 0.31807322 -8.153108 0 849300 -8.1531089 -8.1531089 -0.019560209 -0.039174202 0.05475087 -0.074257297 -8.1531089 0 849400 -8.1531089 -8.1531089 -0.060448814 -0.063530245 -0.027034855 -0.090781342 -8.1531089 0 849500 -8.153109 -8.153109 -0.004797557 -0.0031912931 0.0043030418 -0.01550442 -8.153109 0 849600 -8.153109 -8.153109 -0.00042228453 -0.001020444 -0.0028263912 0.0025799815 -8.153109 0 849656 -8.153109 -8.153109 -0.00084902975 -0.0016514283 -0.00037160251 -0.00052405838 -8.153109 0 Loop time of 8.75436 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15282488494 -8.15310903988 -8.15310903988 Force two-norm initial, final = 0.0579351 4.90537e-06 Force max component initial, final = 0.0567551 4.45205e-06 Final line search alpha, max atom move = 1 4.45205e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3211 | 8.3211 | 8.3211 | 0.0 | 95.05 Neigh | 0.053038 | 0.053038 | 0.053038 | 0.0 | 0.61 Comm | 0.094164 | 0.094164 | 0.094164 | 0.0 | 1.08 Output | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.23 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.01 Other | | 0.2643 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 849656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849656 -8.156916 -8.156916 -7.9159901 1.0116297 -0.11034951 -24.649251 -8.156916 0 849700 -8.1572857 -8.1572857 1.3809768 2.2091856 0.91969404 1.0140509 -8.1572857 0 849800 -8.1573063 -8.1573063 0.20056259 0.36753946 -0.44584259 0.67999091 -8.1573063 0 849900 -8.1573101 -8.1573101 0.047418599 -0.12252089 0.53370636 -0.26892967 -8.1573101 0 850000 -8.1573124 -8.1573124 -0.0065773308 -0.046209591 -0.15856599 0.18504359 -8.1573124 0 850100 -8.1573139 -8.1573139 0.011161878 0.013227077 0.0094038256 0.010854731 -8.1573139 0 850200 -8.1573139 -8.1573139 0.0029315884 -0.0073996986 0.005557044 0.01063742 -8.1573139 0 850300 -8.1573139 -8.1573139 0.0002564873 3.972247e-05 0.00075018998 -2.0450535e-05 -8.1573139 0 850400 -8.1573139 -8.1573139 -7.5047411e-05 -0.00015838581 -0.00013477531 6.801889e-05 -8.1573139 0 850500 -8.1573139 -8.1573139 1.2326893e-07 2.9693436e-06 1.9129994e-06 -4.5125362e-06 -8.1573139 0 850515 -8.1573139 -8.1573139 8.3474199e-06 1.7320875e-05 1.392787e-05 -6.2064853e-06 -8.1573139 0 Loop time of 13.6716 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 = -8.15691602541 -8.15731388838 -8.15731388838 Force two-norm initial, final = 0.0678352 6.29481e-08 Force max component initial, final = 0.0664536 4.66722e-08 Final line search alpha, max atom move = 1 4.66722e-08 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.055 | 13.055 | 13.055 | 0.0 | 95.49 Neigh | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.38 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 1.10 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.16 Other | | 0.3922 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 850515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850515 -8.1617792 -8.1617792 -9.1203663 0.80608457 -0.032146752 -28.135037 -8.1617792 0 850600 -8.1623031 -8.1623031 1.1258834 -2.1466069 3.2955091 2.2287481 -8.1623031 0 850700 -8.1623082 -8.1623082 0.047271762 -0.064878384 0.064991068 0.1417026 -8.1623082 0 850800 -8.1623083 -8.1623083 0.049446978 0.12607371 0.061723704 -0.03945648 -8.1623083 0 850900 -8.1623083 -8.1623083 -0.0016269876 -0.0028999102 0.0030073437 -0.0049883961 -8.1623083 0 851000 -8.1623083 -8.1623083 -5.8821235e-05 -0.0031360786 0.0015688885 0.0013907264 -8.1623083 0 851100 -8.1623083 -8.1623083 0.00042782405 -0.0003008194 0.0014345974 0.00014969415 -8.1623083 0 851172 -8.1623083 -8.1623083 0.00042146487 0.00055346962 0.00028259479 0.00042833019 -8.1623083 0 Loop time of 10.52 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 = -8.16177916845 -8.16230833196 -8.16230833196 Force two-norm initial, final = 0.0773961 2.05266e-06 Force max component initial, final = 0.0758152 1.49053e-06 Final line search alpha, max atom move = 1 1.49053e-06 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8742 | 9.8742 | 9.8742 | 0.0 | 93.86 Neigh | 0.036249 | 0.036249 | 0.036249 | 0.0 | 0.34 Comm | 0.14355 | 0.14355 | 0.14355 | 0.0 | 1.36 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.21 Other | | 0.444 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 851172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851172 -8.1674349 -8.1674349 -10.28331 0.38140285 0.12027764 -31.351611 -8.1674349 0 851200 -8.1679971 -8.1679971 -0.90778121 1.2873696 -1.9478317 -2.0628815 -8.1679971 0 851300 -8.1681027 -8.1681027 -0.12856397 0.93660808 -0.82737073 -0.49492927 -8.1681027 0 851400 -8.1681061 -8.1681061 -0.0072204395 -0.062871624 -0.023682306 0.064892611 -8.1681061 0 851500 -8.1681062 -8.1681062 0.021956804 -0.024794592 0.0092329402 0.081432063 -8.1681062 0 851600 -8.1681063 -8.1681063 0.0023906933 -0.049063215 0.032324982 0.023910313 -8.1681063 0 851700 -8.1681063 -8.1681063 -0.00072119797 -0.0012201946 0.0011449417 -0.0020883409 -8.1681063 0 851800 -8.1681063 -8.1681063 -0.00019063696 -0.00045888441 -0.00078827954 0.00067525308 -8.1681063 0 851900 -8.1681063 -8.1681063 -1.3633252e-05 0.00042379099 -9.9529102e-05 -0.00036516164 -8.1681063 0 852000 -8.1681063 -8.1681063 -0.00032818097 -0.00046191106 -0.00011294777 -0.00040968408 -8.1681063 0 852007 -8.1681063 -8.1681063 -0.00024598705 -0.00016027956 -0.00035458973 -0.00022309187 -8.1681063 0 Loop time of 13.3533 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16743488032 -8.16810631054 -8.16810631054 Force two-norm initial, final = 0.0862198 1.22272e-06 Force max component initial, final = 0.0844377 9.54498e-07 Final line search alpha, max atom move = 1 9.54498e-07 Iterations, force evaluations = 835 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.799 | 12.799 | 12.799 | 0.0 | 95.85 Neigh | 0.094346 | 0.094346 | 0.094346 | 0.0 | 0.71 Comm | 0.10912 | 0.10912 | 0.10912 | 0.0 | 0.82 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.17 Other | | 0.3286 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 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 : 852007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852007 -8.1738542 -8.1738542 -11.328427 -0.34657992 0.397492 -34.036194 -8.1738542 0 852100 -8.1746562 -8.1746562 -0.6715913 -0.66053236 -0.40056803 -0.95367351 -8.1746562 0 852200 -8.1746618 -8.1746618 -0.046635758 0.08831584 -0.1444976 -0.083725518 -8.1746618 0 852300 -8.174662 -8.174662 -0.014802817 0.010986304 -0.0042793723 -0.051115382 -8.174662 0 852400 -8.1746623 -8.1746623 -0.0048413354 -0.087377149 0.078354258 -0.0055011153 -8.1746623 0 852500 -8.1746623 -8.1746623 0.0011750125 0.00042565832 0.0025013852 0.00059799401 -8.1746623 0 852600 -8.1746623 -8.1746623 0.0021568806 0.0040027889 0.0047902509 -0.002322398 -8.1746623 0 852700 -8.1746623 -8.1746623 -2.4202295e-05 0.00031034521 -4.2260095e-05 -0.000340692 -8.1746623 0 852723 -8.1746623 -8.1746623 -1.0992447e-07 -1.1287009e-05 1.0208916e-05 7.483195e-07 -8.1746623 0 Loop time of 11.5135 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17385422592 -8.17466233557 -8.17466233557 Force two-norm initial, final = 0.0936125 1.49472e-07 Force max component initial, final = 0.0916137 3.32172e-08 Final line search alpha, max atom move = 0.5 1.66086e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 94.15 Neigh | 0.16963 | 0.16963 | 0.16963 | 0.0 | 1.47 Comm | 0.084944 | 0.084944 | 0.084944 | 0.0 | 0.74 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.01 Other | | 0.4173 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 852723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852723 -8.1809047 -8.1809047 -12.128703 -1.5023429 0.86879849 -35.752565 -8.1809047 0 852800 -8.1818013 -8.1818013 0.16704097 0.21886962 0.11737807 0.16487522 -8.1818013 0 852900 -8.1818137 -8.1818137 -0.069297635 -0.29284934 -0.079000124 0.16395656 -8.1818137 0 853000 -8.181814 -8.181814 0.0014028115 -0.0049478948 0.058070292 -0.048913963 -8.181814 0 853100 -8.1818141 -8.1818141 0.00045329127 0.0057389937 -0.01420288 0.0098237604 -8.1818141 0 853200 -8.1818141 -8.1818141 -9.5851755e-05 -0.0003284736 0.00055125863 -0.0005103403 -8.1818141 0 853300 -8.1818141 -8.1818141 3.0945219e-05 0.00022176109 -0.0001207667 -8.1587337e-06 -8.1818141 0 853400 -8.1818141 -8.1818141 2.1584792e-06 8.6798434e-07 1.8798793e-06 3.727574e-06 -8.1818141 0 853500 -8.1818141 -8.1818141 1.4276637e-06 3.259475e-06 5.5504367e-07 4.6847252e-07 -8.1818141 0 853600 -8.1818141 -8.1818141 -1.9483504e-07 1.1287293e-07 -4.0237008e-07 -2.9500796e-07 -8.1818141 0 853643 -8.1818141 -8.1818141 -3.1347293e-09 -1.0317965e-07 9.1214944e-08 2.5605157e-09 -8.1818141 0 Loop time of 14.6871 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18090470748 -8.18181406722 -8.18181406722 Force two-norm initial, final = 0.0984444 3.91706e-10 Force max component initial, final = 0.096173 2.77337e-10 Final line search alpha, max atom move = 1 2.77337e-10 Iterations, force evaluations = 920 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 93.94 Neigh | 0.080256 | 0.080256 | 0.080256 | 0.0 | 0.55 Comm | 0.19462 | 0.19462 | 0.19462 | 0.0 | 1.33 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 0.01 Other | | 0.6125 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 853643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853643 -8.1882846 -8.1882846 -12.352364 -2.904898 1.633107 -35.785301 -8.1882846 0 853700 -8.1891741 -8.1891741 -1.4251438 -0.97704973 -2.3672278 -0.93115402 -8.1891741 0 853800 -8.1892105 -8.1892105 0.042040365 0.20911209 0.33508913 -0.41808013 -8.1892105 0 853900 -8.1892108 -8.1892108 0.056717038 0.060841673 0.043374477 0.065934963 -8.1892108 0 854000 -8.1892109 -8.1892109 -0.00029143693 0.010200267 -0.016856142 0.0057815639 -8.1892109 0 854100 -8.1892109 -8.1892109 0.00089913018 0.0020687704 0.00058382753 4.479262e-05 -8.1892109 0 854200 -8.1892109 -8.1892109 0.00025117721 0.00017725343 0.00019550512 0.00038077309 -8.1892109 0 854286 -8.1892109 -8.1892109 -4.8094446e-05 -4.4293842e-05 -3.2791365e-05 -6.7198132e-05 -8.1892109 0 Loop time of 10.335 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18828464515 -8.18921093613 -8.18921093613 Force two-norm initial, final = 0.0988489 2.74229e-07 Force max component initial, final = 0.0961989 1.80661e-07 Final line search alpha, max atom move = 1 1.80661e-07 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6696 | 9.6696 | 9.6696 | 0.0 | 93.56 Neigh | 0.11793 | 0.11793 | 0.11793 | 0.0 | 1.14 Comm | 0.066361 | 0.066361 | 0.066361 | 0.0 | 0.64 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.21 Other | | 0.4592 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 854286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854286 -8.1954406 -8.1954406 -11.692393 -4.6157749 2.8014034 -33.262807 -8.1954406 0 854300 -8.1960931 -8.1960931 -2.4039345 2.3166041 -3.1690726 -6.359335 -8.1960931 0 854400 -8.1962416 -8.1962416 -0.34825569 -1.2250045 -0.41145012 0.59168755 -8.1962416 0 854500 -8.1962477 -8.1962477 -0.042506166 -0.20697052 0.061135739 0.018316287 -8.1962477 0 854600 -8.196249 -8.196249 -0.087959827 -0.28578028 0.22128095 -0.19938015 -8.196249 0 854700 -8.1962496 -8.1962496 0.0081933948 0.019750842 0.025420089 -0.020590747 -8.1962496 0 854800 -8.1962496 -8.1962496 0.021572977 0.065466853 0.030886014 -0.031633935 -8.1962496 0 854900 -8.1962496 -8.1962496 0.00069580453 0.00061244331 0.0023989923 -0.00092402207 -8.1962496 0 854992 -8.1962496 -8.1962496 -8.5392657e-08 -4.1599767e-06 4.405701e-06 -5.0190234e-07 -8.1962496 0 Loop time of 11.4237 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19544063699 -8.1962496055 -8.1962496055 Force two-norm initial, final = 0.09267 2.23648e-07 Force max component initial, final = 0.089362 5.40125e-08 Final line search alpha, max atom move = 0.5 2.70062e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 93.91 Neigh | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.88 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.92 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.16 Other | | 0.4712 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 854992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854992 -8.2015482 -8.2015482 -9.7744074 -6.4197939 4.4409402 -27.344368 -8.2015482 0 855000 -8.2019126 -8.2019126 0.86647176 0.60521958 0.66491513 1.3292806 -8.2019126 0 855100 -8.202091 -8.202091 1.3556698 1.1073391 1.7202793 1.239391 -8.202091 0 855200 -8.2020952 -8.2020952 -0.13431799 -0.26133722 -0.072999131 -0.068617637 -8.2020952 0 855300 -8.2020954 -8.2020954 -0.024436483 -0.086551977 -0.0046325112 0.01787504 -8.2020954 0 855400 -8.2020954 -8.2020954 0.019772456 0.021442937 0.025609065 0.012265366 -8.2020954 0 855500 -8.2020954 -8.2020954 0.0048792573 0.0067991873 0.0069598809 0.00087870382 -8.2020954 0 855600 -8.2020955 -8.2020955 0.003687084 -0.0030034944 0.011763236 0.0023015108 -8.2020955 0 855700 -8.2020955 -8.2020955 0.0041717012 0.0044169541 0.0039992607 0.0040988886 -8.2020955 0 855800 -8.2020955 -8.2020955 7.6776212e-05 -7.4721345e-06 0.00013439879 0.00010340199 -8.2020955 0 855900 -8.2020955 -8.2020955 -0.00017717383 -0.00032755438 -0.00014872175 -5.5245366e-05 -8.2020955 0 855926 -8.2020955 -8.2020955 9.8883824e-09 -4.3556144e-05 1.0993965e-05 3.2591845e-05 -8.2020955 0 Loop time of 14.9416 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20154821596 -8.20209545126 -8.20209545126 Force two-norm initial, final = 0.0781342 1.58385e-07 Force max component initial, final = 0.0734211 1.16901e-07 Final line search alpha, max atom move = 1 1.16901e-07 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.972 | 13.972 | 13.972 | 0.0 | 93.51 Neigh | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.88 Comm | 0.18571 | 0.18571 | 0.18571 | 0.0 | 1.24 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.01 Other | | 0.6496 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 855926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855926 -8.2056826 -8.2056826 -6.5039133 -7.9318447 6.3954558 -17.975351 -8.2056826 0 856000 -8.2059122 -8.2059122 -0.13486704 0.14999987 0.13530665 -0.68990765 -8.2059122 0 856100 -8.2059154 -8.2059154 -0.12122214 0.056792332 0.053164086 -0.47362284 -8.2059154 0 856200 -8.2059162 -8.2059162 -0.18423245 -0.15728752 -0.22820135 -0.16720846 -8.2059162 0 856300 -8.2059178 -8.2059178 0.13398329 0.18158323 0.088766473 0.13160016 -8.2059178 0 856400 -8.2059183 -8.2059183 0.0088677917 -0.022096301 0.059116029 -0.010416353 -8.2059183 0 856500 -8.2059183 -8.2059183 -0.0053651731 -0.0062262993 -0.0026648783 -0.0072043417 -8.2059183 0 856600 -8.2059183 -8.2059183 -5.7660698e-05 0.00020379077 -0.00080145535 0.00042468248 -8.2059183 0 856604 -8.2059183 -8.2059183 -0.00023646757 -0.00035060968 -0.00040696435 4.8171314e-05 -8.2059183 0 Loop time of 10.8907 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 = -8.20568256563 -8.20591831345 -8.20591831345 Force two-norm initial, final = 0.0565532 1.5203e-06 Force max component initial, final = 0.0482439 1.09172e-06 Final line search alpha, max atom move = 1 1.09172e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 93.79 Neigh | 0.031795 | 0.031795 | 0.031795 | 0.0 | 0.29 Comm | 0.22135 | 0.22135 | 0.22135 | 0.0 | 2.03 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.4218 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 17 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 : 856604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856604 -8.2072785 -8.2072785 -2.5412746 -9.0719799 8.224392 -6.7762358 -8.2072785 0 856700 -8.2073159 -8.2073159 0.018033317 0.018143582 0.02349525 0.012461118 -8.2073159 0 856800 -8.207316 -8.207316 0.049009396 0.024257028 0.066281214 0.056489947 -8.207316 0 856900 -8.207316 -8.207316 0.016786383 -0.00064599087 0.030676199 0.020328941 -8.207316 0 857000 -8.207316 -8.207316 0.019624069 0.0085195053 0.019776783 0.030575918 -8.207316 0 857100 -8.207316 -8.207316 -0.00031491352 -0.00053134878 -0.0016091606 0.0011957688 -8.207316 0 857106 -8.207316 -8.207316 0.00053346613 0.00080141625 0.00055265913 0.00024632303 -8.207316 0 Loop time of 8.05103 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20727849342 -8.20731604144 -8.20731604144 Force two-norm initial, final = 0.0377838 3.03809e-06 Force max component initial, final = 0.0243417 2.15063e-06 Final line search alpha, max atom move = 1 2.15063e-06 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5798 | 7.5798 | 7.5798 | 0.0 | 94.15 Neigh | 0.0040815 | 0.0040815 | 0.0040815 | 0.0 | 0.05 Comm | 0.10023 | 0.10023 | 0.10023 | 0.0 | 1.24 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.037856 | 0.037856 | 0.037856 | 0.0 | 0.47 Other | | 0.3289 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 857106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857106 -8.206522 -8.206522 1.4737893 -8.9673582 9.421572 3.9671542 -8.206522 0 857200 -8.2065387 -8.2065387 0.042431026 0.066427685 0.030016959 0.030848434 -8.2065387 0 857300 -8.2065389 -8.2065389 0.002029063 -0.033160263 0.029885749 0.0093617031 -8.2065389 0 857400 -8.2065389 -8.2065389 -0.029979733 -0.01365751 -0.042291547 -0.033990143 -8.2065389 0 857500 -8.2065389 -8.2065389 -0.008346237 -0.01465715 -0.00358273 -0.0067988313 -8.2065389 0 857600 -8.2065389 -8.2065389 -0.0004178065 -0.00096655693 0.001792071 -0.0020789336 -8.2065389 0 857700 -8.2065389 -8.2065389 0.0019757958 0.0007726638 0.0032357832 0.0019189405 -8.2065389 0 857800 -8.2065389 -8.2065389 -2.009761e-05 -0.00069046954 0.00060454598 2.5630737e-05 -8.2065389 0 857833 -8.2065389 -8.2065389 0.00040749188 -7.2435279e-06 0.00075269591 0.00047702327 -8.2065389 0 Loop time of 11.5579 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 = -8.20652204601 -8.20653891963 -8.20653891963 Force two-norm initial, final = 0.0365659 2.57376e-06 Force max component initial, final = 0.0252772 2.019e-06 Final line search alpha, max atom move = 1 2.019e-06 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 94.36 Neigh | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.01 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 1.61 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.017887 | 0.017887 | 0.017887 | 0.0 | 0.15 Other | | 0.4474 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 857833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857833 -8.2041984 -8.2041984 4.3232446 -8.1385702 9.5398824 11.568422 -8.2041984 0 857900 -8.2042856 -8.2042856 -0.45784193 -0.44633897 -0.59903313 -0.32815369 -8.2042856 0 858000 -8.2042877 -8.2042877 0.13550525 0.12399525 0.11950215 0.16301836 -8.2042877 0 858100 -8.2042886 -8.2042886 0.03412125 0.022619339 -0.0068147232 0.086559134 -8.2042886 0 858200 -8.2042891 -8.2042891 0.063825771 0.11728713 0.037778706 0.03641148 -8.2042891 0 858300 -8.2042891 -8.2042891 -0.01442476 -0.017460176 -0.0014265518 -0.024387552 -8.2042891 0 858400 -8.2042892 -8.2042892 -0.0042261207 -0.0079040009 0.0012892473 -0.0060636084 -8.2042892 0 858500 -8.2042892 -8.2042892 -0.00073202034 -0.0016462342 0.00069327334 -0.0012431002 -8.2042892 0 858600 -8.2042892 -8.2042892 -0.00061162817 -0.00019737752 -0.0011178119 -0.00051969511 -8.2042892 0 858700 -8.2042892 -8.2042892 7.6896874e-07 -1.4198955e-05 -1.8236772e-05 3.4742633e-05 -8.2042892 0 858734 -8.2042892 -8.2042892 2.3432826e-06 2.9380913e-06 4.6700525e-06 -5.7829588e-07 -8.2042892 0 Loop time of 14.2898 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 = -8.20419842879 -8.20428915155 -8.20428915155 Force two-norm initial, final = 0.0463353 1.56191e-08 Force max component initial, final = 0.0310387 1.25295e-08 Final line search alpha, max atom move = 1 1.25295e-08 Iterations, force evaluations = 901 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.556 | 13.556 | 13.556 | 0.0 | 94.87 Neigh | 0.004029 | 0.004029 | 0.004029 | 0.0 | 0.03 Comm | 0.15114 | 0.15114 | 0.15114 | 0.0 | 1.06 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 0.5761 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 858734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858734 -8.2011998 -8.2011998 5.7233115 -6.9268057 8.8058238 15.290917 -8.2011998 0 858800 -8.2013477 -8.2013477 0.065298248 0.089902721 0.056401972 0.04959005 -8.2013477 0 858900 -8.2013494 -8.2013494 -0.035279288 -0.043008315 -0.050673417 -0.012156133 -8.2013494 0 859000 -8.2013495 -8.2013495 -0.00099400351 -0.0011148619 -0.0010034226 -0.00086372608 -8.2013495 0 859100 -8.2013495 -8.2013495 4.0925588e-05 7.7614183e-05 6.228534e-05 -1.7122758e-05 -8.2013495 0 859118 -8.2013495 -8.2013495 3.5424745e-05 6.6356275e-05 5.4443704e-05 -1.4525745e-05 -8.2013495 0 Loop time of 6.09351 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 = -8.20119981299 -8.20134945379 -8.20134945379 Force two-norm initial, final = 0.0517435 3.24212e-07 Force max component initial, final = 0.0410329 1.78139e-07 Final line search alpha, max atom move = 1 1.78139e-07 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8298 | 5.8298 | 5.8298 | 0.0 | 95.67 Neigh | 0.066714 | 0.066714 | 0.066714 | 0.0 | 1.09 Comm | 0.035031 | 0.035031 | 0.035031 | 0.0 | 0.57 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.01 Other | | 0.161 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 859118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859118 -8.19818 -8.19818 5.9109733 -5.6114361 7.5400147 15.804341 -8.19818 0 859200 -8.1983354 -8.1983354 -0.46644102 -0.78608766 -0.67880458 0.065569181 -8.1983354 0 859300 -8.1983364 -8.1983364 0.055831136 0.040368598 0.10267818 0.024446625 -8.1983364 0 859400 -8.1983364 -8.1983364 -0.01455116 -0.015123452 -0.025709392 -0.0028206372 -8.1983364 0 859500 -8.1983364 -8.1983364 2.0184287e-05 -4.6177168e-05 2.6707815e-05 8.0022214e-05 -8.1983364 0 859600 -8.1983364 -8.1983364 0.00053087986 0.00049780409 0.0005583378 0.00053649769 -8.1983364 0 859689 -8.1983364 -8.1983364 -1.3603616e-05 -1.3331761e-05 -1.2765995e-05 -1.4713091e-05 -8.1983364 0 Loop time of 9.1104 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 = -8.19817999434 -8.1983363936 -8.1983363936 Force two-norm initial, final = 0.0503059 6.36535e-08 Force max component initial, final = 0.0424197 3.94885e-08 Final line search alpha, max atom move = 1 3.94885e-08 Iterations, force evaluations = 571 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5093 | 8.5093 | 8.5093 | 0.0 | 93.40 Neigh | 0.044857 | 0.044857 | 0.044857 | 0.0 | 0.49 Comm | 0.078655 | 0.078655 | 0.078655 | 0.0 | 0.86 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.24 Other | | 0.4558 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 859689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859689 -8.195534 -8.195534 5.2994498 -4.286448 6.0388886 14.145909 -8.195534 0 859700 -8.1956339 -8.1956339 -0.77905497 -1.0453526 -0.84842653 -0.44338573 -8.1956339 0 859800 -8.1956556 -8.1956556 0.073969106 -0.28085622 0.14360784 0.35915569 -8.1956556 0 859900 -8.1956572 -8.1956572 0.056023865 -0.0060113623 0.054165802 0.11991716 -8.1956572 0 860000 -8.1956578 -8.1956578 -0.074411393 -0.18633298 -0.17409043 0.13718923 -8.1956578 0 860100 -8.1956582 -8.1956582 0.055010052 0.051989257 0.037474439 0.07556646 -8.1956582 0 860200 -8.1956583 -8.1956583 -0.011477266 -0.024873414 -0.0095311155 -2.726814e-05 -8.1956583 0 860300 -8.1956583 -8.1956583 -0.0022152091 -0.003405292 -0.007937195 0.0046968598 -8.1956583 0 860400 -8.1956583 -8.1956583 -2.3033521e-05 -0.00026624243 0.00026400827 -6.6866406e-05 -8.1956583 0 860446 -8.1956583 -8.1956583 1.3763679e-07 -1.0952023e-05 -1.7575502e-07 1.1540688e-05 -8.1956583 0 Loop time of 12.0219 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19553402886 -8.19565828612 -8.19565828612 Force two-norm initial, final = 0.0437309 6.00485e-07 Force max component initial, final = 0.0379768 1.39272e-07 Final line search alpha, max atom move = 0.5 6.96361e-08 Iterations, force evaluations = 757 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 95.65 Neigh | 0.0082397 | 0.0082397 | 0.0082397 | 0.0 | 0.07 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 0.85 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.18 Other | | 0.3908 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 860446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860446 -8.1934753 -8.1934753 4.1670561 -3.0607775 4.4122046 11.149741 -8.1934753 0 860500 -8.1935511 -8.1935511 0.22427921 0.52215148 -0.051281386 0.20196752 -8.1935511 0 860600 -8.1935526 -8.1935526 0.008228266 0.0070682767 0.023606243 -0.0059897219 -8.1935526 0 860700 -8.1935526 -8.1935526 -0.00030910188 0.0018351091 -0.005677377 0.0029149622 -8.1935526 0 860703 -8.1935526 -8.1935526 0.00026209988 0.0012317374 -0.00076376563 0.0003183279 -8.1935526 0 Loop time of 4.06623 on 1 procs for 257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19347525805 -8.19355258121 -8.19355258121 Force two-norm initial, final = 0.0339161 4.40577e-06 Force max component initial, final = 0.0299394 3.30822e-06 Final line search alpha, max atom move = 1 3.30822e-06 Iterations, force evaluations = 257 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9059 | 3.9059 | 3.9059 | 0.0 | 96.06 Neigh | 0.020374 | 0.020374 | 0.020374 | 0.0 | 0.50 Comm | 0.070591 | 0.070591 | 0.070591 | 0.0 | 1.74 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Other | | 0.06876 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 860703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860703 -8.1921096 -8.1921096 2.7573004 -1.9297167 2.7877189 7.4138989 -8.1921096 0 860800 -8.1921437 -8.1921437 0.070766708 0.19413407 -0.18226142 0.20042748 -8.1921437 0 860900 -8.1921441 -8.1921441 -0.051279344 -0.031808031 -0.075518818 -0.046511182 -8.1921441 0 861000 -8.1921442 -8.1921442 -0.017687827 0.042743667 -0.072334317 -0.02347283 -8.1921442 0 861100 -8.1921443 -8.1921443 -0.0026149436 -0.0013718814 -0.018451414 0.011978464 -8.1921443 0 861200 -8.1921443 -8.1921443 0.0009406254 0.00054544944 0.0013423817 0.00093404503 -8.1921443 0 861300 -8.1921443 -8.1921443 -0.00011131499 -0.00035548043 0.00012746053 -0.00010592507 -8.1921443 0 861400 -8.1921443 -8.1921443 -4.6519031e-05 5.3959698e-06 -1.2909728e-05 -0.00013204333 -8.1921443 0 861421 -8.1921443 -8.1921443 -1.0911329e-07 2.3190881e-06 4.7536149e-07 -3.1217895e-06 -8.1921443 0 Loop time of 11.4022 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19210959421 -8.1921443311 -8.1921443311 Force two-norm initial, final = 0.0223559 3.75562e-08 Force max component initial, final = 0.0199111 8.38388e-09 Final line search alpha, max atom move = 0.5 4.19194e-09 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 92.89 Neigh | 0.023142 | 0.023142 | 0.023142 | 0.0 | 0.20 Comm | 0.16462 | 0.16462 | 0.16462 | 0.0 | 1.44 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.01 Other | | 0.6213 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 861421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861421 -8.1914871 -8.1914871 1.2653133 -0.872423 1.2535167 3.4148462 -8.1914871 0 861500 -8.1914947 -8.1914947 -0.041785761 -0.024780286 -0.043486944 -0.057090052 -8.1914947 0 861600 -8.1914947 -8.1914947 -0.0062518296 -5.7873464e-05 -0.0044758823 -0.014221733 -8.1914947 0 861700 -8.1914947 -8.1914947 3.5252795e-05 0.00082613989 9.0623088e-05 -0.00081100459 -8.1914947 0 861795 -8.1914947 -8.1914947 4.5423894e-05 6.7163209e-05 3.0521987e-05 3.8586487e-05 -8.1914947 0 Loop time of 5.91947 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19148711287 -8.19149470879 -8.19149470879 Force two-norm initial, final = 0.0102658 2.42042e-07 Force max component initial, final = 0.00917212 1.80409e-07 Final line search alpha, max atom move = 0.5 9.02047e-08 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5802 | 5.5802 | 5.5802 | 0.0 | 94.27 Neigh | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.05 Comm | 0.091196 | 0.091196 | 0.091196 | 0.0 | 1.54 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.021181 | 0.021181 | 0.021181 | 0.0 | 0.36 Other | | 0.2241 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 861795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861795 -8.1916272 -8.1916272 -0.24752226 0.13552768 -0.23265368 -0.64544077 -8.1916272 0 861800 -8.1916273 -8.1916273 0.017033106 0.096914259 0.11598549 -0.16180043 -8.1916273 0 861900 -8.1916274 -8.1916274 2.8707262e-07 0.00033267668 0.00023030264 -0.0005621181 -8.1916274 0 862000 -8.1916274 -8.1916274 -0.00015388162 -0.00014260046 -0.00025586635 -6.3178048e-05 -8.1916274 0 862100 -8.1916274 -8.1916274 1.2011164e-06 7.308317e-07 1.160858e-06 1.7116593e-06 -8.1916274 0 862200 -8.1916274 -8.1916274 9.6014303e-08 9.6899747e-08 1.0978266e-07 8.1360497e-08 -8.1916274 0 862288 -8.1916274 -8.1916274 1.788743e-10 2.5270686e-10 7.1839173e-11 2.1207688e-10 -8.1916274 0 Loop time of 7.84655 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19162716185 -8.19162738163 -8.19162738163 Force two-norm initial, final = 0.0019075 9.20426e-13 Force max component initial, final = 0.00173371 6.78786e-13 Final line search alpha, max atom move = 1 6.78786e-13 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.536 | 7.536 | 7.536 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095397 | 0.095397 | 0.095397 | 0.0 | 1.22 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.01 Other | | 0.2139 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 862288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862288 -8.1925264 -8.1925264 -1.7174323 1.1199233 -1.6802697 -4.5919505 -8.1925264 0 862300 -8.1925373 -8.1925373 0.040178952 1.2131295 -0.25170527 -0.84088733 -8.1925373 0 862400 -8.1925397 -8.1925397 0.030489301 0.027764684 0.047982511 0.015720708 -8.1925397 0 862500 -8.1925398 -8.1925398 -0.0017261287 0.0035297116 -0.0063445041 -0.0023635937 -8.1925398 0 862575 -8.1925398 -8.1925398 -0.001481071 -0.0015805018 -0.0022145225 -0.0006481887 -8.1925398 0 Loop time of 4.54897 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19252644559 -8.19253976915 -8.19253976915 Force two-norm initial, final = 0.0137413 7.65159e-06 Force max component initial, final = 0.0123343 5.94798e-06 Final line search alpha, max atom move = 1 5.94798e-06 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2475 | 4.2475 | 4.2475 | 0.0 | 93.37 Neigh | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.03 Comm | 0.092249 | 0.092249 | 0.092249 | 0.0 | 2.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.01 Other | | 0.2072 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 862575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862575 -8.1941569 -8.1941569 -3.0845825 2.1084988 -3.1038145 -8.2584319 -8.1941569 0 862600 -8.194198 -8.194198 -1.4931185 -0.64955654 -2.5302344 -1.2995646 -8.194198 0 862700 -8.1942012 -8.1942012 0.037256992 0.035290097 0.062352931 0.014127947 -8.1942012 0 862800 -8.1942013 -8.1942013 -0.019074952 -0.011712729 -0.02343549 -0.022076637 -8.1942013 0 862900 -8.1942013 -8.1942013 0.010022206 0.0022112695 0.012001988 0.015853361 -8.1942013 0 863000 -8.1942013 -8.1942013 -0.00050427074 -0.00044699956 -0.0006385667 -0.00042724594 -8.1942013 0 863100 -8.1942013 -8.1942013 -0.00051131742 -0.00093022893 0.00044407394 -0.0010477973 -8.1942013 0 863200 -8.1942013 -8.1942013 -2.0816674e-06 2.4617903e-06 -3.2414988e-06 -5.4652937e-06 -8.1942013 0 863209 -8.1942013 -8.1942013 1.0427699e-06 -1.8421751e-06 1.3635464e-06 3.6069384e-06 -8.1942013 0 Loop time of 10.0686 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19415691735 -8.19420129035 -8.19420129035 Force two-norm initial, final = 0.0248519 1.36479e-08 Force max component initial, final = 0.0221811 9.68798e-09 Final line search alpha, max atom move = 1 9.68798e-09 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.416 | 9.416 | 9.416 | 0.0 | 93.52 Neigh | 0.087184 | 0.087184 | 0.087184 | 0.0 | 0.87 Comm | 0.084859 | 0.084859 | 0.084859 | 0.0 | 0.84 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.01 Other | | 0.479 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 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 : 863209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863209 -8.1964493 -8.1964493 -4.3233501 3.0599292 -4.5178788 -11.512101 -8.1964493 0 863300 -8.1965348 -8.1965348 0.24016809 0.29417392 0.13992218 0.28640816 -8.1965348 0 863400 -8.1965365 -8.1965365 -0.018467481 -0.10335018 -0.014286847 0.062234581 -8.1965365 0 863500 -8.1965368 -8.1965368 -0.038094379 -0.057102142 -0.068288279 0.011107285 -8.1965368 0 863600 -8.196537 -8.196537 0.0087107828 0.040563677 0.014324162 -0.02875549 -8.196537 0 863700 -8.196537 -8.196537 -0.018382859 -0.011934632 -0.010246897 -0.032967047 -8.196537 0 863800 -8.196537 -8.196537 -0.00010427194 -0.00077196415 0.00039607289 6.3075435e-05 -8.196537 0 863900 -8.196537 -8.196537 0.001294799 0.00057645286 0.0016841466 0.0016237976 -8.196537 0 864000 -8.196537 -8.196537 -3.9929426e-05 1.4755383e-05 0.00018757279 -0.00032211645 -8.196537 0 864100 -8.196537 -8.196537 3.8428799e-05 3.5492501e-05 6.0013085e-05 1.9780811e-05 -8.196537 0 864200 -8.196537 -8.196537 3.0899153e-06 7.237869e-06 -4.4064642e-05 4.6096519e-05 -8.196537 0 864300 -8.196537 -8.196537 2.8756421e-08 -1.5853571e-07 4.4750833e-06 -4.2302784e-06 -8.196537 0 864390 -8.196537 -8.196537 1.7066045e-06 2.7521161e-06 1.493636e-06 8.7406133e-07 -8.196537 0 Loop time of 18.7246 on 1 procs for 1181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19644933386 -8.19653701503 -8.19653701503 Force two-norm initial, final = 0.0348922 8.88771e-09 Force max component initial, final = 0.030916 7.389e-09 Final line search alpha, max atom move = 1 7.389e-09 Iterations, force evaluations = 1181 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.815 | 17.815 | 17.815 | 0.0 | 95.14 Neigh | 0.047633 | 0.047633 | 0.047633 | 0.0 | 0.25 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.82 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.018885 | 0.018885 | 0.018885 | 0.0 | 0.10 Other | | 0.688 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 864390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864390 -8.1992637 -8.1992637 -5.2341508 4.1086115 -5.9121408 -13.898923 -8.1992637 0 864400 -8.1993517 -8.1993517 1.0555318 4.9310658 3.4982276 -5.2626981 -8.1993517 0 864500 -8.199394 -8.199394 -0.0058458984 0.03088858 -0.042293864 -0.0061324121 -8.199394 0 864600 -8.1993941 -8.1993941 -0.082411573 -0.043587456 -0.09183564 -0.11181162 -8.1993941 0 864700 -8.1993941 -8.1993941 -0.0045327182 0.021395262 -0.034431285 -0.00056213131 -8.1993941 0 864800 -8.1993941 -8.1993941 -0.00043058034 0.0025152584 0.0042627644 -0.0080697639 -8.1993941 0 864900 -8.1993941 -8.1993941 -0.00019664602 -0.00035790567 -0.00029894049 6.6908108e-05 -8.1993941 0 865000 -8.1993941 -8.1993941 7.4038827e-05 0.00010320132 8.2635169e-05 3.6279991e-05 -8.1993941 0 865100 -8.1993941 -8.1993941 7.3885613e-08 -3.5553081e-06 -3.3446022e-06 7.1215672e-06 -8.1993941 0 865101 -8.1993941 -8.1993941 7.3885613e-08 -3.5553081e-06 -3.3446022e-06 7.1215672e-06 -8.1993941 0 Loop time of 11.3218 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19926371638 -8.19939412873 -8.19939412873 Force two-norm initial, final = 0.0428445 2.74368e-08 Force max component initial, final = 0.037319 1.91225e-08 Final line search alpha, max atom move = 0.5 9.56124e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 93.11 Neigh | 0.006794 | 0.006794 | 0.006794 | 0.0 | 0.06 Comm | 0.23876 | 0.23876 | 0.23876 | 0.0 | 2.11 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.017781 | 0.017781 | 0.017781 | 0.0 | 0.16 Other | | 0.5163 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 865101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865101 -8.2023429 -8.2023429 -5.5877885 5.3044703 -7.1893903 -14.878445 -8.2023429 0 865200 -8.2024952 -8.2024952 0.23188813 0.11467114 0.16823771 0.41275554 -8.2024952 0 865300 -8.2024956 -8.2024956 -0.023062655 -0.060608656 -0.026305697 0.017726389 -8.2024956 0 865400 -8.2024956 -8.2024956 -3.0601894e-05 -0.034658923 0.02796201 0.0066051075 -8.2024956 0 865500 -8.2024957 -8.2024957 -0.0005382616 -0.008866089 0.0099607608 -0.0027094565 -8.2024957 0 865600 -8.2024957 -8.2024957 0.0069024412 0.0026373505 0.014605442 0.0034645313 -8.2024957 0 865700 -8.2024957 -8.2024957 0.0037752987 -0.0035237614 0.009971857 0.0048778005 -8.2024957 0 865800 -8.2024957 -8.2024957 -0.0013778692 -0.00073662696 -0.0022370413 -0.0011599395 -8.2024957 0 865878 -8.2024957 -8.2024957 -3.5487735e-05 -2.466635e-05 -8.0602274e-05 -1.1945808e-06 -8.2024957 0 Loop time of 12.3795 on 1 procs for 777 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20234287987 -8.20249567802 -8.20249567802 Force two-norm initial, final = 0.0474475 3.77693e-07 Force max component initial, final = 0.0399403 2.16345e-07 Final line search alpha, max atom move = 1 2.16345e-07 Iterations, force evaluations = 777 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.536 | 11.536 | 11.536 | 0.0 | 93.19 Neigh | 0.064096 | 0.064096 | 0.064096 | 0.0 | 0.52 Comm | 0.18826 | 0.18826 | 0.18826 | 0.0 | 1.52 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.01 Other | | 0.5888 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 865878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865878 -8.2052437 -8.2052437 -5.1586641 6.56577 -8.3009387 -13.740824 -8.2052437 0 865900 -8.2053625 -8.2053625 1.0653723 1.255879 1.0213283 0.91890946 -8.2053625 0 866000 -8.205376 -8.205376 -0.16404645 -0.0074336814 -0.098196381 -0.38650929 -8.205376 0 866100 -8.2053768 -8.2053768 0.080227874 0.13289277 0.011152908 0.096637943 -8.2053768 0 866200 -8.2053769 -8.2053769 -0.074775322 -0.1450669 0.02930216 -0.10856122 -8.2053769 0 866300 -8.205377 -8.205377 0.027752835 0.069130601 0.041171008 -0.027043103 -8.205377 0 866400 -8.205377 -8.205377 -0.0019849355 -0.00023363736 0.0092137135 -0.014934883 -8.205377 0 866500 -8.205377 -8.205377 -0.0035304062 -0.0002722457 -0.0039437575 -0.0063752153 -8.205377 0 866600 -8.205377 -8.205377 -1.580764e-05 -3.0502009e-05 -3.1176326e-06 -1.3803278e-05 -8.205377 0 866615 -8.205377 -8.205377 8.7238622e-07 2.1346099e-05 6.1916278e-05 -8.0645218e-05 -8.205377 0 Loop time of 11.647 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20524369589 -8.20537704697 -8.20537704697 Force two-norm initial, final = 0.0472966 4.67112e-07 Force max component initial, final = 0.036878 2.16451e-07 Final line search alpha, max atom move = 0.5 1.08225e-07 Iterations, force evaluations = 737 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 95.51 Neigh | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.19 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 1.07 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.3747 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 866615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866615 -8.2072891 -8.2072891 -3.5340556 7.8902921 -9.0010544 -9.4914044 -8.2072891 0 866700 -8.2073552 -8.2073552 0.028329581 -0.13100534 -0.011815018 0.22780911 -8.2073552 0 866800 -8.2073561 -8.2073561 -0.10424435 -0.13373509 -0.06378955 -0.11520843 -8.2073561 0 866900 -8.2073562 -8.2073562 0.022904682 0.05717675 0.078026211 -0.066488916 -8.2073562 0 867000 -8.2073563 -8.2073563 -0.0018034324 -0.0037725274 -0.0061425366 0.0045047669 -8.2073563 0 867100 -8.2073563 -8.2073563 0.00017148155 -0.00057856158 -0.0019339305 0.0030269368 -8.2073563 0 867200 -8.2073563 -8.2073563 0.0025504774 0.0014648775 -0.0011218411 0.0073083957 -8.2073563 0 867286 -8.2073563 -8.2073563 -0.00065005175 -0.00070537938 -0.0010738745 -0.0001709014 -8.2073563 0 Loop time of 10.6273 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20728910692 -8.20735627563 -8.20735627563 Force two-norm initial, final = 0.0414029 3.66483e-06 Force max component initial, final = 0.025468 2.88173e-06 Final line search alpha, max atom move = 1 2.88173e-06 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5749 | 9.5749 | 9.5749 | 0.0 | 90.10 Neigh | 0.046248 | 0.046248 | 0.046248 | 0.0 | 0.44 Comm | 0.24093 | 0.24093 | 0.24093 | 0.0 | 2.27 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.01 Other | | 0.7635 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 867286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867286 -8.2076206 -8.2076206 -0.47878703 9.0254747 -9.1270876 -1.3347482 -8.2076206 0 867300 -8.2076282 -8.2076282 0.1065569 -0.18955941 0.052415999 0.4568141 -8.2076282 0 867400 -8.2076284 -8.2076284 -0.0010757725 -0.00041306107 -0.0092231787 0.0064089223 -8.2076284 0 867500 -8.2076284 -8.2076284 -0.00075453839 -0.0015890681 -0.00096325198 0.0002887049 -8.2076284 0 867600 -8.2076284 -8.2076284 -0.00049817992 -0.00074574184 -0.00056756044 -0.00018123747 -8.2076284 0 867700 -8.2076284 -8.2076284 0.0014693683 0.0017149744 0.0014646795 0.0012284509 -8.2076284 0 867800 -8.2076284 -8.2076284 -2.6833968e-05 -1.9534807e-05 -3.6684616e-05 -2.4282482e-05 -8.2076284 0 867900 -8.2076284 -8.2076284 2.437727e-07 -6.5456297e-07 4.8915863e-07 8.9672244e-07 -8.2076284 0 867998 -8.2076284 -8.2076284 -6.2905167e-09 -6.8501972e-09 -4.8015944e-09 -7.2197586e-09 -8.2076284 0 Loop time of 11.2122 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20762058271 -8.20762838573 -8.20762838573 Force two-norm initial, final = 0.0346333 1.16351e-10 Force max component initial, final = 0.0244871 2.93673e-11 Final line search alpha, max atom move = 0.5 1.46836e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22584 | 0.22584 | 0.22584 | 0.0 | 2.01 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.19 Other | | 0.2861 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 867998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867998 -8.2054934 -8.2054934 3.9309243 9.5697958 -8.3281489 10.551126 -8.2054934 0 868000 -8.2055031 -8.2055031 -0.047490537 0.23282261 0.68219496 -1.0574892 -8.2055031 0 868100 -8.2055688 -8.2055688 0.010792817 0.1407761 0.25557473 -0.36397238 -8.2055688 0 868200 -8.2055695 -8.2055695 0.0026844319 -0.009031184 0.011431586 0.0056528935 -8.2055695 0 868300 -8.2055695 -8.2055695 0.0040027841 0.025848763 -0.009125218 -0.004715193 -8.2055695 0 868400 -8.2055695 -8.2055695 5.081593e-05 0.00011688446 0.00083509564 -0.00079953231 -8.2055695 0 868500 -8.2055695 -8.2055695 -0.00058543545 -0.00029036102 -0.0012439356 -0.00022200975 -8.2055695 0 868600 -8.2055695 -8.2055695 3.1012345e-06 2.3775371e-06 2.1150571e-06 4.8111094e-06 -8.2055695 0 868612 -8.2055695 -8.2055695 -3.014177e-06 -3.5287651e-06 -2.5165448e-06 -2.9972211e-06 -8.2055695 0 Loop time of 9.89458 on 1 procs for 614 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20549336307 -8.20556954222 -8.20556954222 Force two-norm initial, final = 0.0447459 1.42168e-08 Force max component initial, final = 0.0283072 9.4665e-09 Final line search alpha, max atom move = 1 9.4665e-09 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0984 | 9.0984 | 9.0984 | 0.0 | 91.95 Neigh | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.23 Comm | 0.21822 | 0.21822 | 0.21822 | 0.0 | 2.21 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.22 Other | | 0.533 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 868612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868612 -8.2007559 -8.2007559 8.8075218 9.1013457 -6.7828538 24.104074 -8.2007559 0 868700 -8.2011002 -8.2011002 -0.074304484 0.19487306 0.60404164 -1.0218282 -8.2011002 0 868800 -8.2011055 -8.2011055 0.010964181 -0.042872886 -0.028616342 0.10438177 -8.2011055 0 868900 -8.2011057 -8.2011057 -0.0040621911 0.024757197 -0.017722059 -0.019221712 -8.2011057 0 869000 -8.2011058 -8.2011058 0.015760601 -0.027737387 0.066919323 0.0080998667 -8.2011058 0 869100 -8.2011058 -8.2011058 -0.0030864521 -0.006131717 0.0044882963 -0.0076159355 -8.2011058 0 869200 -8.2011058 -8.2011058 0.0031246375 0.00024491588 0.0075280516 0.001600945 -8.2011058 0 869300 -8.2011058 -8.2011058 -0.0012266442 -0.00092487326 -0.00039501407 -0.0023600452 -8.2011058 0 869400 -8.2011058 -8.2011058 -1.0941509e-05 0.0001712505 -1.2158418e-05 -0.00019191661 -8.2011058 0 869489 -8.2011058 -8.2011058 -0.00013383345 -7.9109921e-05 -0.00016986045 -0.00015252998 -8.2011058 0 Loop time of 14.2377 on 1 procs for 877 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 = -8.20075593992 -8.20110583067 -8.20110583067 Force two-norm initial, final = 0.0730108 6.58486e-07 Force max component initial, final = 0.064677 4.56012e-07 Final line search alpha, max atom move = 1 4.56012e-07 Iterations, force evaluations = 877 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 93.44 Neigh | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.77 Comm | 0.29477 | 0.29477 | 0.29477 | 0.0 | 2.07 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 0.01 Other | | 0.5276 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 869489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869489 -8.194077 -8.194077 12.951656 7.7346938 -4.899938 36.020214 -8.194077 0 869500 -8.1946562 -8.1946562 2.5179214 -8.1081354 0.39737788 15.264522 -8.1946562 0 869600 -8.1948048 -8.1948048 -0.002561169 -0.014254257 -0.012788061 0.019358811 -8.1948048 0 869700 -8.1948051 -8.1948051 -0.010327162 -0.048073112 -0.031773349 0.048864975 -8.1948051 0 869800 -8.1948052 -8.1948052 -0.0039144524 -0.01319253 -0.0095194986 0.010968672 -8.1948052 0 869900 -8.1948052 -8.1948052 -0.00519133 -0.003085982 -0.00075248074 -0.011735527 -8.1948052 0 869996 -8.1948052 -8.1948052 -0.00064710544 -0.00061688652 -0.00040660601 -0.00091782379 -8.1948052 0 Loop time of 8.08422 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 = -8.19407697367 -8.1948051815 -8.1948051815 Force two-norm initial, final = 0.102137 3.21752e-06 Force max component initial, final = 0.0966814 2.46321e-06 Final line search alpha, max atom move = 1 2.46321e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5625 | 7.5625 | 7.5625 | 0.0 | 93.55 Neigh | 0.051758 | 0.051758 | 0.051758 | 0.0 | 0.64 Comm | 0.17895 | 0.17895 | 0.17895 | 0.0 | 2.21 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.01 Other | | 0.2898 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 869996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869996 -8.1865251 -8.1865251 15.409336 5.6830013 -3.1718342 43.716842 -8.1865251 0 870000 -8.1866856 -8.1866856 -21.752733 -38.016786 -39.663709 12.422296 -8.1866856 0 870100 -8.1875338 -8.1875338 -0.49292327 -0.83353428 0.10738427 -0.75261979 -8.1875338 0 870200 -8.1875417 -8.1875417 0.037645878 -0.078170138 0.1799665 0.011141273 -8.1875417 0 870300 -8.1875421 -8.1875421 0.055485558 -0.068162584 0.072354613 0.16226465 -8.1875421 0 870400 -8.1875422 -8.1875422 -0.011749897 0.0070899922 0.0048314069 -0.047171091 -8.1875422 0 870500 -8.1875423 -8.1875423 -0.012794518 -0.0024490088 -0.010794694 -0.025139852 -8.1875423 0 870600 -8.1875423 -8.1875423 -0.0063762396 0.00073709609 -0.013939678 -0.0059261371 -8.1875423 0 870700 -8.1875423 -8.1875423 0.00027955537 -0.0013263934 0.0047574194 -0.0025923599 -8.1875423 0 870800 -8.1875423 -8.1875423 -0.0022546111 -0.0029036824 -0.003303933 -0.00055621801 -8.1875423 0 870900 -8.1875423 -8.1875423 2.523866e-05 3.7932875e-05 4.1617227e-05 -3.834123e-06 -8.1875423 0 871000 -8.1875423 -8.1875423 -2.7703495e-05 -5.231744e-05 -5.2134932e-05 2.1341887e-05 -8.1875423 0 871051 -8.1875423 -8.1875423 -1.7822051e-07 -4.1905355e-07 -3.9298499e-07 2.7737699e-07 -8.1875423 0 Loop time of 16.8663 on 1 procs for 1055 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 = -8.18652508424 -8.18754229868 -8.18754229868 Force two-norm initial, final = 0.121548 2.70104e-09 Force max component initial, final = 0.117395 1.12606e-09 Final line search alpha, max atom move = 0.5 5.63031e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.564 | 15.564 | 15.564 | 0.0 | 92.28 Neigh | 0.21761 | 0.21761 | 0.21761 | 0.0 | 1.29 Comm | 0.24451 | 0.24451 | 0.24451 | 0.0 | 1.45 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0022635 | 0.0022635 | 0.0022635 | 0.0 | 0.01 Other | | 0.8378 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 871051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871051 -8.1789873 -8.1789873 16.13092 3.5387882 -1.8574147 46.711388 -8.1789873 0 871100 -8.1800614 -8.1800614 0.78236187 1.5373218 -0.74623742 1.5560012 -8.1800614 0 871200 -8.1801077 -8.1801077 -0.094749302 -0.067644363 -0.12650089 -0.090102657 -8.1801077 0 871300 -8.180108 -8.180108 -0.039718331 -0.040769192 -0.045631092 -0.032754709 -8.180108 0 871400 -8.1801082 -8.1801082 -0.024242398 -0.007881517 -0.03519244 -0.029653236 -8.1801082 0 871500 -8.1801083 -8.1801083 0.017020895 0.015917929 0.02077824 0.014366515 -8.1801083 0 871600 -8.1801083 -8.1801083 0.0012139823 0.00018746919 0.0046506394 -0.0011961618 -8.1801083 0 871695 -8.1801083 -8.1801083 -0.00010338155 0.00015041101 -0.0008402834 0.00037972775 -8.1801083 0 Loop time of 10.3263 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 = -8.17898731758 -8.18010825437 -8.18010825437 Force two-norm initial, final = 0.128937 2.54659e-06 Force max component initial, final = 0.125509 2.25914e-06 Final line search alpha, max atom move = 1 2.25914e-06 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4268 | 9.4268 | 9.4268 | 0.0 | 91.29 Neigh | 0.077578 | 0.077578 | 0.077578 | 0.0 | 0.75 Comm | 0.2333 | 0.2333 | 0.2333 | 0.0 | 2.26 Output | 0.020566 | 0.020566 | 0.020566 | 0.0 | 0.20 Modify | 0.021821 | 0.021821 | 0.021821 | 0.0 | 0.21 Other | | 0.5462 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 871695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871695 -8.1719733 -8.1719733 15.532242 1.6317561 -0.97601077 45.940982 -8.1719733 0 871700 -8.1725776 -8.1725776 -49.024869 -56.430306 -58.233224 -32.411077 -8.1725776 0 871800 -8.1730322 -8.1730322 -0.074798303 0.27998097 -0.20188093 -0.30249495 -8.1730322 0 871900 -8.1730379 -8.1730379 0.043209242 0.083828354 0.02263983 0.023159544 -8.1730379 0 872000 -8.1730382 -8.1730382 0.070848792 0.062775054 0.080482874 0.069288448 -8.1730382 0 872100 -8.1730385 -8.1730385 -0.0075490632 -0.0047742499 -0.0033518438 -0.014521096 -8.1730385 0 872200 -8.1730385 -8.1730385 -0.00066396789 -0.0066743954 -0.0012087695 0.0058912612 -8.1730385 0 872300 -8.1730385 -8.1730385 0.0022421874 0.00329104 0.0017932652 0.0016422571 -8.1730385 0 872400 -8.1730385 -8.1730385 6.1603344e-08 4.1449145e-06 -3.1839843e-06 -7.7612021e-07 -8.1730385 0 872401 -8.1730385 -8.1730385 6.1603344e-08 4.1449145e-06 -3.1839843e-06 -7.7612021e-07 -8.1730385 0 Loop time of 11.1358 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17197332943 -8.17303854391 -8.17303854391 Force two-norm initial, final = 0.126449 1.02153e-07 Force max component initial, final = 0.123518 1.83154e-08 Final line search alpha, max atom move = 0.5 9.15771e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 93.24 Neigh | 0.15967 | 0.15967 | 0.15967 | 0.0 | 1.43 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 1.16 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.20 Other | | 0.4413 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 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 : 872401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872401 -8.1657099 -8.1657099 14.165703 0.16376745 -0.42966884 42.76301 -8.1657099 0 872500 -8.1666265 -8.1666265 0.092037111 0.28068779 0.24544285 -0.25001931 -8.1666265 0 872600 -8.1666281 -8.1666281 -0.056448658 -0.32702727 0.067763556 0.089917742 -8.1666281 0 872700 -8.1666282 -8.1666282 -0.0039869702 -0.010915459 -0.0087184788 0.007673027 -8.1666282 0 872800 -8.1666282 -8.1666282 0.0045146923 0.0050392718 0.0062390955 0.0022657097 -8.1666282 0 872900 -8.1666282 -8.1666282 0.0001586081 0.00036711417 0.00036273841 -0.00025402828 -8.1666282 0 873000 -8.1666282 -8.1666282 -3.1865497e-06 1.5869424e-05 7.9089225e-06 -3.3337996e-05 -8.1666282 0 873100 -8.1666282 -8.1666282 -1.8526451e-06 -8.5178125e-07 -5.7241918e-07 -4.1337348e-06 -8.1666282 0 873122 -8.1666282 -8.1666282 -5.2674777e-10 -1.6798468e-09 1.1163507e-09 -1.0167472e-09 -8.1666282 0 Loop time of 11.3216 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16570988783 -8.16662819982 -8.16662819982 Force two-norm initial, final = 0.1176 1.47252e-10 Force max component initial, final = 0.115048 3.58092e-11 Final line search alpha, max atom move = 1 3.58092e-11 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.1 | 10.1 | 10.1 | 0.0 | 89.21 Neigh | 0.069419 | 0.069419 | 0.069419 | 0.0 | 0.61 Comm | 0.29641 | 0.29641 | 0.29641 | 0.0 | 2.62 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.19 Other | | 0.8342 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 25 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 : 873122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873122 -8.1602617 -8.1602617 12.513766 -0.71351854 -0.1126307 38.367448 -8.1602617 0 873200 -8.1609959 -8.1609959 -0.19507415 0.32859034 -0.40225514 -0.51155764 -8.1609959 0 873300 -8.161002 -8.161002 -0.10370259 -0.061633044 -0.24170489 -0.0077698192 -8.161002 0 873400 -8.1610025 -8.1610025 0.1019935 0.03964357 0.19938334 0.066953599 -8.1610025 0 873500 -8.1610032 -8.1610032 -0.010602842 0.067549658 0.013104086 -0.11246227 -8.1610032 0 873600 -8.1610032 -8.1610032 -0.0092319078 -0.013165534 -0.036120159 0.021589969 -8.1610032 0 873700 -8.1610032 -8.1610032 0.00029014533 -0.010552087 0.0034262201 0.0079963026 -8.1610032 0 873800 -8.1610032 -8.1610032 0.00076844129 0.00034288839 0.00069045578 0.0012719797 -8.1610032 0 873900 -8.1610032 -8.1610032 -0.00015118709 -0.00012981221 -0.00022549247 -9.8256603e-05 -8.1610032 0 874000 -8.1610032 -8.1610032 -3.1844509e-05 -4.1668667e-05 -1.4251016e-05 -3.9613845e-05 -8.1610032 0 874025 -8.1610032 -8.1610032 -2.8684438e-05 -3.3386462e-05 -9.3164783e-06 -4.3350372e-05 -8.1610032 0 Loop time of 14.3811 on 1 procs for 903 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 = -8.16026174351 -8.16100320208 -8.16100320208 Force two-norm initial, final = 0.105516 1.51072e-07 Force max component initial, final = 0.103287 1.16699e-07 Final line search alpha, max atom move = 1 1.16699e-07 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.527 | 13.527 | 13.527 | 0.0 | 94.06 Neigh | 0.098483 | 0.098483 | 0.098483 | 0.0 | 0.68 Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 1.00 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0019543 | 0.0019543 | 0.0019543 | 0.0 | 0.01 Other | | 0.6085 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 874025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874025 -8.1614299 -8.1614299 -0.8302708 -0.19338665 0.31800721 -2.615433 -8.1614299 0 874100 -8.1614339 -8.1614339 0.024411347 -0.10588696 0.053432987 0.12568801 -8.1614339 0 874200 -8.161434 -8.161434 0.0026938845 -0.0025117023 0.0093023492 0.0012910065 -8.161434 0 874300 -8.161434 -8.161434 0.011052336 0.015092709 0.024649394 -0.0065850967 -8.161434 0 874400 -8.161434 -8.161434 -0.0029934856 -0.0059114273 -0.0014804032 -0.0015886262 -8.161434 0 874500 -8.161434 -8.161434 -3.0996579e-05 -7.2148556e-06 -7.9316187e-05 -6.4586954e-06 -8.161434 0 874600 -8.161434 -8.161434 1.554387e-05 -3.6908279e-05 2.7960158e-05 5.5579731e-05 -8.161434 0 874700 -8.161434 -8.161434 1.1251736e-06 5.1253529e-07 1.3827214e-06 1.480264e-06 -8.161434 0 874731 -8.161434 -8.161434 -8.2879479e-10 -2.9956312e-09 2.0220918e-08 -1.9711671e-08 -8.161434 0 Loop time of 11.1356 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16142993746 -8.16143401364 -8.16143401364 Force two-norm initial, final = 0.00726332 6.77242e-10 Force max component initial, final = 0.00704494 2.38946e-10 Final line search alpha, max atom move = 0.5 1.19473e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 95.57 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.19 Comm | 0.16449 | 0.16449 | 0.16449 | 0.0 | 1.48 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.01 Other | | 0.3058 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 874731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874731 -8.1560471 -8.1560471 10.772494 -1.2035166 0.11676709 33.404232 -8.1560471 0 874800 -8.1565866 -8.1565866 -0.25642425 0.84476075 -0.31842107 -1.2956124 -8.1565866 0 874900 -8.1566124 -8.1566124 0.13182362 0.27380168 -0.37597974 0.49764891 -8.1566124 0 875000 -8.1566142 -8.1566142 0.092510067 0.04454228 0.085282953 0.14770497 -8.1566142 0 875100 -8.1566143 -8.1566143 0.051422362 0.067272336 0.027702495 0.059292255 -8.1566143 0 875200 -8.1566143 -8.1566143 -0.007523888 -0.012373816 -0.0066071747 -0.0035906731 -8.1566143 0 875263 -8.1566143 -8.1566143 1.8816173e-05 6.9377599e-05 1.3320171e-05 -2.6249251e-05 -8.1566143 0 Loop time of 8.47824 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 = -8.15604708073 -8.15661432291 -8.15661432291 Force two-norm initial, final = 0.091904 3.68591e-07 Force max component initial, final = 0.0899737 1.86976e-07 Final line search alpha, max atom move = 1 1.86976e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9569 | 7.9569 | 7.9569 | 0.0 | 93.85 Neigh | 0.070127 | 0.070127 | 0.070127 | 0.0 | 0.83 Comm | 0.13843 | 0.13843 | 0.13843 | 0.0 | 1.63 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.01 Other | | 0.3115 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 875263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875263 -8.1521632 -8.1521632 9.0741662 -1.3700069 0.19409956 28.398406 -8.1521632 0 875300 -8.1525593 -8.1525593 -0.51718499 0.41590901 -1.0831325 -0.88433145 -8.1525593 0 875400 -8.1525779 -8.1525779 0.27838046 0.2928486 0.27033358 0.27195921 -8.1525779 0 875500 -8.1525781 -8.1525781 -0.024287658 -0.058199248 -0.038951467 0.024287742 -8.1525781 0 875600 -8.1525781 -8.1525781 9.7165103e-05 0.0003897471 0.00037102842 -0.00046928021 -8.1525781 0 875700 -8.1525781 -8.1525781 -0.00052355944 -0.0012162676 0.00018683281 -0.00054124356 -8.1525781 0 875800 -8.1525781 -8.1525781 -0.00018745242 0.00039765843 -0.00086063754 -9.9378133e-05 -8.1525781 0 875801 -8.1525781 -8.1525781 0.00051482714 0.00074597152 0.00030668446 0.00049182545 -8.1525781 0 Loop time of 8.50613 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 = -8.15216322633 -8.15257806304 -8.15257806304 Force two-norm initial, final = 0.0781692 2.57058e-06 Force max component initial, final = 0.0765305 2.01132e-06 Final line search alpha, max atom move = 1 2.01132e-06 Iterations, force evaluations = 538 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6467 | 7.6467 | 7.6467 | 0.0 | 89.90 Neigh | 0.0066407 | 0.0066407 | 0.0066407 | 0.0 | 0.08 Comm | 0.23245 | 0.23245 | 0.23245 | 0.0 | 2.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.619 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 875801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875801 -8.1489969 -8.1489969 7.4500117 -1.3286967 0.22182803 23.456904 -8.1489969 0 875900 -8.1492812 -8.1492812 -1.0408915 -1.4565081 -1.0660463 -0.60012013 -8.1492812 0 876000 -8.1492839 -8.1492839 -0.0076101276 -0.022607476 -0.015431279 0.015208373 -8.1492839 0 876100 -8.1492839 -8.1492839 -0.0019441046 0.00024661562 -0.0074462312 0.0013673019 -8.1492839 0 876200 -8.1492839 -8.1492839 -0.0010407276 -0.0015313938 -0.0013906879 -0.00020010097 -8.1492839 0 876282 -8.1492839 -8.1492839 9.8162065e-05 7.8850594e-05 -9.1303543e-05 0.00030693914 -8.1492839 0 Loop time of 7.63612 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 = -8.14899685747 -8.14928390067 -8.14928390067 Force two-norm initial, final = 0.0645947 9.9368e-07 Force max component initial, final = 0.0632426 8.27553e-07 Final line search alpha, max atom move = 1 8.27553e-07 Iterations, force evaluations = 481 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1502 | 7.1502 | 7.1502 | 0.0 | 93.64 Neigh | 0.069444 | 0.069444 | 0.069444 | 0.0 | 0.91 Comm | 0.071623 | 0.071623 | 0.071623 | 0.0 | 0.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.3437 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 876282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876282 -8.1464993 -8.1464993 5.921447 -1.1473387 0.22109154 18.690588 -8.1464993 0 876300 -8.1466552 -8.1466552 0.9825157 0.81501557 0.8702268 1.2623047 -8.1466552 0 876400 -8.1466828 -8.1466828 0.10618019 0.26732069 -0.015356565 0.066576433 -8.1466828 0 876500 -8.1466836 -8.1466836 -0.035103773 -0.048849235 -0.11692517 0.060463091 -8.1466836 0 876600 -8.146684 -8.146684 0.0090917866 -0.10236906 0.01086797 0.11877645 -8.146684 0 876700 -8.1466843 -8.1466843 -0.061771747 -0.072897877 -0.029226573 -0.083190789 -8.1466843 0 876800 -8.1466843 -8.1466843 -0.02761255 0.0095954711 -0.032977589 -0.059455531 -8.1466843 0 876900 -8.1466843 -8.1466843 -0.0027565463 -0.0061248008 0.0090497888 -0.011194627 -8.1466843 0 877000 -8.1466843 -8.1466843 0.0077651707 0.0025387619 0.0090069837 0.011749767 -8.1466843 0 877100 -8.1466843 -8.1466843 0.00042232949 0.00060837093 0.00025577823 0.00040283932 -8.1466843 0 877169 -8.1466843 -8.1466843 0.00010325528 0.00010505125 0.00021931082 -1.4596229e-05 -8.1466843 0 Loop time of 14.0651 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14649927168 -8.1466843248 -8.1466843248 Force two-norm initial, final = 0.0514832 6.59672e-07 Force max component initial, final = 0.0504117 5.91688e-07 Final line search alpha, max atom move = 1 5.91688e-07 Iterations, force evaluations = 887 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.446 | 13.446 | 13.446 | 0.0 | 95.60 Neigh | 0.051565 | 0.051565 | 0.051565 | 0.0 | 0.37 Comm | 0.16826 | 0.16826 | 0.16826 | 0.0 | 1.20 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.018293 | 0.018293 | 0.018293 | 0.0 | 0.13 Other | | 0.3807 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877169 -8.1446242 -8.1446242 4.4207889 -0.94545005 0.19421466 14.013602 -8.1446242 0 877200 -8.1447201 -8.1447201 -0.42220431 -1.9226475 -1.4322115 2.0882461 -8.1447201 0 877300 -8.1447304 -8.1447304 -0.0089563326 -0.00043082392 0.032937922 -0.059376096 -8.1447304 0 877400 -8.1447304 -8.1447304 -0.019441528 0.0021389745 0.0050151537 -0.065478713 -8.1447304 0 877500 -8.1447305 -8.1447305 0.00054951594 0.00095436771 0.00065849161 3.56885e-05 -8.1447305 0 877600 -8.1447305 -8.1447305 0.00010499609 -0.00028087963 0.00014730051 0.0004485674 -8.1447305 0 877700 -8.1447305 -8.1447305 -4.8449136e-05 -2.9964982e-05 -6.0864955e-05 -5.4517472e-05 -8.1447305 0 877701 -8.1447305 -8.1447305 7.3484263e-06 2.519099e-06 -1.9595587e-05 3.9121767e-05 -8.1447305 0 Loop time of 8.41122 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 = -8.14462418455 -8.14473045217 -8.14473045217 Force two-norm initial, final = 0.0386232 1.46086e-07 Force max component initial, final = 0.0378091 1.05553e-07 Final line search alpha, max atom move = 1 1.05553e-07 Iterations, force evaluations = 532 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9498 | 7.9498 | 7.9498 | 0.0 | 94.51 Neigh | 0.050135 | 0.050135 | 0.050135 | 0.0 | 0.60 Comm | 0.17536 | 0.17536 | 0.17536 | 0.0 | 2.08 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021485 | 0.021485 | 0.021485 | 0.0 | 0.26 Other | | 0.2143 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 877701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877701 -8.1433289 -8.1433289 2.9707388 -0.77359025 0.14311152 9.5426952 -8.1433289 0 877800 -8.1433794 -8.1433794 0.08528848 -0.034540589 0.091912888 0.19849314 -8.1433794 0 877900 -8.1433796 -8.1433796 0.0061444832 0.01735172 0.0048182496 -0.0037365198 -8.1433796 0 878000 -8.1433796 -8.1433796 -0.010602831 -0.010535101 -0.0042807101 -0.016992682 -8.1433796 0 878100 -8.1433796 -8.1433796 0.0025433587 0.0021088892 0.0034859016 0.0020352853 -8.1433796 0 878200 -8.1433796 -8.1433796 0.00071697711 0.003496437 0.0035315896 -0.0048770953 -8.1433796 0 878300 -8.1433796 -8.1433796 -0.0055906015 -0.001382797 -0.0069844112 -0.0084045962 -8.1433796 0 878335 -8.1433796 -8.1433796 -0.00024810709 8.0654312e-05 -6.0577634e-05 -0.00076439795 -8.1433796 0 Loop time of 9.96883 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 = -8.14332893845 -8.14337957566 -8.14337957566 Force two-norm initial, final = 0.0263347 3.46374e-06 Force max component initial, final = 0.0257528 2.06289e-06 Final line search alpha, max atom move = 1 2.06289e-06 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7802 | 9.7802 | 9.7802 | 0.0 | 98.11 Neigh | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.21 Comm | 0.03962 | 0.03962 | 0.03962 | 0.0 | 0.40 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.01 Other | | 0.1269 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 878335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878335 -8.1425904 -8.1425904 1.6884707 -0.45297456 0.10755171 5.410835 -8.1425904 0 878400 -8.1426069 -8.1426069 -0.21600854 -0.24722596 0.02671353 -0.42751319 -8.1426069 0 878500 -8.142607 -8.142607 -0.018513349 -0.0090924182 -0.0027655198 -0.043682108 -8.142607 0 878600 -8.142607 -8.142607 0.0049671627 0.0090383756 -4.8735332e-05 0.0059118477 -8.142607 0 878700 -8.142607 -8.142607 0.00035363607 0.000695079 0.00056211744 -0.00019628822 -8.142607 0 878800 -8.142607 -8.142607 2.5132328e-06 -2.7936887e-05 -9.5722635e-07 3.6433812e-05 -8.142607 0 878900 -8.142607 -8.142607 -7.7742916e-10 -2.5076857e-09 3.4218861e-09 -3.2464879e-09 -8.142607 0 879000 -8.142607 -8.142607 1.9547165e-10 -2.3110387e-10 8.3746203e-10 -1.9943211e-11 -8.142607 0 879006 -8.142607 -8.142607 2.6454709e-10 2.5542029e-10 2.675151e-10 2.7070587e-10 -8.142607 0 Loop time of 10.6037 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14259038869 -8.14260700824 -8.14260700824 Force two-norm initial, final = 0.014937 1.61829e-12 Force max component initial, final = 0.0146046 7.30679e-13 Final line search alpha, max atom move = 0.5 3.65339e-13 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.019 | 10.019 | 10.019 | 0.0 | 94.48 Neigh | 0.0040131 | 0.0040131 | 0.0040131 | 0.0 | 0.04 Comm | 0.1836 | 0.1836 | 0.1836 | 0.0 | 1.73 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.3957 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 879006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879006 -8.1423998 -8.1423998 0.43283321 -0.17001979 0.051157135 1.4173623 -8.1423998 0 879100 -8.1424009 -8.1424009 -0.065182142 -0.044638263 -0.13550758 -0.015400579 -8.1424009 0 879200 -8.1424009 -8.1424009 0.0014037394 0.0022505235 0.0095899717 -0.0076292768 -8.1424009 0 879300 -8.142401 -8.142401 0.0011903772 -2.5878041e-05 0.0017644013 0.0018326084 -8.142401 0 879400 -8.142401 -8.142401 -0.003420916 -0.0064670736 0.00044433992 -0.0042400143 -8.142401 0 879500 -8.142401 -8.142401 -0.00014793478 -0.0010809863 0.00053884027 9.8341728e-05 -8.142401 0 879585 -8.142401 -8.142401 0.00070244107 0.0009759143 0.00044657278 0.00068483613 -8.142401 0 Loop time of 9.11074 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 = -8.14239979103 -8.14240095045 -8.14240095045 Force two-norm initial, final = 0.00392817 3.44322e-06 Force max component initial, final = 0.00382605 2.63447e-06 Final line search alpha, max atom move = 1 2.63447e-06 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0229 | 8.0229 | 8.0229 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32647 | 0.32647 | 0.32647 | 0.0 | 3.58 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.24 Other | | 0.7397 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 879585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879585 -8.142756 -8.142756 -0.75224712 0.16609186 0.015340964 -2.4381742 -8.142756 0 879600 -8.142759 -8.142759 -0.43155831 -1.3205284 -0.30367192 0.32952537 -8.142759 0 879700 -8.1427595 -8.1427595 -0.0006329702 -0.00062764689 8.2615716e-06 -0.0012795253 -8.1427595 0 879800 -8.1427595 -8.1427595 -0.0027189951 -0.0020379444 -0.0048889537 -0.0012300871 -8.1427595 0 879900 -8.1427595 -8.1427595 -0.00038175475 -0.00014529906 -0.00018293384 -0.00081703135 -8.1427595 0 879949 -8.1427595 -8.1427595 3.7757303e-05 3.2691524e-05 4.605536e-05 3.4525025e-05 -8.1427595 0 Loop time of 5.69852 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14275601088 -8.14275950668 -8.14275950668 Force two-norm initial, final = 0.00672213 4.24519e-07 Force max component initial, final = 0.00658181 1.2432e-07 Final line search alpha, max atom move = 0.5 6.21602e-08 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.976 | 4.976 | 4.976 | 0.0 | 87.32 Neigh | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.02 Comm | 0.19618 | 0.19618 | 0.19618 | 0.0 | 3.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.01 Other | | 0.5241 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 879949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879949 -8.1436637 -8.1436637 -1.9441059 0.42595161 -0.037207267 -6.221062 -8.1436637 0 880000 -8.143685 -8.143685 -0.2287627 -0.094955536 -0.45319884 -0.13813374 -8.143685 0 880100 -8.1436863 -8.1436863 0.18326441 0.37414871 0.23110326 -0.055458736 -8.1436863 0 880200 -8.1436867 -8.1436867 -0.043661962 -0.1041368 -0.032536693 0.0056876012 -8.1436867 0 880300 -8.1436868 -8.1436868 0.018361673 0.025396763 0.01185678 0.017831476 -8.1436868 0 880400 -8.1436869 -8.1436869 0.0088342197 0.012598938 0.0072451344 0.0066585866 -8.1436869 0 880500 -8.1436869 -8.1436869 -0.0031988927 -0.0057108606 0.0089608978 -0.012846715 -8.1436869 0 880600 -8.1436869 -8.1436869 -0.0014188351 -0.0048974529 -0.001815384 0.0024563315 -8.1436869 0 880700 -8.1436869 -8.1436869 3.6545996e-05 -6.2130787e-05 0.00012084608 5.0922696e-05 -8.1436869 0 880800 -8.1436869 -8.1436869 8.5136152e-06 1.4540609e-05 2.8043535e-06 8.195883e-06 -8.1436869 0 880813 -8.1436869 -8.1436869 9.7484486e-08 -7.8538454e-08 2.4869068e-07 1.2230123e-07 -8.1436869 0 Loop time of 13.6968 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14366367691 -8.14368686186 -8.14368686186 Force two-norm initial, final = 0.0171517 1.07875e-09 Force max component initial, final = 0.0167929 6.71234e-10 Final line search alpha, max atom move = 0.5 3.35617e-10 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.081 | 13.081 | 13.081 | 0.0 | 95.50 Neigh | 0.004034 | 0.004034 | 0.004034 | 0.0 | 0.03 Comm | 0.2155 | 0.2155 | 0.2155 | 0.0 | 1.57 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.16 Other | | 0.374 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 880813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880813 -8.1451386 -8.1451386 -3.1133255 0.67108521 -0.074510354 -9.9365513 -8.1451386 0 880900 -8.1451988 -8.1451988 0.028188078 0.047817462 0.1654563 -0.12870953 -8.1451988 0 881000 -8.1451988 -8.1451988 0.0026733673 0.0049978004 -0.023082062 0.026104363 -8.1451988 0 881100 -8.1451988 -8.1451988 -0.00023789427 0.0029024525 -0.0028813508 -0.00073478447 -8.1451988 0 881200 -8.1451989 -8.1451989 -0.0016275127 -0.0021933293 -0.0016359999 -0.0010532091 -8.1451989 0 881268 -8.1451989 -8.1451989 -0.00078735571 -0.00064715729 -0.0011869394 -0.00052797042 -8.1451989 0 Loop time of 7.23192 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14513858722 -8.14519885147 -8.14519885147 Force two-norm initial, final = 0.0273936 4.06364e-06 Force max component initial, final = 0.0268192 3.20305e-06 Final line search alpha, max atom move = 1 3.20305e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8852 | 6.8852 | 6.8852 | 0.0 | 95.20 Neigh | 0.004076 | 0.004076 | 0.004076 | 0.0 | 0.06 Comm | 0.1192 | 0.1192 | 0.1192 | 0.0 | 1.65 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Other | | 0.2224 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 881268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881268 -8.1472066 -8.1472066 -4.3403625 0.8351856 -0.13581576 -13.720457 -8.1472066 0 881300 -8.1473071 -8.1473071 0.49056114 0.72886116 -0.40101164 1.1438339 -8.1473071 0 881400 -8.1473172 -8.1473172 -0.16667148 -0.43901764 0.063926418 -0.12492323 -8.1473172 0 881500 -8.1473209 -8.1473209 0.21007125 0.32701157 0.10882657 0.19437562 -8.1473209 0 881600 -8.147322 -8.147322 -0.14185227 -0.10781546 -0.32468452 0.006943181 -8.147322 0 881700 -8.1473229 -8.1473229 -0.025909726 -0.027390238 -0.026725477 -0.023613462 -8.1473229 0 881800 -8.147323 -8.147323 0.015895173 0.019019834 0.015276435 0.013389249 -8.147323 0 881900 -8.147323 -8.147323 -0.003381826 -0.0055562736 -0.0021169293 -0.0024722751 -8.147323 0 882000 -8.147323 -8.147323 -0.00031014453 -0.00032733065 -0.00031324705 -0.00028985588 -8.147323 0 882042 -8.147323 -8.147323 4.6418853e-05 0.00042820398 0.00019335367 -0.0004823011 -8.147323 0 Loop time of 12.271 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 = -8.14720658341 -8.14732298784 -8.14732298784 Force two-norm initial, final = 0.0378016 1.82476e-06 Force max component initial, final = 0.0370251 1.30149e-06 Final line search alpha, max atom move = 1 1.30149e-06 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.373 | 11.373 | 11.373 | 0.0 | 92.68 Neigh | 0.066733 | 0.066733 | 0.066733 | 0.0 | 0.54 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 1.23 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.01 Other | | 0.678 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 882042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882042 -8.1499087 -8.1499087 -5.501965 1.0144698 -0.14516978 -17.375195 -8.1499087 0 882100 -8.1500936 -8.1500936 -0.044994562 0.51652507 -0.064363739 -0.58714502 -8.1500936 0 882200 -8.1500992 -8.1500992 -0.0094395797 -0.012736317 -0.016010889 0.00042846706 -8.1500992 0 882300 -8.1500992 -8.1500992 0.0010838211 -0.0037240531 5.6475063e-05 0.0069190415 -8.1500992 0 882386 -8.1500992 -8.1500992 -0.0001327365 -0.00032587797 -0.00068890458 0.00061657305 -8.1500992 0 Loop time of 5.48803 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 = -8.14990872324 -8.15009922716 -8.15009922716 Force two-norm initial, final = 0.0478637 2.676e-06 Force max component initial, final = 0.0468752 1.85798e-06 Final line search alpha, max atom move = 1 1.85798e-06 Iterations, force evaluations = 344 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1947 | 5.1947 | 5.1947 | 0.0 | 94.66 Neigh | 0.069427 | 0.069427 | 0.069427 | 0.0 | 1.27 Comm | 0.045906 | 0.045906 | 0.045906 | 0.0 | 0.84 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.01 Other | | 0.1771 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 882386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882386 -8.1532887 -8.1532887 -6.7253973 1.0750826 -0.16954856 -21.081726 -8.1532887 0 882400 -8.1535219 -8.1535219 -6.53992 -2.3677267 -8.9699987 -8.2820347 -8.1535219 0 882500 -8.1535704 -8.1535704 -0.011551966 -0.16205436 0.22876586 -0.1013674 -8.1535704 0 882600 -8.1535721 -8.1535721 0.31538707 0.35845982 0.11002679 0.47767461 -8.1535721 0 882700 -8.1535731 -8.1535731 -0.067654704 -0.018015068 0.023570023 -0.20851907 -8.1535731 0 882800 -8.1535741 -8.1535741 -0.02486387 -0.027659695 -0.031619834 -0.015312082 -8.1535741 0 882900 -8.1535742 -8.1535742 -0.0045077465 0.0015200183 -0.0002612341 -0.014782024 -8.1535742 0 883000 -8.1535742 -8.1535742 -0.0020565374 -0.0026394981 -0.0019491401 -0.001580974 -8.1535742 0 883100 -8.1535742 -8.1535742 0.00016532336 0.0024632023 0.001872303 -0.0038395352 -8.1535742 0 883200 -8.1535742 -8.1535742 7.2135587e-05 7.9018302e-05 2.7988131e-05 0.00010940033 -8.1535742 0 883232 -8.1535742 -8.1535742 -6.6784344e-05 -8.7888839e-05 -5.3368612e-05 -5.9095582e-05 -8.1535742 0 Loop time of 13.4616 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15328865259 -8.15357421375 -8.15357421375 Force two-norm initial, final = 0.0580452 3.26248e-07 Force max component initial, final = 0.0568558 2.36925e-07 Final line search alpha, max atom move = 1 2.36925e-07 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.625 | 12.625 | 12.625 | 0.0 | 93.79 Neigh | 0.028456 | 0.028456 | 0.028456 | 0.0 | 0.21 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.84 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 0.01 Other | | 0.6929 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 883232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883232 -8.1573982 -8.1573982 -7.9351288 1.0308573 -0.14775107 -24.688493 -8.1573982 0 883300 -8.1577888 -8.1577888 -1.6781688 -2.4860512 0.62132514 -3.1697805 -8.1577888 0 883400 -8.1577971 -8.1577971 -0.1933515 -0.29186257 0.019432974 -0.30762492 -8.1577971 0 883500 -8.1577974 -8.1577974 0.058823684 0.08440592 0.098575316 -0.0065101838 -8.1577974 0 883600 -8.1577976 -8.1577976 -0.013257777 -0.0132442 -0.0084636202 -0.01806551 -8.1577976 0 883700 -8.1577976 -8.1577976 0.0090905082 -0.0013295934 0.0046494636 0.023951654 -8.1577976 0 883800 -8.1577976 -8.1577976 -0.0032145503 -0.0024452386 0.00045988845 -0.0076583006 -8.1577976 0 883900 -8.1577976 -8.1577976 0.00043180235 3.577192e-05 0.00036649454 0.00089314059 -8.1577976 0 883949 -8.1577976 -8.1577976 -1.981792e-05 -5.3330798e-05 -2.0537289e-05 1.4414328e-05 -8.1577976 0 Loop time of 11.4154 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 = -8.15739824035 -8.1577976152 -8.1577976152 Force two-norm initial, final = 0.0679455 3.11865e-07 Force max component initial, final = 0.0665559 1.43696e-07 Final line search alpha, max atom move = 1 1.43696e-07 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 95.46 Neigh | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.13 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 1.31 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.01 Other | | 0.3523 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 883949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883949 -8.1622764 -8.1622764 -9.1312981 0.8257664 -0.07647671 -28.143184 -8.1622764 0 884000 -8.1627769 -8.1627769 1.735143 1.3191226 2.5617124 1.3245941 -8.1627769 0 884100 -8.1628048 -8.1628048 -0.05674716 0.16280686 -0.13438241 -0.19866593 -8.1628048 0 884200 -8.1628059 -8.1628059 -0.135917 -0.38455551 -0.058869552 0.035674056 -8.1628059 0 884300 -8.1628063 -8.1628063 -0.041784386 -0.050529953 -0.030617703 -0.044205501 -8.1628063 0 884400 -8.1628066 -8.1628066 -0.024913192 -0.020426057 -0.011922512 -0.042391006 -8.1628066 0 884500 -8.1628066 -8.1628066 -0.047117862 -0.066766543 -0.061292469 -0.013294575 -8.1628066 0 884600 -8.1628066 -8.1628066 -0.0051385632 -0.020292108 -0.023355983 0.028232402 -8.1628066 0 884700 -8.1628066 -8.1628066 0.0016362776 0.0029472546 0.00065597229 0.0013056058 -8.1628066 0 884800 -8.1628066 -8.1628066 0.0014588287 0.0015600338 0.0014077837 0.0014086686 -8.1628066 0 884900 -8.1628066 -8.1628066 -3.8319837e-05 -2.4825934e-05 -4.3481744e-05 -4.6651834e-05 -8.1628066 0 885000 -8.1628066 -8.1628066 5.2599925e-06 -1.0966655e-05 5.7318539e-06 2.1014778e-05 -8.1628066 0 885006 -8.1628066 -8.1628066 -3.7573368e-08 -4.6846152e-08 3.8605617e-08 -1.0447957e-07 -8.1628066 0 Loop time of 16.9014 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16227637526 -8.16280662384 -8.16280662384 Force two-norm initial, final = 0.0774201 2.21208e-08 Force max component initial, final = 0.0758332 3.96021e-09 Final line search alpha, max atom move = 0.5 1.9801e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.838 | 15.838 | 15.838 | 0.0 | 93.71 Neigh | 0.15797 | 0.15797 | 0.15797 | 0.0 | 0.93 Comm | 0.21533 | 0.21533 | 0.21533 | 0.0 | 1.27 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0022392 | 0.0022392 | 0.0022392 | 0.0 | 0.01 Other | | 0.6877 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 885006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885006 -8.1679385 -8.1679385 -10.273888 0.40316749 0.073791514 -31.298623 -8.1679385 0 885100 -8.1685851 -8.1685851 -0.27113344 0.69162857 -0.923855 -0.5811739 -8.1685851 0 885200 -8.1686008 -8.1686008 0.6243782 0.60181961 1.0087573 0.26255772 -8.1686008 0 885300 -8.1686045 -8.1686045 -0.071103467 0.14771707 -0.49526113 0.13423365 -8.1686045 0 885400 -8.1686079 -8.1686079 -0.018041287 -0.026314576 -0.051413062 0.023603776 -8.1686079 0 885500 -8.168608 -8.168608 -0.014431959 -0.010808634 -0.018550603 -0.013936641 -8.168608 0 885580 -8.168608 -8.168608 0.00011515251 0.00029036387 0.00026641626 -0.00021132259 -8.168608 0 Loop time of 9.25208 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16793849023 -8.16860798148 -8.16860798148 Force two-norm initial, final = 0.0860747 1.74141e-06 Force max component initial, final = 0.0842905 7.81453e-07 Final line search alpha, max atom move = 1 7.81453e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.686 | 8.686 | 8.686 | 0.0 | 93.88 Neigh | 0.11244 | 0.11244 | 0.11244 | 0.0 | 1.22 Comm | 0.08293 | 0.08293 | 0.08293 | 0.0 | 0.90 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.01 Other | | 0.3694 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885580 -8.1743424 -8.1743424 -11.281494 -0.32129274 0.34836333 -33.871553 -8.1743424 0 885600 -8.1750397 -8.1750397 -0.97604749 -0.57953527 -0.58631611 -1.7622911 -8.1750397 0 885700 -8.1751394 -8.1751394 0.26604814 0.88886184 0.39068992 -0.48140732 -8.1751394 0 885800 -8.1751421 -8.1751421 0.051537395 0.058771925 0.05627504 0.03956522 -8.1751421 0 885900 -8.1751423 -8.1751423 0.073414942 0.13086263 0.021221407 0.068160786 -8.1751423 0 886000 -8.1751425 -8.1751425 0.0080407122 -0.026285629 0.018954556 0.031453209 -8.1751425 0 886100 -8.1751425 -8.1751425 -0.0095730673 -0.011578153 -0.010221502 -0.0069195471 -8.1751425 0 886200 -8.1751425 -8.1751425 7.1467356e-06 0.00049044041 -5.4476314e-05 -0.00041452389 -8.1751425 0 886295 -8.1751425 -8.1751425 0.0013490587 0.0017583358 0.0017417485 0.00054709181 -8.1751425 0 Loop time of 11.4811 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 = -8.1743424413 -8.17514254111 -8.17514254111 Force two-norm initial, final = 0.0931582 6.83204e-06 Force max component initial, final = 0.091166 4.72914e-06 Final line search alpha, max atom move = 1 4.72914e-06 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.816 | 10.816 | 10.816 | 0.0 | 94.21 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 0.87 Comm | 0.12119 | 0.12119 | 0.12119 | 0.0 | 1.06 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.01 Other | | 0.4419 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886295 -8.1813361 -8.1813361 -12.013416 -1.4676029 0.82118754 -35.393832 -8.1813361 0 886300 -8.1819174 -8.1819174 -0.86412028 5.3991642 5.8973821 -13.888907 -8.1819174 0 886400 -8.1822222 -8.1822222 0.50071409 1.0408546 0.73332476 -0.27203711 -8.1822222 0 886500 -8.1822265 -8.1822265 -0.024323469 -0.0047717136 -0.028735661 -0.039463033 -8.1822265 0 886600 -8.1822267 -8.1822267 0.066939459 0.12696366 0.033086769 0.040767946 -8.1822267 0 886700 -8.1822267 -8.1822267 -0.0020199173 -0.0039890015 0.0021470091 -0.0042177594 -8.1822267 0 886800 -8.1822267 -8.1822267 -0.00086231236 -0.00122807 -0.0027509973 0.0013921302 -8.1822267 0 886900 -8.1822267 -8.1822267 -0.00041573106 0.00027468393 0.00027084284 -0.0017927199 -8.1822267 0 887000 -8.1822267 -8.1822267 -1.7859301e-06 -1.5906783e-06 -1.4954657e-06 -2.2716464e-06 -8.1822267 0 887004 -8.1822267 -8.1822267 1.200435e-05 0.00037472889 -0.00028638681 -5.2329029e-05 -8.1822267 0 Loop time of 11.4438 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 = -8.18133610854 -8.18222672893 -8.18222672893 Force two-norm initial, final = 0.0974532 1.29601e-06 Force max component initial, final = 0.0952038 1.0072e-06 Final line search alpha, max atom move = 1 1.0072e-06 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 92.82 Neigh | 0.1242 | 0.1242 | 0.1242 | 0.0 | 1.09 Comm | 0.20779 | 0.20779 | 0.20779 | 0.0 | 1.82 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.01 Other | | 0.4875 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 887004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887004 -8.1885888 -8.1885888 -12.128281 -2.850729 1.5870312 -35.121145 -8.1885888 0 887100 -8.1894548 -8.1894548 0.032384771 0.087136711 -0.54153394 0.55155154 -8.1894548 0 887200 -8.189479 -8.189479 0.048988083 0.011792587 0.095525263 0.039646398 -8.189479 0 887300 -8.1894792 -8.1894792 0.018877343 -0.01496565 0.018111206 0.053486474 -8.1894792 0 887400 -8.1894794 -8.1894794 0.00035505897 -0.0034160919 0.0029240074 0.0015572614 -8.1894794 0 887500 -8.1894794 -8.1894794 0.00086851358 0.0007983177 0.001451516 0.00035570701 -8.1894794 0 887600 -8.1894794 -8.1894794 -7.9547806e-05 -2.341502e-05 -0.00011845349 -9.6774905e-05 -8.1894794 0 887658 -8.1894794 -8.1894794 -2.2397268e-07 1.5863209e-06 -2.7683301e-06 5.1009122e-07 -8.1894794 0 Loop time of 10.5774 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18858880188 -8.18947938548 -8.18947938548 Force two-norm initial, final = 0.0970138 2.22462e-08 Force max component initial, final = 0.0944101 7.43722e-09 Final line search alpha, max atom move = 1 7.43722e-09 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8546 | 9.8546 | 9.8546 | 0.0 | 93.17 Neigh | 0.099061 | 0.099061 | 0.099061 | 0.0 | 0.94 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 1.48 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.01 Other | | 0.4657 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 887658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887658 -8.1955101 -8.1955101 -11.3078 -4.5200434 2.7570853 -32.160441 -8.1955101 0 887700 -8.1962185 -8.1962185 0.87186372 1.3767078 1.0210937 0.2177896 -8.1962185 0 887800 -8.1962543 -8.1962543 0.4520473 0.50413359 -0.011489828 0.86349815 -8.1962543 0 887900 -8.1962577 -8.1962577 -0.29849633 -0.46257896 -0.2585674 -0.17434263 -8.1962577 0 888000 -8.1962597 -8.1962597 0.10893093 -0.10364949 -0.077333157 0.50777544 -8.1962597 0 888100 -8.1962629 -8.1962629 -0.0050203179 -0.0094972109 -0.043438102 0.037874359 -8.1962629 0 888200 -8.1962629 -8.1962629 0.00096168699 -0.0064038019 0.0062381231 0.0030507398 -8.1962629 0 888300 -8.1962629 -8.1962629 0.00029151639 -0.0053275983 0.00081779327 0.0053843542 -8.1962629 0 888391 -8.1962629 -8.1962629 3.3746609e-06 2.6500909e-07 5.3357694e-06 4.5232042e-06 -8.1962629 0 Loop time of 11.8285 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19551005243 -8.19626289306 -8.19626289306 Force two-norm initial, final = 0.0896316 6.05268e-08 Force max component initial, final = 0.0863987 1.43262e-08 Final line search alpha, max atom move = 0.5 7.1631e-09 Iterations, force evaluations = 733 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 93.01 Neigh | 0.12242 | 0.12242 | 0.12242 | 0.0 | 1.03 Comm | 0.2045 | 0.2045 | 0.2045 | 0.0 | 1.73 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0016327 | 0.0016327 | 0.0016327 | 0.0 | 0.01 Other | | 0.4985 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 888391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888391 -8.2012479 -8.2012479 -9.1995623 -6.2451653 4.369631 -25.723152 -8.2012479 0 888400 -8.2015687 -8.2015687 -1.3137146 -0.11980041 -0.20979361 -3.6115497 -8.2015687 0 888500 -8.2017221 -8.2017221 -0.92635849 -0.53067473 -2.356925 0.10852427 -8.2017221 0 888600 -8.2017277 -8.2017277 0.010008533 0.12174571 0.040658371 -0.13237848 -8.2017277 0 888700 -8.2017282 -8.2017282 0.05299328 -0.027702014 0.14702358 0.039658277 -8.2017282 0 888800 -8.2017283 -8.2017283 -0.010272443 -0.0066200924 -0.012283659 -0.011913577 -8.2017283 0 888900 -8.2017283 -8.2017283 -0.0014545837 0.0010739877 -0.0040671321 -0.0013706066 -8.2017283 0 889000 -8.2017283 -8.2017283 0.00066970483 0.0010856703 -0.00037003286 0.0012934771 -8.2017283 0 889072 -8.2017283 -8.2017283 2.9672401e-05 1.7288115e-05 -2.5214327e-06 7.425052e-05 -8.2017283 0 Loop time of 10.9397 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20124789533 -8.20172832718 -8.20172832718 Force two-norm initial, final = 0.0737058 2.25911e-07 Force max component initial, final = 0.0690681 1.9939e-07 Final line search alpha, max atom move = 1 1.9939e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 93.81 Neigh | 0.089106 | 0.089106 | 0.089106 | 0.0 | 0.81 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.94 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.4833 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 17 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 : 889072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889072 -8.2049014 -8.2049014 -5.7829198 -7.6722651 6.2481889 -15.924683 -8.2049014 0 889100 -8.2050651 -8.2050651 -1.3593483 -1.8831782 -0.30082797 -1.8940389 -8.2050651 0 889200 -8.2050845 -8.2050845 0.0013545279 -0.49614127 0.06436332 0.43584154 -8.2050845 0 889300 -8.2050847 -8.2050847 0.0059611887 0.0062728539 -0.00042598813 0.0120367 -8.2050847 0 889400 -8.2050847 -8.2050847 0.017524055 0.01172997 0.021306329 0.019535867 -8.2050847 0 889500 -8.2050847 -8.2050847 0.00039382614 0.00050035066 0.00028944053 0.00039168721 -8.2050847 0 889539 -8.2050847 -8.2050847 -0.00039018353 -0.00084375592 -9.7281028e-05 -0.00022951364 -8.2050847 0 Loop time of 7.47825 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 = -8.20490141044 -8.20508472469 -8.20508472469 Force two-norm initial, final = 0.0512669 2.36395e-06 Force max component initial, final = 0.0427414 2.26438e-06 Final line search alpha, max atom move = 1 2.26438e-06 Iterations, force evaluations = 467 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0172 | 7.0172 | 7.0172 | 0.0 | 93.84 Neigh | 0.044701 | 0.044701 | 0.044701 | 0.0 | 0.60 Comm | 0.066109 | 0.066109 | 0.066109 | 0.0 | 0.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.01 Other | | 0.3491 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 889539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889539 -8.2060004 -8.2060004 -1.7314389 -8.6258573 7.9562396 -4.5246988 -8.2060004 0 889600 -8.206019 -8.206019 0.19316528 -0.16525276 0.32549174 0.41925686 -8.206019 0 889700 -8.2060198 -8.2060198 -0.037313769 -0.044142849 -0.028554562 -0.039243896 -8.2060198 0 889800 -8.2060198 -8.2060198 0.013761487 0.019730439 0.028168096 -0.0066140727 -8.2060198 0 889900 -8.2060198 -8.2060198 -0.00042520022 -0.0010932965 -0.00053821988 0.00035591569 -8.2060198 0 890000 -8.2060198 -8.2060198 0.00046354157 -0.0025343215 -0.0011235304 0.0050484766 -8.2060198 0 890100 -8.2060198 -8.2060198 4.3490098e-06 1.0523327e-06 -1.2447418e-07 1.2119171e-05 -8.2060198 0 890200 -8.2060198 -8.2060198 2.5489809e-06 3.2724391e-06 2.5230124e-06 1.8514912e-06 -8.2060198 0 890252 -8.2060198 -8.2060198 1.0324902e-07 -1.3495936e-08 1.0392756e-07 2.1931544e-07 -8.2060198 0 Loop time of 11.3596 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20600042045 -8.20601980595 -8.20601980595 Force two-norm initial, final = 0.0338642 7.24349e-10 Force max component initial, final = 0.0231461 5.88508e-10 Final line search alpha, max atom move = 0.5 2.94254e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.68 | 10.68 | 10.68 | 0.0 | 94.02 Neigh | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.19 Comm | 0.16475 | 0.16475 | 0.16475 | 0.0 | 1.45 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.01 Other | | 0.4909 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 890252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890252 -8.2048424 -8.2048424 2.0846285 -8.5548694 8.9435917 5.8651633 -8.2048424 0 890300 -8.2048699 -8.2048699 0.0092752867 -0.06490519 -0.055323015 0.14805406 -8.2048699 0 890400 -8.2048706 -8.2048706 -0.051544324 0.021442185 -0.093826615 -0.082248541 -8.2048706 0 890500 -8.2048707 -8.2048707 0.0013510626 0.03804859 -0.0081584207 -0.025836982 -8.2048707 0 890600 -8.2048707 -8.2048707 0.00087606122 0.0037768082 0.0032906629 -0.0044392875 -8.2048707 0 890700 -8.2048707 -8.2048707 0.00016872398 5.481586e-05 7.9115315e-05 0.00037224077 -8.2048707 0 890800 -8.2048707 -8.2048707 -0.0002067282 -0.00024346834 0.0010817449 -0.0014584611 -8.2048707 0 890844 -8.2048707 -8.2048707 -7.8384721e-05 -8.9250423e-05 9.9199917e-05 -0.00024510366 -8.2048707 0 Loop time of 9.41783 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 = -8.20484239121 -8.20487074805 -8.20487074805 Force two-norm initial, final = 0.0369283 7.49921e-07 Force max component initial, final = 0.023997 6.5763e-07 Final line search alpha, max atom move = 1 6.5763e-07 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0085 | 9.0085 | 9.0085 | 0.0 | 95.65 Neigh | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.24 Comm | 0.083024 | 0.083024 | 0.083024 | 0.0 | 0.88 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.01 Other | | 0.3018 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 890844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890844 -8.2022611 -8.2022611 4.7707577 -7.7020095 9.0333508 12.980932 -8.2022611 0 890900 -8.2023698 -8.2023698 0.091346288 0.21907976 -0.22197101 0.27693011 -8.2023698 0 891000 -8.2023717 -8.2023717 0.012491083 0.065558471 -0.085723791 0.05763857 -8.2023717 0 891100 -8.2023721 -8.2023721 0.03200922 0.067110168 0.00083068124 0.028086811 -8.2023721 0 891200 -8.2023721 -8.2023721 -0.013639257 -0.14351646 0.077890939 0.024707751 -8.2023721 0 891300 -8.2023722 -8.2023722 0.00011866079 0.002864188 0.00034601012 -0.0028542157 -8.2023722 0 891400 -8.2023722 -8.2023722 6.517566e-05 0.00050366561 -0.00028705313 -2.1085503e-05 -8.2023722 0 891500 -8.2023722 -8.2023722 7.9155478e-06 0.00033670492 -0.00029671084 -1.6247436e-05 -8.2023722 0 891552 -8.2023722 -8.2023722 -0.00035465434 -0.00045815145 -0.00038469378 -0.00022111778 -8.2023722 0 Loop time of 11.3394 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20226113426 -8.20237216931 -8.20237216931 Force two-norm initial, final = 0.0478826 1.72765e-06 Force max component initial, final = 0.0348326 1.2299e-06 Final line search alpha, max atom move = 1 1.2299e-06 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 94.44 Neigh | 0.025771 | 0.025771 | 0.025771 | 0.0 | 0.23 Comm | 0.16911 | 0.16911 | 0.16911 | 0.0 | 1.49 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 0.4336 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 891552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891552 -8.1991291 -8.1991291 6.0392571 -6.4979861 8.335258 16.2805 -8.1991291 0 891600 -8.1992884 -8.1992884 -0.27747029 -0.57003171 -0.41634712 0.15396796 -8.1992884 0 891700 -8.199292 -8.199292 -0.051122744 -0.14516757 -0.018174923 0.0099742618 -8.199292 0 891800 -8.1992932 -8.1992932 -0.087485296 -0.26382962 0.16636897 -0.16499523 -8.1992932 0 891900 -8.1992941 -8.1992941 -0.025085563 -0.081290326 -0.01426543 0.020299067 -8.1992941 0 892000 -8.1992953 -8.1992953 0.065059297 0.089895164 -0.035148997 0.14043172 -8.1992953 0 892100 -8.1992953 -8.1992953 -0.0013230852 -0.0021086191 0.00034622598 -0.0022068625 -8.1992953 0 892200 -8.1992953 -8.1992953 0.00054052266 0.00063977621 -0.0060828634 0.0070646551 -8.1992953 0 892300 -8.1992953 -8.1992953 -1.3433084e-05 -1.214863e-05 -1.6244278e-05 -1.1906344e-05 -8.1992953 0 892306 -8.1992953 -8.1992953 -4.3789902e-05 2.1632635e-06 -8.6400473e-05 -4.7132497e-05 -8.1992953 0 Loop time of 12.0494 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 = -8.199129124 -8.19929529693 -8.19929529693 Force two-norm initial, final = 0.0530489 2.91112e-07 Force max component initial, final = 0.0436943 2.31908e-07 Final line search alpha, max atom move = 1 2.31908e-07 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.296 | 11.296 | 11.296 | 0.0 | 93.75 Neigh | 0.0054767 | 0.0054767 | 0.0054767 | 0.0 | 0.05 Comm | 0.089633 | 0.089633 | 0.089633 | 0.0 | 0.74 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.18 Other | | 0.6356 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 892306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892306 -8.1960572 -8.1960572 6.0356872 -5.3095953 7.062951 16.353706 -8.1960572 0 892400 -8.1962182 -8.1962182 0.041436866 -0.27758865 0.14203588 0.25986337 -8.1962182 0 892500 -8.1962222 -8.1962222 -0.11984769 -0.10438666 -0.071352596 -0.18380382 -8.1962222 0 892600 -8.1962223 -8.1962223 6.8751127e-05 0.030438967 -0.011363348 -0.018869366 -8.1962223 0 892700 -8.1962223 -8.1962223 -0.0095719981 -0.0077480337 -0.0093465046 -0.011621456 -8.1962223 0 892800 -8.1962223 -8.1962223 0.00096412146 0.00014821025 0.00018237453 0.0025617796 -8.1962223 0 892900 -8.1962223 -8.1962223 -3.7578554e-06 0.00015026189 8.8174065e-05 -0.00024970952 -8.1962223 0 892916 -8.1962223 -8.1962223 1.6872815e-05 -7.6995374e-05 -1.7090781e-05 0.0001447046 -8.1962223 0 Loop time of 9.76103 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19605723067 -8.19622227278 -8.19622227278 Force two-norm initial, final = 0.0508956 4.50512e-07 Force max component initial, final = 0.0439007 3.88432e-07 Final line search alpha, max atom move = 1 3.88432e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2459 | 9.2459 | 9.2459 | 0.0 | 94.72 Neigh | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.27 Comm | 0.1865 | 0.1865 | 0.1865 | 0.0 | 1.91 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.01 Other | | 0.3012 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 892916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892916 -8.1933993 -8.1933993 5.3357612 -4.0632306 5.6359022 14.434612 -8.1933993 0 893000 -8.1935266 -8.1935266 -0.0051670862 -0.010549048 0.016620526 -0.021572736 -8.1935266 0 893100 -8.1935271 -8.1935271 0.030368919 0.011197068 0.012398911 0.067510778 -8.1935271 0 893200 -8.1935271 -8.1935271 0.02554795 0.029908383 0.033031877 0.013703589 -8.1935271 0 893300 -8.1935271 -8.1935271 0.0052068901 -0.00027682528 0.00011841794 0.015779078 -8.1935271 0 893400 -8.1935271 -8.1935271 0.00657357 0.0082487204 0.0079519847 0.0035200048 -8.1935271 0 893500 -8.1935271 -8.1935271 -3.8380408e-05 0.002669841 0.00277741 -0.0055623922 -8.1935271 0 893600 -8.1935271 -8.1935271 -0.0052992761 -0.0041728542 -0.0045580969 -0.0071668772 -8.1935271 0 893700 -8.1935271 -8.1935271 4.5251633e-05 0.00022074987 -0.0001637603 7.8765322e-05 -8.1935271 0 893777 -8.1935271 -8.1935271 -4.7670847e-05 0.00019118232 -0.00016906351 -0.00016513134 -8.1935271 0 Loop time of 13.7012 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 = -8.19339934711 -8.19352711735 -8.19352711735 Force two-norm initial, final = 0.0439014 8.47358e-07 Force max component initial, final = 0.038758 5.13493e-07 Final line search alpha, max atom move = 1 5.13493e-07 Iterations, force evaluations = 861 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 93.87 Neigh | 0.024405 | 0.024405 | 0.024405 | 0.0 | 0.18 Comm | 0.22415 | 0.22415 | 0.22415 | 0.0 | 1.64 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.01 Other | | 0.5898 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 893777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893777 -8.1913469 -8.1913469 4.1763136 -2.8993815 4.1410314 11.287291 -8.1913469 0 893800 -8.191418 -8.191418 -0.38214684 -1.6327531 1.9848408 -1.4985282 -8.191418 0 893900 -8.191425 -8.191425 -0.022577678 -0.028230359 0.010116327 -0.049619002 -8.191425 0 894000 -8.1914251 -8.1914251 -0.018659723 -0.01413249 -0.043232883 0.0013862031 -8.1914251 0 894100 -8.1914252 -8.1914252 0.054766191 0.018479592 0.026499991 0.11931899 -8.1914252 0 894200 -8.1914253 -8.1914253 0.0093305534 -0.0051128107 0.031586828 0.0015176431 -8.1914253 0 894280 -8.1914253 -8.1914253 0.00053417175 0.00032855458 0.00089075431 0.00038320635 -8.1914253 0 Loop time of 8.02352 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19134686825 -8.19142527204 -8.19142527204 Force two-norm initial, final = 0.0339097 2.75225e-06 Force max component initial, final = 0.0303136 2.39258e-06 Final line search alpha, max atom move = 1 2.39258e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5117 | 7.5117 | 7.5117 | 0.0 | 93.62 Neigh | 0.048807 | 0.048807 | 0.048807 | 0.0 | 0.61 Comm | 0.055928 | 0.055928 | 0.055928 | 0.0 | 0.70 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.4058 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 894280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894280 -8.1899944 -8.1899944 2.7673955 -1.8245701 2.6313125 7.495444 -8.1899944 0 894300 -8.1900253 -8.1900253 -0.78693731 0.15077427 -1.5635047 -0.9480815 -8.1900253 0 894400 -8.1900293 -8.1900293 0.022056515 0.042415383 -0.0068913201 0.030645483 -8.1900293 0 894500 -8.1900294 -8.1900294 0.022060951 0.045557338 0.02003643 0.00058908454 -8.1900294 0 894600 -8.1900294 -8.1900294 0.0020818147 0.0021966174 0.0050459128 -0.000997086 -8.1900294 0 894700 -8.1900294 -8.1900294 -0.00030962084 0.0051305404 -0.0051592373 -0.0009001656 -8.1900294 0 894755 -8.1900294 -8.1900294 -0.00051826905 -0.0005326613 -0.001023881 1.7351909e-06 -8.1900294 0 Loop time of 7.56073 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 = -8.18999443755 -8.1900293859 -8.1900293859 Force two-norm initial, final = 0.0223564 3.23865e-06 Force max component initial, final = 0.0201335 2.75052e-06 Final line search alpha, max atom move = 1 2.75052e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8901 | 6.8901 | 6.8901 | 0.0 | 91.13 Neigh | 0.024402 | 0.024402 | 0.024402 | 0.0 | 0.32 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 2.07 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.037709 | 0.037709 | 0.037709 | 0.0 | 0.50 Other | | 0.4522 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 894755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894755 -8.1893843 -8.1893843 1.2409576 -0.82272607 1.1474936 3.3981054 -8.1893843 0 894800 -8.1893913 -8.1893913 0.058252444 -0.24760815 0.18916648 0.233199 -8.1893913 0 894900 -8.1893917 -8.1893917 0.043801626 0.071093943 0.0096620723 0.050648863 -8.1893917 0 895000 -8.1893917 -8.1893917 -0.015531068 -0.0070255036 -0.014669585 -0.024898114 -8.1893917 0 895100 -8.1893917 -8.1893917 0.00030661538 0.0047815202 0.0023617783 -0.0062234523 -8.1893917 0 895200 -8.1893917 -8.1893917 -6.856425e-05 6.6304958e-06 -4.1596685e-05 -0.00017072656 -8.1893917 0 895300 -8.1893917 -8.1893917 -4.4480355e-06 2.3273473e-05 4.1375822e-06 -4.0755161e-05 -8.1893917 0 895400 -8.1893917 -8.1893917 4.0129871e-05 0.0001028144 5.3484514e-05 -3.5909296e-05 -8.1893917 0 895454 -8.1893917 -8.1893917 -5.2443446e-06 -1.062414e-05 -1.1254613e-05 6.1457183e-06 -8.1893917 0 Loop time of 11.0323 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18938425435 -8.18939170351 -8.18939170351 Force two-norm initial, final = 0.0101025 4.47712e-08 Force max component initial, final = 0.00912868 3.02359e-08 Final line search alpha, max atom move = 1 3.02359e-08 Iterations, force evaluations = 699 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 95.11 Neigh | 0.0026567 | 0.0026567 | 0.0026567 | 0.0 | 0.02 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 1.30 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.01 Other | | 0.3911 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 895454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895454 -8.1895321 -8.1895321 -0.26392538 0.14058655 -0.23573813 -0.69662456 -8.1895321 0 895500 -8.1895323 -8.1895323 -0.0026368907 0.0043767804 -0.0086748868 -0.0036125658 -8.1895323 0 895600 -8.1895323 -8.1895323 -0.0001689337 -0.00059211361 -0.00032062954 0.00040594203 -8.1895323 0 895700 -8.1895323 -8.1895323 -6.6344707e-06 -3.0910055e-05 2.8277704e-05 -1.7271062e-05 -8.1895323 0 895800 -8.1895323 -8.1895323 -2.2537001e-07 3.1653117e-08 1.0815486e-07 -8.1591801e-07 -8.1895323 0 895900 -8.1895323 -8.1895323 -1.5704471e-08 -3.467659e-09 -2.9137458e-08 -1.4508297e-08 -8.1895323 0 895935 -8.1895323 -8.1895323 1.1738639e-09 1.9598767e-09 1.5450558e-09 1.6659287e-11 -8.1895323 0 Loop time of 7.58695 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 = -8.18953208763 -8.18953234569 -8.18953234569 Force two-norm initial, final = 0.00204365 7.79745e-12 Force max component initial, final = 0.00187151 5.26522e-12 Final line search alpha, max atom move = 1 5.26522e-12 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0182 | 7.0182 | 7.0182 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090499 | 0.090499 | 0.090499 | 0.0 | 1.19 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.02137 | 0.02137 | 0.02137 | 0.0 | 0.28 Other | | 0.4567 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 895935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895935 -8.1904352 -8.1904352 -1.726152 1.0805211 -1.5837345 -4.6752426 -8.1904352 0 896000 -8.1904487 -8.1904487 0.10469421 0.22678634 0.052787811 0.034508486 -8.1904487 0 896100 -8.1904489 -8.1904489 0.0015308188 0.014450294 -0.020218935 0.010361097 -8.1904489 0 896200 -8.1904489 -8.1904489 4.8801014e-05 -1.2971795e-05 -0.00031960354 0.00047897838 -8.1904489 0 896278 -8.1904489 -8.1904489 8.9393658e-05 8.0543364e-05 0.00020454838 -1.6910765e-05 -8.1904489 0 Loop time of 5.43105 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19043516694 -8.19044887 -8.19044887 Force two-norm initial, final = 0.0138475 5.94995e-07 Force max component initial, final = 0.0125601 5.49486e-07 Final line search alpha, max atom move = 1 5.49486e-07 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2808 | 5.2808 | 5.2808 | 0.0 | 97.23 Neigh | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.02 Comm | 0.069656 | 0.069656 | 0.069656 | 0.0 | 1.28 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.01 Other | | 0.07842 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 896278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896278 -8.1920689 -8.1920689 -3.1030611 2.0182521 -2.9368829 -8.3905526 -8.1920689 0 896300 -8.1921092 -8.1921092 0.067710788 0.10083097 0.099015667 0.0032857318 -8.1921092 0 896400 -8.1921127 -8.1921127 0.18025596 0.30660258 0.063238808 0.17092649 -8.1921127 0 896500 -8.1921135 -8.1921135 0.047865141 0.0021141096 0.082399605 0.059081708 -8.1921135 0 896600 -8.1921139 -8.1921139 0.082139404 0.13681132 0.032248934 0.077357955 -8.1921139 0 896700 -8.1921143 -8.1921143 0.0077570285 0.047456785 0.025219616 -0.049405316 -8.1921143 0 896800 -8.1921143 -8.1921143 -0.0057548307 0.023132339 0.00026326713 -0.040660098 -8.1921143 0 896900 -8.1921143 -8.1921143 -0.0063276683 0.0023494446 -0.005126602 -0.016205847 -8.1921143 0 897000 -8.1921143 -8.1921143 0.00024188449 -0.00074345647 -4.8138785e-05 0.0015172487 -8.1921143 0 897100 -8.1921143 -8.1921143 0.00055170731 0.00057192428 0.00078938623 0.00029381144 -8.1921143 0 897200 -8.1921143 -8.1921143 1.1697498e-05 3.6350412e-06 3.7048667e-05 -5.5912142e-06 -8.1921143 0 897251 -8.1921143 -8.1921143 -9.9407798e-05 -4.2868085e-05 -0.00015847397 -9.6881336e-05 -8.1921143 0 Loop time of 15.4096 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 = -8.19206886457 -8.19211434328 -8.19211434328 Force two-norm initial, final = 0.0249854 5.36477e-07 Force max component initial, final = 0.0225397 4.25662e-07 Final line search alpha, max atom move = 1 4.25662e-07 Iterations, force evaluations = 973 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.734 | 14.734 | 14.734 | 0.0 | 95.62 Neigh | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.14 Comm | 0.17081 | 0.17081 | 0.17081 | 0.0 | 1.11 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 0.01 Other | | 0.4801 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 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 : 897251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897251 -8.1943713 -8.1943713 -4.369498 2.8943736 -4.2626147 -11.740253 -8.1943713 0 897300 -8.1944592 -8.1944592 -0.022416238 -0.038577269 0.12218638 -0.15085783 -8.1944592 0 897400 -8.1944615 -8.1944615 0.026564169 0.0085652341 0.049979441 0.021147833 -8.1944615 0 897500 -8.1944616 -8.1944616 -0.0028648526 -0.003497073 -0.0033255539 -0.0017719308 -8.1944616 0 897550 -8.1944616 -8.1944616 -4.2280267e-05 0.00017737695 -0.00061067609 0.00030645834 -8.1944616 0 Loop time of 4.74361 on 1 procs for 299 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.194371269 -8.19446155025 -8.19446155025 Force two-norm initial, final = 0.0351299 2.26604e-06 Force max component initial, final = 0.0315338 1.64e-06 Final line search alpha, max atom move = 1 1.64e-06 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5051 | 4.5051 | 4.5051 | 0.0 | 94.97 Neigh | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.46 Comm | 0.052168 | 0.052168 | 0.052168 | 0.0 | 1.10 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.44 Other | | 0.1435 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 897550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897550 -8.1972155 -8.1972155 -5.2871814 3.9015591 -5.5406106 -14.222493 -8.1972155 0 897600 -8.1973461 -8.1973461 0.29637244 -0.31037791 0.25774408 0.94175115 -8.1973461 0 897700 -8.1973502 -8.1973502 0.085721219 0.1345606 0.22159864 -0.098995586 -8.1973502 0 897800 -8.1973506 -8.1973506 0.098867501 0.096361773 0.13197523 0.0682655 -8.1973506 0 897900 -8.1973508 -8.1973508 0.022410465 -0.04059065 0.067710746 0.040111299 -8.1973508 0 898000 -8.197351 -8.197351 -0.0041832151 0.0070694575 -0.014998518 -0.0046205844 -8.197351 0 898100 -8.197351 -8.197351 -7.1786433e-05 0.0038425739 7.4731793e-05 -0.004132665 -8.197351 0 898200 -8.197351 -8.197351 0.00021932522 -0.00098313213 2.1832573e-05 0.0016192752 -8.197351 0 898286 -8.197351 -8.197351 -1.7406407e-07 -6.7908613e-06 -6.2761632e-06 1.2544832e-05 -8.197351 0 Loop time of 11.65 on 1 procs for 736 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19721554837 -8.19735099491 -8.19735099491 Force two-norm initial, final = 0.0431482 1.11849e-07 Force max component initial, final = 0.0381938 3.369e-08 Final line search alpha, max atom move = 0.5 1.6845e-08 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 94.45 Neigh | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.95 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 1.57 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.01 Other | | 0.3511 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 898286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898286 -8.2003651 -8.2003651 -5.7144053 5.0108665 -6.7468629 -15.40722 -8.2003651 0 898300 -8.2004988 -8.2004988 0.68949712 -0.2209353 2.1527959 0.1366307 -8.2004988 0 898400 -8.2005275 -8.2005275 -0.11864884 -0.18348927 -0.171527 -0.00093023794 -8.2005275 0 898500 -8.2005276 -8.2005276 -0.0053097164 -0.016876172 -0.015771015 0.016718037 -8.2005276 0 898600 -8.2005276 -8.2005276 0.012984241 -0.0056968002 -0.0029945106 0.047644035 -8.2005276 0 898700 -8.2005276 -8.2005276 -0.00074018808 0.022024308 -0.029469196 0.0052243241 -8.2005276 0 898800 -8.2005276 -8.2005276 0.0053764387 0.007323495 -0.0089722814 0.017778103 -8.2005276 0 898900 -8.2005276 -8.2005276 0.0011907904 0.0010430808 0.0011638974 0.001365393 -8.2005276 0 898923 -8.2005276 -8.2005276 2.17148e-05 1.5896438e-05 5.6801463e-05 -7.5535021e-06 -8.2005276 0 Loop time of 10.0934 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20036514638 -8.20052763171 -8.20052763171 Force two-norm initial, final = 0.0480221 1.76054e-07 Force max component initial, final = 0.041366 1.52481e-07 Final line search alpha, max atom move = 1 1.52481e-07 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0647 | 9.0647 | 9.0647 | 0.0 | 89.81 Neigh | 0.044787 | 0.044787 | 0.044787 | 0.0 | 0.44 Comm | 0.27614 | 0.27614 | 0.27614 | 0.0 | 2.74 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.01 Other | | 0.7061 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 898923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898923 -8.2034093 -8.2034093 -5.4163038 6.1633991 -7.8216675 -14.590643 -8.2034093 0 899000 -8.2035545 -8.2035545 0.10900988 0.6663943 -0.10274821 -0.23661644 -8.2035545 0 899100 -8.2035578 -8.2035578 -0.12672827 -0.1688131 0.057764938 -0.26913666 -8.2035578 0 899200 -8.203558 -8.203558 0.0037698118 -0.0038812563 -0.03221675 0.047407441 -8.203558 0 899300 -8.2035581 -8.2035581 -0.012401729 -0.0075943945 -0.017440624 -0.01217017 -8.2035581 0 899400 -8.2035581 -8.2035581 0.0034618052 0.0010628012 0.0067575426 0.0025650718 -8.2035581 0 899500 -8.2035581 -8.2035581 -3.8145058e-05 6.5978539e-05 -0.00018643576 6.0220494e-06 -8.2035581 0 899600 -8.2035581 -8.2035581 1.0621648e-05 -5.9174391e-05 0.00010949406 -1.8454726e-05 -8.2035581 0 899666 -8.2035581 -8.2035581 -6.7261481e-06 5.4620398e-06 -8.1251039e-06 -1.751538e-05 -8.2035581 0 Loop time of 11.7872 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20340932234 -8.20355812289 -8.20355812289 Force two-norm initial, final = 0.0482361 5.40632e-08 Force max component initial, final = 0.0391643 4.70178e-08 Final line search alpha, max atom move = 1 4.70178e-08 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 93.66 Neigh | 0.0040278 | 0.0040278 | 0.0040278 | 0.0 | 0.03 Comm | 0.088396 | 0.088396 | 0.088396 | 0.0 | 0.75 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.01 Other | | 0.6533 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 899666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899666 -8.2057038 -8.2057038 -3.9552141 7.4104851 -8.4973522 -10.778775 -8.2057038 0 899700 -8.205784 -8.205784 -0.073069101 -0.043328288 -0.13362361 -0.042255407 -8.205784 0 899800 -8.205788 -8.205788 0.026647427 0.025120168 -0.01321936 0.068041474 -8.205788 0 899900 -8.205788 -8.205788 0.0004324393 0.0010061875 0.00048409363 -0.00019296329 -8.205788 0 899957 -8.205788 -8.205788 -0.00017965727 6.1788133e-05 -0.0001339536 -0.00046680633 -8.205788 0 Loop time of 4.61595 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20570379025 -8.20578802582 -8.20578802582 Force two-norm initial, final = 0.0423759 1.35256e-06 Force max component initial, final = 0.0289261 1.25279e-06 Final line search alpha, max atom move = 1 1.25279e-06 Iterations, force evaluations = 291 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4834 | 4.4834 | 4.4834 | 0.0 | 97.13 Neigh | 0.02721 | 0.02721 | 0.02721 | 0.0 | 0.59 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 0.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.01 Other | | 0.09342 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 899957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899957 -8.2064033 -8.2064033 -1.0708445 8.5085367 -8.6018757 -3.1191944 -8.2064033 0 900000 -8.2064154 -8.2064154 -0.098385988 0.046427506 -0.37012981 0.02854434 -8.2064154 0 900100 -8.2064157 -8.2064157 -0.015862806 0.08532037 -0.083083838 -0.049824949 -8.2064157 0 900200 -8.2064158 -8.2064158 0.025119931 0.046354019 -0.0087658727 0.037771647 -8.2064158 0 900300 -8.2064158 -8.2064158 -0.013270508 -0.010864297 -0.013373733 -0.015573495 -8.2064158 0 900400 -8.2064158 -8.2064158 0.0030011935 0.0078780086 0.0060628861 -0.0049373143 -8.2064158 0 900500 -8.2064158 -8.2064158 1.5937391e-05 -2.427572e-05 3.207521e-05 4.0012682e-05 -8.2064158 0 900600 -8.2064158 -8.2064158 1.8962996e-06 -6.9155173e-07 3.1191887e-07 6.0685315e-06 -8.2064158 0 900700 -8.2064158 -8.2064158 1.4530203e-06 1.5542036e-06 1.7013045e-06 1.1035528e-06 -8.2064158 0 900800 -8.2064158 -8.2064158 -1.1422694e-07 -2.2588278e-07 -2.2604152e-07 1.0924347e-07 -8.2064158 0 900900 -8.2064158 -8.2064158 -3.6993959e-09 1.1990741e-08 2.5621432e-10 -2.3345143e-08 -8.2064158 0 901000 -8.2064158 -8.2064158 1.8310011e-09 2.0854968e-09 1.8215814e-09 1.5859251e-09 -8.2064158 0 901003 -8.2064158 -8.2064158 5.2929272e-11 1.4062163e-10 8.212856e-11 -6.3962371e-11 -8.2064158 0 Loop time of 16.4405 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 = -8.20640333088 -8.20641581658 -8.20641581658 Force two-norm initial, final = 0.0335808 6.90361e-13 Force max component initial, final = 0.0230805 3.77199e-13 Final line search alpha, max atom move = 1 3.77199e-13 Iterations, force evaluations = 1046 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.951 | 15.951 | 15.951 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.97 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 0.01 Other | | 0.3265 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 901003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901003 -8.2047255 -8.2047255 3.1405977 9.0107691 -7.9403769 8.3514009 -8.2047255 0 901100 -8.2047744 -8.2047744 0.080831705 0.08012229 0.17963683 -0.017264004 -8.2047744 0 901200 -8.2047749 -8.2047749 -0.0022341554 -0.02497341 0.0021419901 0.016128953 -8.2047749 0 901300 -8.204775 -8.204775 -0.01016798 -0.0060038439 0.00014545949 -0.024645555 -8.204775 0 901400 -8.204775 -8.204775 0.00068991201 -0.0043464251 0.0020141541 0.004402007 -8.204775 0 901500 -8.204775 -8.204775 -0.0046249555 -0.0047645703 -0.0014621675 -0.0076481288 -8.204775 0 901600 -8.204775 -8.204775 0.00011328555 0.00011701109 0.00019250296 3.0342594e-05 -8.204775 0 901700 -8.204775 -8.204775 3.9702501e-06 1.2189373e-06 -2.0248117e-05 3.093993e-05 -8.204775 0 901713 -8.204775 -8.204775 9.5997656e-08 -2.7350654e-06 3.0776648e-06 -5.4606443e-08 -8.204775 0 Loop time of 11.1958 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20472553013 -8.20477496687 -8.20477496687 Force two-norm initial, final = 0.0395845 3.3544e-08 Force max component initial, final = 0.0241766 8.26064e-09 Final line search alpha, max atom move = 0.5 4.13032e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 94.53 Neigh | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.01 Comm | 0.16026 | 0.16026 | 0.16026 | 0.0 | 1.43 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.20 Other | | 0.4286 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 901713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901713 -8.2004225 -8.2004225 7.978524 8.6381294 -6.5363712 21.833814 -8.2004225 0 901800 -8.2007104 -8.2007104 -0.14230272 -0.29236219 -0.18077996 0.046233998 -8.2007104 0 901900 -8.2007115 -8.2007115 0.045287703 0.053557677 0.15309174 -0.070786305 -8.2007115 0 902000 -8.2007116 -8.2007116 0.00035624111 -0.020353162 -0.003981028 0.025402914 -8.2007116 0 902100 -8.2007116 -8.2007116 -0.0068788908 -0.014650106 -0.0025664123 -0.0034201544 -8.2007116 0 902200 -8.2007116 -8.2007116 0.0018817103 0.0011934056 0.0056189898 -0.0011672644 -8.2007116 0 902300 -8.2007116 -8.2007116 1.7236609e-05 -4.6654531e-05 -2.4852937e-05 0.0001232173 -8.2007116 0 902400 -8.2007116 -8.2007116 -7.9306938e-05 -8.941151e-05 -5.0848061e-05 -9.7661243e-05 -8.2007116 0 902419 -8.2007116 -8.2007116 -4.795802e-08 -4.3884695e-08 -4.8888155e-08 -5.110121e-08 -8.2007116 0 Loop time of 11.1772 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20042254601 -8.2007116181 -8.2007116181 Force two-norm initial, final = 0.0667621 5.61399e-09 Force max component initial, final = 0.0585887 1.27968e-09 Final line search alpha, max atom move = 0.5 6.39839e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 96.15 Neigh | 0.046099 | 0.046099 | 0.046099 | 0.0 | 0.41 Comm | 0.083836 | 0.083836 | 0.083836 | 0.0 | 0.75 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.01 Other | | 0.2988 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 902419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902419 -8.1940699 -8.1940699 12.248101 7.4042401 -4.734275 34.074338 -8.1940699 0 902500 -8.1947195 -8.1947195 0.1860312 0.49008087 0.77603547 -0.70802274 -8.1947195 0 902600 -8.1947256 -8.1947256 0.028563204 0.015232014 0.046176778 0.024280821 -8.1947256 0 902700 -8.1947257 -8.1947257 -0.0065131913 0.0073990506 -0.010740097 -0.016198527 -8.1947257 0 902800 -8.1947257 -8.1947257 -0.00048235402 -0.0023122278 0.00051849803 0.00034666772 -8.1947257 0 902900 -8.1947257 -8.1947257 -0.00031511001 -0.00098702743 0.00035530142 -0.000313604 -8.1947257 0 903000 -8.1947257 -8.1947257 3.0915879e-05 9.1780396e-05 -2.2791276e-05 2.3758515e-05 -8.1947257 0 903098 -8.1947257 -8.1947257 4.466166e-05 7.0153199e-05 2.4285045e-05 3.9546736e-05 -8.1947257 0 Loop time of 10.7792 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1940699246 -8.19472569796 -8.19472569796 Force two-norm initial, final = 0.0966999 2.28745e-07 Force max component initial, final = 0.0914613 1.8839e-07 Final line search alpha, max atom move = 1 1.8839e-07 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9518 | 9.9518 | 9.9518 | 0.0 | 92.32 Neigh | 0.074696 | 0.074696 | 0.074696 | 0.0 | 0.69 Comm | 0.1241 | 0.1241 | 0.1241 | 0.0 | 1.15 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.01 Other | | 0.6269 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 903098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903098 -8.1867163 -8.1867163 14.906888 5.4734938 -3.048262 42.295432 -8.1867163 0 903100 -8.1867726 -8.1867726 -0.31403477 1.8706149 2.7986966 -5.6114158 -8.1867726 0 903200 -8.1876697 -8.1876697 -0.10014989 -0.16205727 -0.09784927 -0.040543122 -8.1876697 0 903300 -8.1876729 -8.1876729 -0.10443067 -0.095719095 -0.24697905 0.029406128 -8.1876729 0 903400 -8.1876732 -8.1876732 -0.079430577 -0.14343074 -0.13591285 0.041051852 -8.1876732 0 903500 -8.1876734 -8.1876734 0.035131461 0.031903826 0.038336736 0.03515382 -8.1876734 0 903600 -8.1876735 -8.1876735 -0.010781446 -0.0066086679 -0.0086439367 -0.017091734 -8.1876735 0 903700 -8.1876735 -8.1876735 0.011330355 -0.0024953238 -7.35397e-05 0.036559929 -8.1876735 0 903800 -8.1876735 -8.1876735 5.6294424e-05 0.0005557377 -0.00020838562 -0.00017846881 -8.1876735 0 903900 -8.1876735 -8.1876735 -0.00065426471 -0.00048435952 -0.00074621108 -0.00073222353 -8.1876735 0 903917 -8.1876735 -8.1876735 2.2015867e-05 -3.2951104e-05 7.2279081e-05 2.6719625e-05 -8.1876735 0 Loop time of 13.0224 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 = -8.1867162754 -8.18767347371 -8.18767347371 Force two-norm initial, final = 0.117583 2.75246e-07 Force max component initial, final = 0.113579 1.94211e-07 Final line search alpha, max atom move = 1 1.94211e-07 Iterations, force evaluations = 819 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.922 | 11.922 | 11.922 | 0.0 | 91.55 Neigh | 0.13113 | 0.13113 | 0.13113 | 0.0 | 1.01 Comm | 0.32909 | 0.32909 | 0.32909 | 0.0 | 2.53 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.01 Other | | 0.6384 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903917 -8.179283 -8.179283 15.813404 3.4094084 -1.754089 45.784892 -8.179283 0 904000 -8.1803481 -8.1803481 -0.42945438 -0.34136629 -0.41870642 -0.52829045 -8.1803481 0 904100 -8.1803569 -8.1803569 -0.24541962 -0.1382064 -0.19425281 -0.40379964 -8.1803569 0 904200 -8.180359 -8.180359 -0.19894414 -0.059264853 -0.47256537 -0.065002203 -8.180359 0 904300 -8.1803642 -8.1803642 0.0069083775 -0.11275226 0.11121448 0.022262914 -8.1803642 0 904400 -8.1803643 -8.1803643 -0.042303963 -0.084852596 -0.035307091 -0.006752203 -8.1803643 0 904500 -8.1803643 -8.1803643 0.011654696 0.0021153226 0.019991841 0.012856924 -8.1803643 0 904600 -8.1803643 -8.1803643 -0.00051717399 -0.0019531567 0.0009986193 -0.00059698462 -8.1803643 0 904700 -8.1803643 -8.1803643 -4.3954394e-05 4.7445253e-05 -3.6134371e-05 -0.00014317406 -8.1803643 0 904800 -8.1803643 -8.1803643 -5.7431806e-05 -6.9947696e-05 2.6466437e-05 -0.00012881416 -8.1803643 0 904900 -8.1803643 -8.1803643 -1.7303178e-05 -3.2376557e-05 4.9168808e-06 -2.4449859e-05 -8.1803643 0 904974 -8.1803643 -8.1803643 -1.5551555e-09 4.3261065e-11 -6.8760194e-09 2.167292e-09 -8.1803643 0 Loop time of 16.8047 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17928297772 -8.18036429405 -8.18036429405 Force two-norm initial, final = 0.126362 3.64708e-09 Force max component initial, final = 0.123019 6.86208e-10 Final line search alpha, max atom move = 0.5 3.43104e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.694 | 15.694 | 15.694 | 0.0 | 93.39 Neigh | 0.10434 | 0.10434 | 0.10434 | 0.0 | 0.62 Comm | 0.28985 | 0.28985 | 0.28985 | 0.0 | 1.72 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0022695 | 0.0022695 | 0.0022695 | 0.0 | 0.01 Other | | 0.714 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 904974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904974 -8.1723193 -8.1723193 15.346279 1.5462559 -0.88434188 45.376923 -8.1723193 0 905000 -8.1732543 -8.1732543 -1.505063 1.4769378 -2.5166894 -3.4754374 -8.1732543 0 905100 -8.1733593 -8.1733593 -0.31809986 -0.79069944 0.16212602 -0.32572614 -8.1733593 0 905200 -8.173361 -8.173361 0.024175726 -0.051855006 0.034009269 0.090372915 -8.173361 0 905300 -8.1733615 -8.1733615 0.02744795 -0.072507165 0.06430849 0.090542526 -8.1733615 0 905400 -8.1733616 -8.1733616 0.0065874321 0.0080719234 0.011129089 0.00056128381 -8.1733616 0 905500 -8.1733616 -8.1733616 6.9603144e-06 0.00033787515 -0.00069033544 0.00037334124 -8.1733616 0 905600 -8.1733616 -8.1733616 -0.00030231224 -0.00054428644 9.4831738e-06 -0.00037213345 -8.1733616 0 905689 -8.1733616 -8.1733616 2.4155297e-09 7.2224712e-08 3.4338695e-07 -4.0836507e-07 -8.1733616 0 Loop time of 11.4082 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17231925484 -8.17336162914 -8.17336162914 Force two-norm initial, final = 0.124887 1.91284e-09 Force max component initial, final = 0.121999 1.09785e-09 Final line search alpha, max atom move = 0.5 5.48927e-10 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 90.40 Neigh | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.88 Comm | 0.29621 | 0.29621 | 0.29621 | 0.0 | 2.60 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.19 Other | | 0.6774 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 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 : 905689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905689 -8.1660776 -8.1660776 14.06287 0.10528275 -0.35009083 42.433417 -8.1660776 0 905700 -8.1668084 -8.1668084 -2.7911436 -4.3711279 -5.3090443 1.3067414 -8.1668084 0 905800 -8.166979 -8.166979 -0.15630672 -0.10122563 -0.19658692 -0.1711076 -8.166979 0 905900 -8.1669816 -8.1669816 -0.0065545705 -0.43679974 -0.076761505 0.49389754 -8.1669816 0 906000 -8.1669837 -8.1669837 0.0023372421 -0.0014791198 0.024338548 -0.015847702 -8.1669837 0 906100 -8.1669837 -8.1669837 0.0018399134 0.0043424653 0.0030900613 -0.0019127863 -8.1669837 0 906200 -8.1669837 -8.1669837 0.0046076335 0.0047279284 0.0046722592 0.0044227129 -8.1669837 0 906300 -8.1669837 -8.1669837 0.0030167847 0.0014803569 0.0019847281 0.005585269 -8.1669837 0 906400 -8.1669837 -8.1669837 -0.0034599602 0.003063699 -0.0037076831 -0.0097358963 -8.1669837 0 906500 -8.1669837 -8.1669837 -6.4588531e-05 -0.00019864672 -6.8451803e-05 7.3332926e-05 -8.1669837 0 906600 -8.1669837 -8.1669837 -8.486746e-07 -1.177098e-06 7.1599905e-07 -2.0849249e-06 -8.1669837 0 906700 -8.1669837 -8.1669837 -6.7793958e-08 -4.4703363e-08 -1.6239073e-07 3.71222e-09 -8.1669837 0 906745 -8.1669837 -8.1669837 -5.8476009e-10 7.3171648e-09 -4.8438876e-10 -8.5870563e-09 -8.1669837 0 Loop time of 16.7659 on 1 procs for 1056 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 = -8.16607757014 -8.16698374314 -8.16698374314 Force two-norm initial, final = 0.116692 4.0207e-11 Force max component initial, final = 0.114158 2.31009e-11 Final line search alpha, max atom move = 0.5 1.15504e-11 Iterations, force evaluations = 1056 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.909 | 15.909 | 15.909 | 0.0 | 94.89 Neigh | 0.057948 | 0.057948 | 0.057948 | 0.0 | 0.35 Comm | 0.24353 | 0.24353 | 0.24353 | 0.0 | 1.45 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0022473 | 0.0022473 | 0.0022473 | 0.0 | 0.01 Other | | 0.5533 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 906745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906745 -8.1606367 -8.1606367 12.460767 -0.75390576 -0.044279896 38.180487 -8.1606367 0 906800 -8.1613452 -8.1613452 0.10646048 0.011305949 0.3330801 -0.02500462 -8.1613452 0 906900 -8.1613574 -8.1613574 0.21255437 0.27293123 0.063075685 0.30165621 -8.1613574 0 907000 -8.1613616 -8.1613616 0.26433555 0.45467887 0.40186586 -0.063538091 -8.1613616 0 907100 -8.1613677 -8.1613677 0.029705115 0.014242454 0.091890388 -0.017017498 -8.1613677 0 907200 -8.1613721 -8.1613721 0.0021551351 -0.0098655876 0.0048584845 0.011472508 -8.1613721 0 907300 -8.1613721 -8.1613721 -0.000797848 0.00025075237 -0.0017758181 -0.00086847823 -8.1613721 0 907400 -8.1613721 -8.1613721 0.00040408755 0.00085592156 -6.2645583e-05 0.00041898669 -8.1613721 0 907500 -8.1613721 -8.1613721 3.2104443e-05 9.9880222e-05 3.0581201e-06 -6.6250135e-06 -8.1613721 0 907524 -8.1613721 -8.1613721 -1.1454685e-05 -2.5597802e-05 -2.7666833e-05 1.8900582e-05 -8.1613721 0 Loop time of 12.3689 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16063671384 -8.16137206264 -8.16137206264 Force two-norm initial, final = 0.105004 1.34635e-07 Force max component initial, final = 0.10278 7.45158e-08 Final line search alpha, max atom move = 0.5 3.72579e-08 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 92.54 Neigh | 0.088126 | 0.088126 | 0.088126 | 0.0 | 0.71 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.86 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.022065 | 0.022065 | 0.022065 | 0.0 | 0.18 Other | | 0.7061 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 907524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907524 -8.1620095 -8.1620095 -1.2593125 -0.28782713 0.41928766 -3.9093979 -8.1620095 0 907600 -8.1620181 -8.1620181 0.027390893 -0.24695616 0.13263493 0.19649391 -8.1620181 0 907700 -8.1620185 -8.1620185 -0.0023164081 0.032822828 0.1283702 -0.16814225 -8.1620185 0 907800 -8.1620186 -8.1620186 -0.0093325269 -0.0027582542 -0.043432661 0.018193335 -8.1620186 0 907900 -8.1620186 -8.1620186 -0.012954827 -0.023443443 -0.015802883 0.00038184528 -8.1620186 0 908000 -8.1620186 -8.1620186 0.013048457 0.017487626 0.012482949 0.0091747963 -8.1620186 0 908100 -8.1620186 -8.1620186 -0.0060212422 -0.0056198192 -0.0059356768 -0.0065082307 -8.1620186 0 908200 -8.1620186 -8.1620186 0.0050969185 0.0025256441 0.0047223097 0.0080428016 -8.1620186 0 908300 -8.1620186 -8.1620186 0.00026167328 0.0020364655 -0.00085077426 -0.00040067145 -8.1620186 0 908399 -8.1620186 -8.1620186 1.6644065e-08 -1.5884908e-06 8.305045e-07 8.0791846e-07 -8.1620186 0 Loop time of 13.7905 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 = -8.16200945132 -8.16201861576 -8.16201861576 Force two-norm initial, final = 0.0108398 1.18232e-08 Force max component initial, final = 0.01053 4.27833e-09 Final line search alpha, max atom move = 1 4.27833e-09 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 94.85 Neigh | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.01 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 1.09 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.01 Other | | 0.5567 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 908399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908399 -8.1566364 -8.1566364 10.74877 -1.2466813 0.22023704 33.272755 -8.1566364 0 908400 -8.1566658 -8.1566658 -6.4178278 -8.030659 -7.4178532 -3.8049714 -8.1566658 0 908500 -8.1571915 -8.1571915 -0.069485088 0.46129267 -0.38304262 -0.28670531 -8.1571915 0 908600 -8.1571951 -8.1571951 -0.22008431 -0.18259655 -0.39216066 -0.085495717 -8.1571951 0 908700 -8.1571967 -8.1571967 0.053592643 -0.23504056 0.19258506 0.20323342 -8.1571967 0 908800 -8.1571998 -8.1571998 0.083762851 0.030452939 0.17924855 0.041587067 -8.1571998 0 908900 -8.1572 -8.1572 0.06684062 0.10438294 -0.053407952 0.14954687 -8.1572 0 909000 -8.1572 -8.1572 0.0087714842 0.017360283 -0.0060181117 0.014972282 -8.1572 0 909100 -8.1572 -8.1572 0.0018894086 0.0031606243 0.0013935752 0.0011140264 -8.1572 0 909200 -8.1572 -8.1572 -6.203193e-05 -5.7818184e-05 -0.00012598308 -2.2945252e-06 -8.1572 0 909241 -8.1572 -8.1572 4.5357481e-07 -3.7896659e-07 8.9856217e-07 8.4112883e-07 -8.1572 0 Loop time of 13.3466 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 = -8.15663644331 -8.1572000277 -8.1572000277 Force two-norm initial, final = 0.0915484 1.81276e-08 Force max component initial, final = 0.0896142 4.29226e-09 Final line search alpha, max atom move = 1 4.29226e-09 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.378 | 12.378 | 12.378 | 0.0 | 92.74 Neigh | 0.087908 | 0.087908 | 0.087908 | 0.0 | 0.66 Comm | 0.1986 | 0.1986 | 0.1986 | 0.0 | 1.49 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.16 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.01 Other | | 0.6594 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 909241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909241 -8.1527449 -8.1527449 9.069707 -1.402541 0.28002481 28.331637 -8.1527449 0 909300 -8.1531481 -8.1531481 -2.8715888 -0.30882667 -4.1521122 -4.1538276 -8.1531481 0 909400 -8.1531581 -8.1531581 0.0051847499 -0.11037351 -0.092610034 0.2185378 -8.1531581 0 909500 -8.1531582 -8.1531582 0.00070599047 -0.0023261625 0.001545913 0.0028982209 -8.1531582 0 909600 -8.1531582 -8.1531582 1.5572493e-05 2.6742783e-05 2.0632345e-05 -6.5765008e-07 -8.1531582 0 909700 -8.1531582 -8.1531582 0.00011990828 -7.9112601e-05 -0.0001688385 0.00060767593 -8.1531582 0 909782 -8.1531582 -8.1531582 -5.282789e-05 6.4113831e-06 -2.1727003e-05 -0.00014316805 -8.1531582 0 Loop time of 8.63689 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15274486687 -8.15315815522 -8.15315815522 Force two-norm initial, final = 0.0779917 3.95725e-07 Force max component initial, final = 0.0763457 3.85799e-07 Final line search alpha, max atom move = 1 3.85799e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0333 | 8.0333 | 8.0333 | 0.0 | 93.01 Neigh | 0.035146 | 0.035146 | 0.035146 | 0.0 | 0.41 Comm | 0.11904 | 0.11904 | 0.11904 | 0.0 | 1.38 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.01 Other | | 0.448 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 909782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909782 -8.14957 -8.14957 7.4528982 -1.3532792 0.29101549 23.420958 -8.14957 0 909800 -8.1498111 -8.1498111 0.84538061 0.71457685 1.1108021 0.71076287 -8.1498111 0 909900 -8.1498509 -8.1498509 -0.45687473 -0.83359936 0.2544394 -0.79146423 -8.1498509 0 910000 -8.1498543 -8.1498543 0.1541226 0.088267074 0.2820987 0.092002013 -8.1498543 0 910100 -8.1498556 -8.1498556 -0.00059924799 0.22150263 -0.046190551 -0.17710982 -8.1498556 0 910200 -8.1498564 -8.1498564 -0.001611311 0.0035822903 -0.013189293 0.0047730694 -8.1498564 0 910300 -8.1498564 -8.1498564 9.2140196e-05 0.00047311169 -0.0046378113 0.0044411202 -8.1498564 0 910400 -8.1498564 -8.1498564 0.00068326769 0.00071053561 -0.00032799015 0.0016672576 -8.1498564 0 910486 -8.1498564 -8.1498564 -2.2348277e-06 4.4086779e-06 -7.1305531e-06 -3.9826079e-06 -8.1498564 0 Loop time of 11.1632 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14957000902 -8.14985639253 -8.14985639253 Force two-norm initial, final = 0.0645015 4.93308e-08 Force max component initial, final = 0.0631415 1.92302e-08 Final line search alpha, max atom move = 0.5 9.61512e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 94.58 Neigh | 0.048731 | 0.048731 | 0.048731 | 0.0 | 0.44 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.90 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 0.454 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 910486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910486 -8.1470651 -8.1470651 5.9262716 -1.164009 0.27552357 18.6673 -8.1470651 0 910500 -8.1472202 -8.1472202 0.83200663 0.46760879 2.0150544 0.013356707 -8.1472202 0 910600 -8.1472431 -8.1472431 -0.12733962 -1.0795863 -1.0048476 1.702415 -8.1472431 0 910700 -8.1472473 -8.1472473 0.107829 0.054619913 0.23857204 0.030295033 -8.1472473 0 910800 -8.1472489 -8.1472489 0.087696061 0.018459187 0.13377961 0.11084938 -8.1472489 0 910900 -8.1472496 -8.1472496 0.026346112 0.070600188 0.0088476134 -0.00040946463 -8.1472496 0 911000 -8.1472496 -8.1472496 0.038396323 0.043639161 0.063541522 0.0080082867 -8.1472496 0 911100 -8.1472496 -8.1472496 0.012705617 0.0016320413 0.019157109 0.017327701 -8.1472496 0 911200 -8.1472496 -8.1472496 0.0036706484 0.0091648792 0.0042917411 -0.002444675 -8.1472496 0 911300 -8.1472496 -8.1472496 -0.0051213394 -0.0046325306 -0.0050183809 -0.0057131068 -8.1472496 0 911400 -8.1472496 -8.1472496 4.7120732e-05 -0.00036342102 -1.4037333e-05 0.00051882055 -8.1472496 0 911440 -8.1472496 -8.1472496 -8.2267077e-05 -4.6254704e-05 0.0002096074 -0.00041015392 -8.1472496 0 Loop time of 15.1627 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 = -8.14706513513 -8.14724964028 -8.14724964028 Force two-norm initial, final = 0.0514236 1.39086e-06 Force max component initial, final = 0.0503455 1.10619e-06 Final line search alpha, max atom move = 1 1.10619e-06 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.168 | 14.168 | 14.168 | 0.0 | 93.44 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 0.18 Comm | 0.29323 | 0.29323 | 0.29323 | 0.0 | 1.93 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.01 Other | | 0.6714 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 911440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911440 -8.1451837 -8.1451837 4.4144569 -0.97574648 0.22876244 13.990355 -8.1451837 0 911500 -8.1452846 -8.1452846 -0.43229109 -0.41868811 0.036426435 -0.91461161 -8.1452846 0 911600 -8.145289 -8.145289 -0.019851538 -0.069526022 0.048113665 -0.038142258 -8.145289 0 911700 -8.1452894 -8.1452894 -0.039196036 -0.2041108 -0.023697827 0.11022052 -8.1452894 0 911800 -8.1452897 -8.1452897 0.0081680551 0.046082059 -0.10515681 0.083578919 -8.1452897 0 911900 -8.1452897 -8.1452897 0.0022552509 0.0026775261 0.010746495 -0.0066582684 -8.1452897 0 912000 -8.1452897 -8.1452897 0.00010896202 -2.406396e-05 0.00018044996 0.00017050006 -8.1452897 0 912100 -8.1452897 -8.1452897 1.0225637e-05 2.8913284e-05 8.3687842e-07 9.2674916e-07 -8.1452897 0 912159 -8.1452897 -8.1452897 7.792057e-08 7.8709345e-07 -5.4107909e-07 -1.2252646e-08 -8.1452897 0 Loop time of 11.4369 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 = -8.14518366989 -8.14528971555 -8.14528971555 Force two-norm initial, final = 0.0385658 2.59056e-09 Force max component initial, final = 0.0377438 2.124e-09 Final line search alpha, max atom move = 1 2.124e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 94.23 Neigh | 0.023086 | 0.023086 | 0.023086 | 0.0 | 0.20 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 1.24 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.01 Other | | 0.4934 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 912159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912159 -8.1438882 -8.1438882 2.9615699 -0.79808104 0.16554204 9.5172486 -8.1438882 0 912200 -8.1439363 -8.1439363 -0.042001146 -0.060592697 -0.035659968 -0.029750772 -8.1439363 0 912300 -8.1439382 -8.1439382 -0.053168644 -0.08759046 -0.084640929 0.012725456 -8.1439382 0 912400 -8.1439383 -8.1439383 0.0091758426 -0.0095657704 0.077423466 -0.040330168 -8.1439383 0 912500 -8.1439384 -8.1439384 0.01885424 0.019352976 -0.0039583938 0.041168139 -8.1439384 0 912600 -8.1439385 -8.1439385 -0.029855486 -0.01161014 -0.0070445471 -0.070911769 -8.1439385 0 912700 -8.1439385 -8.1439385 -0.0012750998 -0.00054447694 -0.00058934096 -0.0026914814 -8.1439385 0 912800 -8.1439385 -8.1439385 -0.0020536525 -0.0010034595 -0.0011854637 -0.0039720344 -8.1439385 0 912900 -8.1439385 -8.1439385 -0.00042017928 -0.00050433408 -0.00030261335 -0.00045359041 -8.1439385 0 912934 -8.1439385 -8.1439385 -0.00057659702 -0.00044843977 -0.00032649542 -0.00095485589 -8.1439385 0 Loop time of 12.2411 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14388816187 -8.14393851135 -8.14393851135 Force two-norm initial, final = 0.0262704 2.98686e-06 Force max component initial, final = 0.0256823 2.5767e-06 Final line search alpha, max atom move = 1 2.5767e-06 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 93.69 Neigh | 0.024531 | 0.024531 | 0.024531 | 0.0 | 0.20 Comm | 0.22811 | 0.22811 | 0.22811 | 0.0 | 1.86 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.01 Other | | 0.5181 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 912934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912934 -8.1431527 -8.1431527 1.6863844 -0.44662178 0.12633413 5.379441 -8.1431527 0 913000 -8.1431686 -8.1431686 -0.30109579 -0.067875792 -0.57069708 -0.2647145 -8.1431686 0 913100 -8.143169 -8.143169 -0.033874092 -0.06258534 -0.017635404 -0.02140153 -8.143169 0 913200 -8.1431691 -8.1431691 -0.0043834768 0.0013923226 -0.013045759 -0.001496994 -8.1431691 0 913300 -8.1431691 -8.1431691 0.0031404393 0.005093291 0.0032224638 0.0011055631 -8.1431691 0 913385 -8.1431691 -8.1431691 7.0999748e-05 5.8066492e-05 0.00010793407 4.699868e-05 -8.1431691 0 Loop time of 7.12794 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1431526575 -8.14316905263 -8.14316905263 Force two-norm initial, final = 0.0148503 5.18913e-07 Force max component initial, final = 0.0145189 2.91335e-07 Final line search alpha, max atom move = 0.5 1.45667e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6241 | 6.6241 | 6.6241 | 0.0 | 92.93 Neigh | 0.024416 | 0.024416 | 0.024416 | 0.0 | 0.34 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 1.61 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.017267 | 0.017267 | 0.017267 | 0.0 | 0.24 Other | | 0.3475 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 913385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913385 -8.1429672 -8.1429672 0.43168293 -0.14807379 0.062135606 1.380987 -8.1429672 0 913400 -8.1429682 -8.1429682 -0.037735397 -0.14296952 0.11128876 -0.081525426 -8.1429682 0 913500 -8.1429683 -8.1429683 0.018437634 0.039555459 -0.0058964291 0.021653871 -8.1429683 0 913600 -8.1429683 -8.1429683 -0.0049090786 -0.0079555266 -0.0027631262 -0.0040085829 -8.1429683 0 913700 -8.1429683 -8.1429683 0.0010097905 0.003335218 -0.00060273841 0.00029689185 -8.1429683 0 913800 -8.1429683 -8.1429683 -0.00014362293 0.00043672652 0.00016561674 -0.001033212 -8.1429683 0 913830 -8.1429683 -8.1429683 -0.00015243009 -0.00015559426 -0.00013381241 -0.0001678836 -8.1429683 0 Loop time of 7.02047 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 = -8.14296724397 -8.14296834397 -8.14296834397 Force two-norm initial, final = 0.00382332 7.55904e-07 Force max component initial, final = 0.00372759 4.53155e-07 Final line search alpha, max atom move = 1 4.53155e-07 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5234 | 6.5234 | 6.5234 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093428 | 0.093428 | 0.093428 | 0.0 | 1.33 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.017165 | 0.017165 | 0.017165 | 0.0 | 0.24 Other | | 0.3863 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 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 : 913830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913830 -8.1433315 -8.1433315 -0.78623126 0.14336542 -0.003069071 -2.4989901 -8.1433315 0 913900 -8.1433352 -8.1433352 0.13314693 0.12851333 0.076524474 0.19440299 -8.1433352 0 914000 -8.1433352 -8.1433352 0.00094545614 0.00035006448 0.0033390932 -0.0008527893 -8.1433352 0 914100 -8.1433352 -8.1433352 -3.7034891e-05 -4.5856002e-05 -5.2673859e-06 -5.9981287e-05 -8.1433352 0 914152 -8.1433352 -8.1433352 -4.2099048e-05 -5.6788309e-05 -5.448472e-05 -1.5024115e-05 -8.1433352 0 Loop time of 5.1383 on 1 procs for 322 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14333152203 -8.14333519334 -8.14333519334 Force two-norm initial, final = 0.00688509 2.21512e-07 Force max component initial, final = 0.00674549 1.53281e-07 Final line search alpha, max atom move = 1 1.53281e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9459 | 4.9459 | 4.9459 | 0.0 | 96.25 Neigh | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.03 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 0.23 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.01 Other | | 0.1784 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 2 Dangerous builds = 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 : 914152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914152 -8.14425 -8.14425 -1.9661002 0.43813549 -0.055473355 -6.2809626 -8.14425 0 914200 -8.1442731 -8.1442731 0.029192458 0.053273201 0.11004595 -0.075741779 -8.1442731 0 914300 -8.1442736 -8.1442736 -0.007435703 0.068693973 -0.051376734 -0.039624348 -8.1442736 0 914400 -8.1442736 -8.1442736 -0.011507113 -0.0080451948 -0.0023301033 -0.02414604 -8.1442736 0 914500 -8.1442736 -8.1442736 -0.0023252187 -0.015298903 -0.0029916029 0.01131485 -8.1442736 0 914600 -8.1442736 -8.1442736 -0.00077669884 0.0008639226 -0.0013796081 -0.0018144111 -8.1442736 0 914700 -8.1442736 -8.1442736 -0.00044958419 -0.00018189275 0.00026372467 -0.0014305845 -8.1442736 0 914796 -8.1442736 -8.1442736 -0.00033522587 -0.00031463524 -3.6232024e-05 -0.00065481036 -8.1442736 0 Loop time of 10.2291 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 = -8.14425000811 -8.14427364571 -8.14427364571 Force two-norm initial, final = 0.0173185 2.65195e-06 Force max component initial, final = 0.0169533 1.76743e-06 Final line search alpha, max atom move = 1 1.76743e-06 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4182 | 9.4182 | 9.4182 | 0.0 | 92.07 Neigh | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 0.03 Comm | 0.23613 | 0.23613 | 0.23613 | 0.0 | 2.31 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.01 Other | | 0.5705 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 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 : 914796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914796 -8.1457403 -8.1457403 -3.148834 0.70075848 -0.10724794 -10.040013 -8.1457403 0 914800 -8.1457745 -8.1457745 -4.6803097 -4.4051922 2.1612203 -11.796957 -8.1457745 0 914900 -8.1457992 -8.1457992 -0.14287212 -0.041377391 -0.16316878 -0.22407021 -8.1457992 0 915000 -8.1457998 -8.1457998 -0.055428119 -0.076053239 -0.058990625 -0.031240494 -8.1457998 0 915100 -8.1458003 -8.1458003 -0.092918036 -0.090126506 -0.099020332 -0.089607271 -8.1458003 0 915200 -8.1458013 -8.1458013 0.1500726 -0.068617453 0.17133062 0.34750462 -8.1458013 0 915300 -8.1458015 -8.1458015 0.028046601 0.04818981 -0.071882908 0.1078329 -8.1458015 0 915400 -8.1458016 -8.1458016 0.010195863 0.024647654 -0.0016170024 0.0075569387 -8.1458016 0 915500 -8.1458016 -8.1458016 0.011375055 -0.11484233 -0.00015108246 0.14911858 -8.1458016 0 915600 -8.1458016 -8.1458016 5.7161562e-05 -9.1275703e-05 0.00032917872 -6.6418325e-05 -8.1458016 0 915700 -8.1458016 -8.1458016 9.5177691e-05 0.00024968228 4.9855487e-06 3.086525e-05 -8.1458016 0 915800 -8.1458016 -8.1458016 1.4479498e-06 -1.8200323e-06 3.2223535e-06 2.9415281e-06 -8.1458016 0 915860 -8.1458016 -8.1458016 2.0980074e-07 1.3765181e-07 1.1705797e-07 3.7469242e-07 -8.1458016 0 Loop time of 16.9066 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14574025565 -8.14580159465 -8.14580159465 Force two-norm initial, final = 0.0276801 1.25525e-09 Force max component initial, final = 0.0270964 1.01123e-09 Final line search alpha, max atom move = 0.5 5.05614e-10 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.137 | 16.137 | 16.137 | 0.0 | 95.44 Neigh | 0.057307 | 0.057307 | 0.057307 | 0.0 | 0.34 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.72 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.01 Other | | 0.5889 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 915860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915860 -8.1478304 -8.1478304 -4.374 0.85255467 -0.17434102 -13.800214 -8.1478304 0 915900 -8.1479427 -8.1479427 0.2178846 -1.0595845 0.41892812 1.2943102 -8.1479427 0 916000 -8.1479478 -8.1479478 0.095625679 -0.17560273 0.26736541 0.19511436 -8.1479478 0 916100 -8.1479481 -8.1479481 0.06255378 0.052103188 0.071687695 0.063870457 -8.1479481 0 916200 -8.1479481 -8.1479481 0.024158788 0.06180459 0.0083574604 0.0023143142 -8.1479481 0 916300 -8.1479481 -8.1479481 -0.032848512 -0.01965688 -0.043812301 -0.035076355 -8.1479481 0 916400 -8.1479481 -8.1479481 0.012314543 -0.00066186295 0.02627333 0.011332161 -8.1479481 0 916500 -8.1479481 -8.1479481 -0.0024073447 -0.0007904133 -0.0078365284 0.0014049076 -8.1479481 0 916600 -8.1479481 -8.1479481 6.8563289e-06 0.00095132406 -0.0016973026 0.00076654755 -8.1479481 0 916700 -8.1479481 -8.1479481 -0.00043143177 -0.00025676809 -0.00081569978 -0.00022182745 -8.1479481 0 916800 -8.1479481 -8.1479481 -0.00018743918 -0.00039201287 -6.3241647e-05 -0.00010706303 -8.1479481 0 916900 -8.1479481 -8.1479481 6.9849007e-05 -0.00026176851 0.00029473264 0.0001765829 -8.1479481 0 916966 -8.1479481 -8.1479481 0.00013037847 0.00014193672 0.00014280301 0.00010639569 -8.1479481 0 Loop time of 17.4791 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 = -8.14783035983 -8.14794812545 -8.14794812545 Force two-norm initial, final = 0.0380239 6.54423e-07 Force max component initial, final = 0.0372375 3.85237e-07 Final line search alpha, max atom move = 1 3.85237e-07 Iterations, force evaluations = 1106 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.318 | 16.318 | 16.318 | 0.0 | 93.36 Neigh | 0.067882 | 0.067882 | 0.067882 | 0.0 | 0.39 Comm | 0.20414 | 0.20414 | 0.20414 | 0.0 | 1.17 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.022764 | 0.022764 | 0.022764 | 0.0 | 0.13 Other | | 0.8662 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 916966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916966 -8.1505574 -8.1505574 -5.5389185 1.0346266 -0.19593094 -17.455451 -8.1505574 0 917000 -8.1507376 -8.1507376 -0.14289014 -0.0439505 -0.12092223 -0.26379769 -8.1507376 0 917100 -8.1507494 -8.1507494 0.013739547 -0.035970826 0.068863869 0.0083255995 -8.1507494 0 917200 -8.1507497 -8.1507497 0.0072617676 0.0048637722 0.0054401113 0.011481419 -8.1507497 0 917300 -8.1507497 -8.1507497 -0.0057213984 -0.002316267 0.00017600612 -0.015023934 -8.1507497 0 917400 -8.1507497 -8.1507497 -0.00095020899 -0.0015183953 -5.7885549e-05 -0.0012743461 -8.1507497 0 917417 -8.1507497 -8.1507497 -4.7416522e-05 -4.0620286e-05 -7.6742897e-05 -2.4886382e-05 -8.1507497 0 Loop time of 7.13751 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15055741691 -8.15074969099 -8.15074969099 Force two-norm initial, final = 0.0480879 2.95933e-07 Force max component initial, final = 0.0470881 2.0696e-07 Final line search alpha, max atom move = 1 2.0696e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.853 | 6.853 | 6.853 | 0.0 | 96.01 Neigh | 0.024466 | 0.024466 | 0.024466 | 0.0 | 0.34 Comm | 0.037333 | 0.037333 | 0.037333 | 0.0 | 0.52 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.01 Other | | 0.2215 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 917417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917417 -8.1539631 -8.1539631 -6.7333499 1.1144106 -0.212523 -21.101937 -8.1539631 0 917500 -8.1542416 -8.1542416 0.2157572 0.92383718 -0.071332049 -0.20523353 -8.1542416 0 917600 -8.1542461 -8.1542461 -0.016879786 0.15178395 -0.28478725 0.082363939 -8.1542461 0 917700 -8.1542475 -8.1542475 0.10952704 -0.024333577 0.30428425 0.048630447 -8.1542475 0 917800 -8.15425 -8.15425 -0.01500526 -0.046705757 0.0074091071 -0.0057191308 -8.15425 0 917900 -8.1542502 -8.1542502 -0.0017197043 0.021614152 -0.013213792 -0.013559472 -8.1542502 0 918000 -8.1542502 -8.1542502 -0.00074347139 -0.013383159 0.019858153 -0.0087054086 -8.1542502 0 918100 -8.1542502 -8.1542502 0.0011879192 0.00080964113 0.0008396863 0.0019144303 -8.1542502 0 918182 -8.1542502 -8.1542502 -4.3169769e-05 -1.7495277e-05 -4.5136993e-05 -6.6877038e-05 -8.1542502 0 Loop time of 12.1335 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 = -8.15396308504 -8.15425016462 -8.15425016462 Force two-norm initial, final = 0.0581105 2.69627e-07 Force max component initial, final = 0.0569059 1.80347e-07 Final line search alpha, max atom move = 1 1.80347e-07 Iterations, force evaluations = 765 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 89.53 Neigh | 0.070613 | 0.070613 | 0.070613 | 0.0 | 0.58 Comm | 0.30199 | 0.30199 | 0.30199 | 0.0 | 2.49 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.8961 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 918182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918182 -8.158096 -8.158096 -7.9675615 1.0589254 -0.22444838 -24.737162 -8.158096 0 918200 -8.1584352 -8.1584352 -0.3980649 0.94057125 -1.3868859 -0.74788006 -8.1584352 0 918300 -8.1584892 -8.1584892 -0.45386734 0.31115256 -0.26457159 -1.408183 -8.1584892 0 918400 -8.1584952 -8.1584952 -0.071486234 -0.18139625 -0.15978146 0.12671901 -8.1584952 0 918500 -8.1584966 -8.1584966 -0.075015002 -0.089379952 0.10460094 -0.24026599 -8.1584966 0 918600 -8.1584974 -8.1584974 0.012630779 -0.021882209 0.016287333 0.043487211 -8.1584974 0 918700 -8.1584974 -8.1584974 0.030432273 0.039998497 -0.016400547 0.06769887 -8.1584974 0 918800 -8.1584974 -8.1584974 0.00059373313 -0.00036128691 -2.8610334e-05 0.0021710966 -8.1584974 0 918836 -8.1584974 -8.1584974 0.00043266748 -0.00092352 0.0011967975 0.001024725 -8.1584974 0 Loop time of 10.8262 on 1 procs for 654 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 = -8.15809602614 -8.15849739945 -8.15849739945 Force two-norm initial, final = 0.0680832 4.94716e-06 Force max component initial, final = 0.066682 3.22475e-06 Final line search alpha, max atom move = 1 3.22475e-06 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8814 | 9.8814 | 9.8814 | 0.0 | 91.27 Neigh | 0.047387 | 0.047387 | 0.047387 | 0.0 | 0.44 Comm | 0.22122 | 0.22122 | 0.22122 | 0.0 | 2.04 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.01 Other | | 0.6746 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 918836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918836 -8.1629926 -8.1629926 -9.1464371 0.85734595 -0.15912855 -28.137529 -8.1629926 0 918900 -8.1635118 -8.1635118 -2.1059821 0.24723009 -0.59094445 -5.974232 -8.1635118 0 919000 -8.1635226 -8.1635226 -0.022881359 -0.013676594 -0.041765313 -0.013202169 -8.1635226 0 919100 -8.1635226 -8.1635226 -0.0075429751 0.0010188401 -0.014452161 -0.009195604 -8.1635226 0 919151 -8.1635226 -8.1635226 0.00033161115 -0.0001013174 0.00059211985 0.000504031 -8.1635226 0 Loop time of 5.42575 on 1 procs for 315 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 = -8.1629925633 -8.1635226486 -8.1635226486 Force two-norm initial, final = 0.077408 2.68518e-06 Force max component initial, final = 0.0758121 1.59462e-06 Final line search alpha, max atom move = 1 1.59462e-06 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9822 | 4.9822 | 4.9822 | 0.0 | 91.82 Neigh | 0.080156 | 0.080156 | 0.080156 | 0.0 | 1.48 Comm | 0.073951 | 0.073951 | 0.073951 | 0.0 | 1.36 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.31 Other | | 0.2724 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 919151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919151 -8.1686563 -8.1686563 -10.257941 0.44071122 -0.018939657 -31.195595 -8.1686563 0 919200 -8.1693025 -8.1693025 -3.055262 -3.2980487 -2.3961599 -3.4715775 -8.1693025 0 919300 -8.1693208 -8.1693208 -0.30344942 -0.16670503 -0.45851658 -0.28512663 -8.1693208 0 919400 -8.1693211 -8.1693211 0.036207227 0.089285521 -0.013841814 0.033177976 -8.1693211 0 919500 -8.1693212 -8.1693212 0.027444534 -0.023169984 0.1149965 -0.0094929131 -8.1693212 0 919600 -8.1693212 -8.1693212 0.039909027 -0.0030745495 -0.0086976155 0.13149924 -8.1693212 0 919700 -8.1693213 -8.1693213 0.013996758 -0.0041494882 -0.0035683065 0.04970807 -8.1693213 0 919800 -8.1693213 -8.1693213 0.00077287257 -0.0035391248 -0.0013978127 0.0072555552 -8.1693213 0 919900 -8.1693213 -8.1693213 -0.003238132 -0.0071119389 -0.0033798112 0.00077735406 -8.1693213 0 920000 -8.1693213 -8.1693213 9.2458881e-07 -1.4808691e-06 7.6660694e-06 -3.4114338e-06 -8.1693213 0 920055 -8.1693213 -8.1693213 1.076744e-06 5.6655617e-07 1.491338e-06 1.172338e-06 -8.1693213 0 Loop time of 15.3585 on 1 procs for 904 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 = -8.16865626323 -8.16932127441 -8.16932127441 Force two-norm initial, final = 0.0857929 5.99377e-09 Force max component initial, final = 0.0840067 4.01395e-09 Final line search alpha, max atom move = 1 4.01395e-09 Iterations, force evaluations = 904 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.507 | 14.507 | 14.507 | 0.0 | 94.45 Neigh | 0.1545 | 0.1545 | 0.1545 | 0.0 | 1.01 Comm | 0.19078 | 0.19078 | 0.19078 | 0.0 | 1.24 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0019794 | 0.0019794 | 0.0019794 | 0.0 | 0.01 Other | | 0.5045 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920055 -8.175028 -8.175028 -11.208369 -0.27706796 0.24779467 -33.595833 -8.175028 0 920100 -8.1757808 -8.1757808 -3.6174738 -11.142168 -0.84004179 1.1297883 -8.1757808 0 920200 -8.1758146 -8.1758146 0.11340559 0.14502968 0.14377009 0.051417005 -8.1758146 0 920300 -8.1758148 -8.1758148 0.11501733 0.14741002 0.14261838 0.055023586 -8.1758148 0 920400 -8.1758149 -8.1758149 0.021784032 0.026953298 0.031319683 0.0070791134 -8.1758149 0 920500 -8.1758149 -8.1758149 -0.00057132166 -0.0038584598 0.002190782 -4.628716e-05 -8.1758149 0 920600 -8.1758149 -8.1758149 0.00028506326 0.00017881633 0.00060988804 6.6485411e-05 -8.1758149 0 920649 -8.1758149 -8.1758149 -8.7912805e-05 -0.00019741702 3.4781896e-05 -0.0001011033 -8.1758149 0 Loop time of 10.1421 on 1 procs for 594 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 = -8.17502803328 -8.17581485408 -8.17581485408 Force two-norm initial, final = 0.0923976 6.61295e-07 Force max component initial, final = 0.0904176 5.3093e-07 Final line search alpha, max atom move = 1 5.3093e-07 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3958 | 9.3958 | 9.3958 | 0.0 | 92.64 Neigh | 0.092492 | 0.092492 | 0.092492 | 0.0 | 0.91 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 1.37 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.21 Other | | 0.4927 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920649 -8.1819273 -8.1819273 -11.840858 -1.4084365 0.7161407 -34.830279 -8.1819273 0 920700 -8.1827516 -8.1827516 -0.0033724192 -0.18967581 0.032700673 0.14685788 -8.1827516 0 920800 -8.1827859 -8.1827859 -0.067751739 -0.18193453 -0.19638132 0.17506063 -8.1827859 0 920900 -8.1827878 -8.1827878 0.0018583089 0.16107871 -0.056650423 -0.098853364 -8.1827878 0 921000 -8.1827884 -8.1827884 -0.025378418 -0.037761461 -0.013230076 -0.025143718 -8.1827884 0 921100 -8.1827886 -8.1827886 0.010408352 0.013857968 0.014197141 0.0031699463 -8.1827886 0 921200 -8.1827886 -8.1827886 9.3936204e-05 -0.00094103574 -0.0011958399 0.0024186842 -8.1827886 0 921289 -8.1827886 -8.1827886 -0.00014807224 9.6248291e-06 -1.1460426e-05 -0.00044238113 -8.1827886 0 Loop time of 10.9131 on 1 procs for 640 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 = -8.18192734693 -8.18278862595 -8.18278862595 Force two-norm initial, final = 0.0958937 1.19207e-06 Force max component initial, final = 0.0936821 1.18994e-06 Final line search alpha, max atom move = 1 1.18994e-06 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.077 | 10.077 | 10.077 | 0.0 | 92.34 Neigh | 0.1133 | 0.1133 | 0.1133 | 0.0 | 1.04 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 1.14 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.597 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 921289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921289 -8.1889807 -8.1889807 -11.792821 -2.7578714 1.4849742 -34.105567 -8.1889807 0 921300 -8.1896489 -8.1896489 3.4921795 4.1347885 4.6775901 1.6641598 -8.1896489 0 921400 -8.1898163 -8.1898163 -0.1195429 -0.32328375 -0.17103831 0.13569335 -8.1898163 0 921500 -8.1898177 -8.1898177 -0.16870602 -0.25508006 -0.11956214 -0.13147585 -8.1898177 0 921600 -8.1898178 -8.1898178 0.10031477 0.09601095 0.10441288 0.10052047 -8.1898178 0 921700 -8.1898179 -8.1898179 -0.010739377 -0.0054878529 -0.00067610535 -0.026054173 -8.1898179 0 921800 -8.1898179 -8.1898179 0.023402779 0.042229586 0.0049717561 0.023006993 -8.1898179 0 921900 -8.1898179 -8.1898179 -0.00042432525 -0.0039992223 -0.0030490987 0.0057753452 -8.1898179 0 922000 -8.1898179 -8.1898179 -0.0010908259 0.002007534 -0.0015020063 -0.0037780055 -8.1898179 0 922100 -8.1898179 -8.1898179 0.00099444921 -0.00024491824 0.0018933705 0.0013348953 -8.1898179 0 922200 -8.1898179 -8.1898179 -3.0982157e-05 -2.4605907e-05 -4.5524792e-05 -2.2815773e-05 -8.1898179 0 922300 -8.1898179 -8.1898179 2.2488043e-06 3.3782286e-06 1.9918033e-06 1.3763809e-06 -8.1898179 0 922322 -8.1898179 -8.1898179 -1.5374171e-06 -4.8403385e-07 -2.324358e-06 -1.8038593e-06 -8.1898179 0 Loop time of 17.6652 on 1 procs for 1033 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 = -8.18898065602 -8.18981788665 -8.18981788665 Force two-norm initial, final = 0.0942017 8.03417e-09 Force max component initial, final = 0.0916757 6.24429e-09 Final line search alpha, max atom move = 1 6.24429e-09 Iterations, force evaluations = 1033 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.526 | 16.526 | 16.526 | 0.0 | 93.55 Neigh | 0.12268 | 0.12268 | 0.12268 | 0.0 | 0.69 Comm | 0.30808 | 0.30808 | 0.30808 | 0.0 | 1.74 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.043118 | 0.043118 | 0.043118 | 0.0 | 0.24 Other | | 0.6649 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 922322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922322 -8.1955472 -8.1955472 -10.739703 -4.3626653 2.6534359 -30.509879 -8.1955472 0 922400 -8.1962108 -8.1962108 0.48851889 0.41050682 1.2537754 -0.19872554 -8.1962108 0 922500 -8.1962193 -8.1962193 -0.070228168 -0.088962989 -0.049202968 -0.072518549 -8.1962193 0 922600 -8.1962202 -8.1962202 -0.045400875 -0.12240925 -0.04096462 0.027171243 -8.1962202 0 922700 -8.1962206 -8.1962206 0.035786618 -0.0011844922 0.049310697 0.059233648 -8.1962206 0 922800 -8.1962206 -8.1962206 0.0041714249 0.0060158559 9.5979123e-05 0.0064024398 -8.1962206 0 922846 -8.1962206 -8.1962206 2.404651e-05 9.9678059e-05 1.0350804e-05 -3.7889333e-05 -8.1962206 0 Loop time of 8.92459 on 1 procs for 524 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 = -8.19554717121 -8.19622064391 -8.19622064391 Force two-norm initial, final = 0.0850693 4.30271e-07 Force max component initial, final = 0.0819623 2.67625e-07 Final line search alpha, max atom move = 1 2.67625e-07 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1433 | 8.1433 | 8.1433 | 0.0 | 91.25 Neigh | 0.091255 | 0.091255 | 0.091255 | 0.0 | 1.02 Comm | 0.23269 | 0.23269 | 0.23269 | 0.0 | 2.61 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.01 Other | | 0.456 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 922846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922846 -8.2007461 -8.2007461 -8.3573263 -5.9761369 4.2414072 -23.337249 -8.2007461 0 922900 -8.2011219 -8.2011219 -0.85384647 0.18594388 -2.1181572 -0.62932613 -8.2011219 0 923000 -8.2011375 -8.2011375 0.17804728 0.43109032 0.058958613 0.044092894 -8.2011375 0 923100 -8.2011377 -8.2011377 -0.05938511 -0.0070069203 -0.092486342 -0.078662068 -8.2011377 0 923200 -8.2011378 -8.2011378 -0.0013888854 0.0012465491 0.00068593071 -0.0060991359 -8.2011378 0 923300 -8.2011378 -8.2011378 1.3481684e-05 1.0183608e-05 5.0871505e-05 -2.0610061e-05 -8.2011378 0 923400 -8.2011378 -8.2011378 2.3803891e-05 2.6511377e-06 3.1647798e-05 3.7112738e-05 -8.2011378 0 923500 -8.2011378 -8.2011378 -8.996046e-07 -1.8979011e-06 -5.5463778e-07 -2.4627493e-07 -8.2011378 0 923530 -8.2011378 -8.2011378 -3.4674902e-07 -5.4481596e-07 -2.7902126e-07 -2.1640984e-07 -8.2011378 0 Loop time of 11.6553 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 = -8.20074613911 -8.20113775866 -8.20113775866 Force two-norm initial, final = 0.0671877 1.75878e-09 Force max component initial, final = 0.0626622 1.46238e-09 Final line search alpha, max atom move = 1 1.46238e-09 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 93.92 Neigh | 0.091717 | 0.091717 | 0.091717 | 0.0 | 0.79 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.87 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.01 Other | | 0.5143 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 923530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923530 -8.2037246 -8.2037246 -4.738155 -7.2846784 6.05093 -12.980717 -8.2037246 0 923600 -8.2038412 -8.2038412 0.17728972 -0.039763307 0.22207956 0.3495529 -8.2038412 0 923700 -8.2038452 -8.2038452 0.043937361 -0.077596857 0.19515932 0.014249615 -8.2038452 0 923800 -8.2038454 -8.2038454 -0.015156114 0.051916009 -0.014505669 -0.082878682 -8.2038454 0 923900 -8.2038455 -8.2038455 -0.011802317 0.0039339603 -0.023947882 -0.01539303 -8.2038455 0 924000 -8.2038455 -8.2038455 -0.0016309031 -0.00040300149 -0.0025545123 -0.0019351954 -8.2038455 0 924079 -8.2038455 -8.2038455 -0.0001681956 0.00025487679 4.166808e-05 -0.00080113166 -8.2038455 0 Loop time of 9.29542 on 1 procs for 549 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 = -8.20372462569 -8.20384549802 -8.20384549802 Force two-norm initial, final = 0.0438614 2.71307e-06 Force max component initial, final = 0.0348415 2.15044e-06 Final line search alpha, max atom move = 1 2.15044e-06 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6497 | 8.6497 | 8.6497 | 0.0 | 93.05 Neigh | 0.023104 | 0.023104 | 0.023104 | 0.0 | 0.25 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 1.28 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.01 Other | | 0.5017 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 924079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924079 -8.2041551 -8.2041551 -0.62791903 -8.039734 7.592183 -1.4362061 -8.2041551 0 924100 -8.2041612 -8.2041612 -0.028147517 -0.083239987 -0.13251015 0.13130758 -8.2041612 0 924200 -8.2041613 -8.2041613 -0.0025082251 0.0014706109 -0.00094996746 -0.0080453189 -8.2041613 0 924300 -8.2041613 -8.2041613 0.00039064189 0.00035661015 0.00046439672 0.00035091879 -8.2041613 0 924377 -8.2041613 -8.2041613 -2.2308969e-05 2.2843535e-05 1.5124966e-05 -0.00010489541 -8.2041613 0 Loop time of 5.03588 on 1 procs for 298 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 = -8.20415508694 -8.20416133934 -8.20416133934 Force two-norm initial, final = 0.0299378 2.98942e-07 Force max component initial, final = 0.0215752 2.81495e-07 Final line search alpha, max atom move = 1 2.81495e-07 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8507 | 4.8507 | 4.8507 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067986 | 0.067986 | 0.067986 | 0.0 | 1.35 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.021099 | 0.021099 | 0.021099 | 0.0 | 0.42 Other | | 0.09598 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 924377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924377 -8.2024791 -8.2024791 2.9454932 -7.973003 8.3927606 8.4167218 -8.2024791 0 924400 -8.2025251 -8.2025251 0.020767939 -0.060086671 -0.028319028 0.15070952 -8.2025251 0 924500 -8.2025284 -8.2025284 0.061281813 -0.0097304253 0.032134532 0.16144133 -8.2025284 0 924600 -8.2025291 -8.2025291 0.064574092 0.087518606 0.02349321 0.08271046 -8.2025291 0 924700 -8.2025296 -8.2025296 0.034582425 0.1515062 -0.043874804 -0.0038841203 -8.2025296 0 924800 -8.2025299 -8.2025299 0.032035317 0.02767167 0.030345636 0.038088645 -8.2025299 0 924900 -8.2025299 -8.2025299 0.02127296 0.033454199 0.023053062 0.0073116183 -8.2025299 0 925000 -8.2025299 -8.2025299 0.00084477029 0.002220927 0.00092043497 -0.00060705109 -8.2025299 0 925100 -8.2025299 -8.2025299 0.00081009716 0.0011323616 0.00078122148 0.00051670839 -8.2025299 0 925200 -8.2025299 -8.2025299 -0.0005676741 -0.00047221608 -0.00036052023 -0.00087028599 -8.2025299 0 925300 -8.2025299 -8.2025299 2.1581658e-05 5.8131885e-05 1.8505709e-06 4.7625185e-06 -8.2025299 0 925390 -8.2025299 -8.2025299 -1.3426579e-06 -4.1257597e-06 -5.421108e-07 6.3989664e-07 -8.2025299 0 Loop time of 17.1729 on 1 procs for 1013 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 = -8.20247914446 -8.20252991544 -8.20252991544 Force two-norm initial, final = 0.038762 1.1309e-08 Force max component initial, final = 0.0225863 1.10756e-08 Final line search alpha, max atom move = 1 1.10756e-08 Iterations, force evaluations = 1013 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.352 | 16.352 | 16.352 | 0.0 | 95.22 Neigh | 0.003171 | 0.003171 | 0.003171 | 0.0 | 0.02 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.90 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0032389 | 0.0032389 | 0.0032389 | 0.0 | 0.02 Other | | 0.6598 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 925390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925390 -8.1995813 -8.1995813 5.3852126 -7.1148681 8.3944572 14.876049 -8.1995813 0 925400 -8.1996811 -8.1996811 -1.1887384 -2.1928777 0.48001736 -1.8533549 -8.1996811 0 925500 -8.1997217 -8.1997217 0.14524361 0.16803844 0.17824829 0.089444112 -8.1997217 0 925600 -8.1997222 -8.1997222 -0.001474572 0.010776564 0.013007206 -0.028207485 -8.1997222 0 925700 -8.1997222 -8.1997222 -0.023974767 -0.024560533 -0.024113888 -0.023249879 -8.1997222 0 925800 -8.1997222 -8.1997222 0.0044329639 0.0092248573 4.0293179e-05 0.0040337412 -8.1997222 0 925900 -8.1997222 -8.1997222 0.0015237915 7.7085833e-05 0.0028471123 0.0016471762 -8.1997222 0 925934 -8.1997222 -8.1997222 0.00038113634 -8.1620148e-05 0.00089373994 0.00033128923 -8.1997222 0 Loop time of 9.21762 on 1 procs for 544 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 = -8.19958132786 -8.19972224725 -8.19972224725 Force two-norm initial, final = 0.0504975 3.01286e-06 Force max component initial, final = 0.0399244 2.39873e-06 Final line search alpha, max atom move = 1 2.39873e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3536 | 8.3536 | 8.3536 | 0.0 | 90.63 Neigh | 0.088705 | 0.088705 | 0.088705 | 0.0 | 0.96 Comm | 0.24164 | 0.24164 | 0.24164 | 0.0 | 2.62 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.021625 | 0.021625 | 0.021625 | 0.0 | 0.23 Other | | 0.5118 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 925934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925934 -8.1962925 -8.1962925 6.396691 -5.9892982 7.6751308 17.50424 -8.1962925 0 926000 -8.1964643 -8.1964643 -0.15118811 0.45355355 -1.1051204 0.1980025 -8.1964643 0 926100 -8.1964778 -8.1964778 0.12992392 -0.0022107516 -0.034039724 0.42602222 -8.1964778 0 926200 -8.1964798 -8.1964798 0.14127012 0.03105733 0.19048935 0.20226367 -8.1964798 0 926300 -8.1964801 -8.1964801 -0.013678437 0.052417097 0.034136144 -0.12758855 -8.1964801 0 926400 -8.1964802 -8.1964802 -0.015110402 -0.011307958 -0.042285762 0.0082625137 -8.1964802 0 926500 -8.1964802 -8.1964802 -0.010799155 -0.021697281 -0.011995671 0.0012954883 -8.1964802 0 926600 -8.1964802 -8.1964802 -0.003415464 -0.010401653 -0.0001703651 0.00032562567 -8.1964802 0 926700 -8.1964802 -8.1964802 -0.0035523163 -0.005472817 -0.0049071575 -0.00027697447 -8.1964802 0 926800 -8.1964802 -8.1964802 0.00052584768 0.0035635925 0.0023225841 -0.0043086336 -8.1964802 0 926900 -8.1964802 -8.1964802 0.00034427404 -0.0011559408 -0.0022073798 0.0043961428 -8.1964802 0 926991 -8.1964802 -8.1964802 -2.5047932e-07 7.2066815e-06 -7.2642149e-06 -6.9390463e-07 -8.1964802 0 Loop time of 17.8814 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19629248929 -8.19648017795 -8.19648017795 Force two-norm initial, final = 0.0548181 3.24497e-07 Force max component initial, final = 0.0469876 6.68592e-08 Final line search alpha, max atom move = 0.5 3.34296e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.779 | 16.779 | 16.779 | 0.0 | 93.84 Neigh | 0.019076 | 0.019076 | 0.019076 | 0.0 | 0.11 Comm | 0.27373 | 0.27373 | 0.27373 | 0.0 | 1.53 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 0.01 Other | | 0.8068 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 926991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926991 -8.1931623 -8.1931623 6.1983238 -4.9080319 6.4596055 17.043398 -8.1931623 0 927000 -8.1932836 -8.1932836 0.81609426 3.7723833 -2.4061548 1.0820543 -8.1932836 0 927100 -8.1933383 -8.1933383 -0.0036622105 0.012143135 0.020101192 -0.043230959 -8.1933383 0 927200 -8.1933384 -8.1933384 -0.0004794595 0.0031107773 -0.0029049342 -0.0016442216 -8.1933384 0 927300 -8.1933384 -8.1933384 -0.00023947916 0.0013226907 0.00055763233 -0.0025987605 -8.1933384 0 927321 -8.1933384 -8.1933384 0.00083907398 0.000776725 0.0013334645 0.0004070324 -8.1933384 0 Loop time of 5.61053 on 1 procs for 330 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 = -8.19316229112 -8.19333836771 -8.19333836771 Force two-norm initial, final = 0.0517312 4.3176e-06 Force max component initial, final = 0.0457617 3.58098e-06 Final line search alpha, max atom move = 1 3.58098e-06 Iterations, force evaluations = 330 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0877 | 5.0877 | 5.0877 | 0.0 | 90.68 Neigh | 0.065342 | 0.065342 | 0.065342 | 0.0 | 1.16 Comm | 0.082759 | 0.082759 | 0.082759 | 0.0 | 1.48 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.01 Other | | 0.3738 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 927321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927321 -8.1904945 -8.1904945 5.3767234 -3.7809017 5.1202505 14.790822 -8.1904945 0 927400 -8.190626 -8.190626 -0.050985654 -0.49663524 0.053552568 0.29012571 -8.190626 0 927500 -8.1906266 -8.1906266 0.011120166 0.021709209 0.0016334323 0.010017856 -8.1906266 0 927600 -8.1906266 -8.1906266 0.0028194208 0.020699601 -0.0068486745 -0.0053926644 -8.1906266 0 927700 -8.1906266 -8.1906266 -1.9692152e-05 -0.0016156609 -8.3439902e-05 0.0016400243 -8.1906266 0 927800 -8.1906266 -8.1906266 -0.00021760708 -0.0015890694 -0.0031623908 0.0040986389 -8.1906266 0 927900 -8.1906266 -8.1906266 -1.0040528e-05 -1.1061329e-05 -0.00011151463 9.2454378e-05 -8.1906266 0 928000 -8.1906266 -8.1906266 -2.4617195e-05 1.4707162e-05 -0.00019095038 0.00010239163 -8.1906266 0 928006 -8.1906266 -8.1906266 -7.6823696e-07 -9.1014028e-05 0.00013505229 -4.6342974e-05 -8.1906266 0 Loop time of 11.5471 on 1 procs for 685 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19049450887 -8.19062661965 -8.19062661965 Force two-norm initial, final = 0.0441578 4.59352e-07 Force max component initial, final = 0.0397232 3.62768e-07 Final line search alpha, max atom move = 1 3.62768e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 94.03 Neigh | 0.026396 | 0.026396 | 0.026396 | 0.0 | 0.23 Comm | 0.18135 | 0.18135 | 0.18135 | 0.0 | 1.57 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.042323 | 0.042323 | 0.042323 | 0.0 | 0.37 Other | | 0.4387 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 928006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928006 -8.1884523 -8.1884523 4.1649749 -2.7050757 3.7503443 11.449656 -8.1884523 0 928100 -8.1885316 -8.1885316 0.001704637 0.54925328 -0.68767263 0.14353326 -8.1885316 0 928200 -8.1885319 -8.1885319 0.014432579 -0.013350053 0.021769679 0.034878111 -8.1885319 0 928300 -8.1885319 -8.1885319 0.0005047057 -4.2990288e-05 0.00070554083 0.00085156654 -8.1885319 0 928400 -8.1885319 -8.1885319 -6.1180953e-06 -1.2697487e-05 -9.3257548e-06 3.668956e-06 -8.1885319 0 928407 -8.1885319 -8.1885319 2.0178304e-05 -5.8962009e-05 2.5995161e-05 9.350176e-05 -8.1885319 0 Loop time of 6.83952 on 1 procs for 401 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 = -8.18845230699 -8.1885318649 -8.1885318649 Force two-norm initial, final = 0.0338753 3.10164e-07 Force max component initial, final = 0.0307567 2.51163e-07 Final line search alpha, max atom move = 1 2.51163e-07 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6027 | 6.6027 | 6.6027 | 0.0 | 96.54 Neigh | 0.045154 | 0.045154 | 0.045154 | 0.0 | 0.66 Comm | 0.052374 | 0.052374 | 0.052374 | 0.0 | 0.77 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.01 Other | | 0.1383 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 928407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928407 -8.1871149 -8.1871149 2.75539 -1.697748 2.4055611 7.558357 -8.1871149 0 928500 -8.1871482 -8.1871482 0.019563955 -0.098824555 0.26722733 -0.10971091 -8.1871482 0 928600 -8.1871497 -8.1871497 -0.14402995 -0.23624256 -0.072104555 -0.12374273 -8.1871497 0 928700 -8.1871499 -8.1871499 0.021213321 -0.053692623 0.023640038 0.093692546 -8.1871499 0 928800 -8.18715 -8.18715 0.00030879562 -7.4680837e-05 2.2783054e-05 0.00097828464 -8.18715 0 928900 -8.18715 -8.18715 -0.007343978 -0.0010641031 -0.0051123244 -0.015855507 -8.18715 0 929000 -8.18715 -8.18715 -0.0011357563 -7.0995003e-05 0.00052039073 -0.0038566647 -8.18715 0 929100 -8.18715 -8.18715 -0.00032942929 0.00030665328 -6.4267833e-05 -0.0012306733 -8.18715 0 929155 -8.18715 -8.18715 0.00027365472 0.00047208575 0.00040432332 -5.5444917e-05 -8.18715 0 Loop time of 12.5652 on 1 procs for 748 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 = -8.18711494499 -8.18715003476 -8.18715003476 Force two-norm initial, final = 0.0222586 1.74181e-06 Force max component initial, final = 0.0203072 1.26855e-06 Final line search alpha, max atom move = 1 1.26855e-06 Iterations, force evaluations = 748 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.912 | 11.912 | 11.912 | 0.0 | 94.80 Neigh | 0.0040407 | 0.0040407 | 0.0040407 | 0.0 | 0.03 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 1.17 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.01 Other | | 0.5002 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 929155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929155 -8.1865181 -8.1865181 1.2453942 -0.75476041 1.06899 3.4219529 -8.1865181 0 929200 -8.1865253 -8.1865253 0.28794076 0.241222 0.16167854 0.46092174 -8.1865253 0 929300 -8.1865255 -8.1865255 -0.0075770562 0.0049848283 0.0047419146 -0.032457912 -8.1865255 0 929400 -8.1865255 -8.1865255 -0.0046597077 -0.0012831137 -0.0012414178 -0.011454592 -8.1865255 0 929500 -8.1865255 -8.1865255 -0.0076123117 -0.0038380938 -0.0063211228 -0.012677719 -8.1865255 0 929600 -8.1865255 -8.1865255 -6.4247151e-05 3.2265801e-05 0.00039940555 -0.0006244128 -8.1865255 0 929624 -8.1865255 -8.1865255 -0.00086325773 -0.00083324085 -0.00026896115 -0.0014875712 -8.1865255 0 Loop time of 7.89736 on 1 procs for 469 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 = -8.18651814413 -8.18652553883 -8.18652553883 Force two-norm initial, final = 0.0100591 4.70189e-06 Force max component initial, final = 0.00919489 3.99713e-06 Final line search alpha, max atom move = 1 3.99713e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3608 | 7.3608 | 7.3608 | 0.0 | 93.21 Neigh | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.29 Comm | 0.15762 | 0.15762 | 0.15762 | 0.0 | 2.00 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.27 Other | | 0.3343 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 929624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929624 -8.1866729 -8.1866729 -0.27981126 0.14151921 -0.23178278 -0.74917022 -8.1866729 0 929700 -8.1866732 -8.1866732 0.00078876357 0.0024331847 0.00063179653 -0.00069869054 -8.1866732 0 929800 -8.1866732 -8.1866732 -3.6503693e-05 -0.00033783693 -2.7555593e-05 0.00025588144 -8.1866732 0 929873 -8.1866732 -8.1866732 1.6851125e-06 1.9729577e-05 -1.0859494e-06 -1.358829e-05 -8.1866732 0 Loop time of 4.12843 on 1 procs for 249 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 = -8.18667290711 -8.18667320618 -8.18667320618 Force two-norm initial, final = 0.00217646 6.47677e-08 Force max component initial, final = 0.00201315 5.30161e-08 Final line search alpha, max atom move = 1 5.30161e-08 Iterations, force evaluations = 249 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0166 | 4.0166 | 4.0166 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 0.71 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.01 Other | | 0.08185 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 929873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929873 -8.1875769 -8.1875769 -1.7474952 1.0183428 -1.4896789 -4.7711495 -8.1875769 0 929900 -8.1875896 -8.1875896 0.21180773 0.25668918 0.18440616 0.19432786 -8.1875896 0 930000 -8.187591 -8.187591 -0.0002693273 -0.001520416 -0.00087462687 0.001587061 -8.187591 0 930100 -8.187591 -8.187591 6.8727363e-06 -0.00072147068 0.00027172857 0.00047036032 -8.187591 0 930200 -8.187591 -8.187591 -5.8622675e-05 -2.585101e-06 7.710699e-06 -0.00018099362 -8.187591 0 930300 -8.187591 -8.187591 3.3625117e-06 3.3028154e-06 3.1530062e-06 3.6317134e-06 -8.187591 0 930329 -8.187591 -8.187591 8.4242524e-07 2.227386e-06 1.0834983e-06 -7.8360858e-07 -8.187591 0 Loop time of 7.66836 on 1 procs for 456 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 = -8.18757685422 -8.18759098691 -8.18759098691 Force two-norm initial, final = 0.0139844 7.05174e-09 Force max component initial, final = 0.0128208 5.98474e-09 Final line search alpha, max atom move = 1 5.98474e-09 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2624 | 7.2624 | 7.2624 | 0.0 | 94.71 Neigh | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.28 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 1.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.01 Other | | 0.2474 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 930329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930329 -8.1892104 -8.1892104 -3.1247375 1.8828553 -2.7011915 -8.5558761 -8.1892104 0 930400 -8.1892568 -8.1892568 -0.017580403 -0.0049901892 0.092622426 -0.14037345 -8.1892568 0 930500 -8.1892571 -8.1892571 -0.0024188514 0.0033000926 0.0026305588 -0.013187206 -8.1892571 0 930600 -8.1892571 -8.1892571 0.0031099412 0.001039247 0.0075069724 0.00078360421 -8.1892571 0 930684 -8.1892571 -8.1892571 -1.3220034e-06 -1.3080784e-06 -1.0363468e-06 -1.6215851e-06 -8.1892571 0 Loop time of 6.00656 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18921040305 -8.18925706741 -8.18925706741 Force two-norm initial, final = 0.0251381 2.26003e-07 Force max component initial, final = 0.0229891 3.64098e-08 Final line search alpha, max atom move = 0.5 1.82049e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5975 | 5.5975 | 5.5975 | 0.0 | 93.19 Neigh | 0.081933 | 0.081933 | 0.081933 | 0.0 | 1.36 Comm | 0.050724 | 0.050724 | 0.050724 | 0.0 | 0.84 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.021117 | 0.021117 | 0.021117 | 0.0 | 0.35 Other | | 0.2552 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930684 -8.1915191 -8.1915191 -4.4014274 2.6846434 -3.886756 -12.00217 -8.1915191 0 930700 -8.1915995 -8.1915995 -0.55001957 -0.96786016 0.28226725 -0.96446579 -8.1915995 0 930800 -8.1916119 -8.1916119 0.0082528769 0.16774988 -0.089985068 -0.05300618 -8.1916119 0 930900 -8.1916121 -8.1916121 0.014402847 0.0029374907 -0.002000154 0.042271204 -8.1916121 0 931000 -8.1916122 -8.1916122 -0.056156098 -0.07515434 -0.054710665 -0.038603288 -8.1916122 0 931100 -8.1916123 -8.1916123 -0.0017466557 0.029838817 0.0083466026 -0.043425387 -8.1916123 0 931200 -8.1916123 -8.1916123 -0.010552468 -0.008442484 -0.0078433101 -0.01537161 -8.1916123 0 931300 -8.1916123 -8.1916123 -0.00012781017 -0.00013427114 -9.5657093e-05 -0.00015350228 -8.1916123 0 931400 -8.1916123 -8.1916123 4.0935079e-07 8.1128228e-07 1.6157294e-07 2.5519716e-07 -8.1916123 0 Loop time of 12.0573 on 1 procs for 716 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1915190797 -8.19161227581 -8.19161227581 Force two-norm initial, final = 0.03536 2.14376e-08 Force max component initial, final = 0.0322446 4.54582e-09 Final line search alpha, max atom move = 0.5 2.27291e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.326 | 11.326 | 11.326 | 0.0 | 93.93 Neigh | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.20 Comm | 0.089418 | 0.089418 | 0.089418 | 0.0 | 0.74 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.04401 | 0.04401 | 0.04401 | 0.0 | 0.37 Other | | 0.5737 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931400 -8.1943946 -8.1943946 -5.3466793 3.6296812 -5.0504745 -14.619245 -8.1943946 0 931500 -8.1945362 -8.1945362 0.019510591 -0.13907809 0.10812803 0.089481833 -8.1945362 0 931600 -8.1945363 -8.1945363 0.0090600854 0.028986221 -0.0090991068 0.007293142 -8.1945363 0 931700 -8.1945363 -8.1945363 0.0071303699 0.011757756 0.0045293723 0.0051039818 -8.1945363 0 931800 -8.1945363 -8.1945363 0.00087304785 -0.00058421398 0.0010948889 0.0021084687 -8.1945363 0 931900 -8.1945363 -8.1945363 0.00010243977 5.1376167e-05 6.4030181e-05 0.00019191296 -8.1945363 0 931995 -8.1945363 -8.1945363 -2.5553225e-05 -4.0103452e-06 -6.6972376e-05 -5.6769546e-06 -8.1945363 0 Loop time of 10.0446 on 1 procs for 595 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 = -8.19439464531 -8.19453630658 -8.19453630658 Force two-norm initial, final = 0.0435427 1.90742e-07 Force max component initial, final = 0.039268 1.79858e-07 Final line search alpha, max atom move = 1 1.79858e-07 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5553 | 9.5553 | 9.5553 | 0.0 | 95.13 Neigh | 0.066375 | 0.066375 | 0.066375 | 0.0 | 0.66 Comm | 0.097127 | 0.097127 | 0.097127 | 0.0 | 0.97 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.3242 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 931995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931995 -8.1976289 -8.1976289 -5.885952 4.6067415 -6.1821375 -16.08246 -8.1976289 0 932000 -8.1977331 -8.1977331 5.3995815 15.381762 7.1246291 -6.3076465 -8.1977331 0 932100 -8.1978004 -8.1978004 -0.097015002 0.90386997 -0.07654369 -1.1183713 -8.1978004 0 932200 -8.1978034 -8.1978034 0.068824092 -0.052887985 0.075548348 0.18381191 -8.1978034 0 932300 -8.1978039 -8.1978039 -0.035465668 -0.05006724 0.010853374 -0.067183137 -8.1978039 0 932400 -8.1978041 -8.1978041 -0.014804754 -0.019490383 -0.0078803057 -0.017043573 -8.1978041 0 932500 -8.1978041 -8.1978041 -0.011019876 -0.0088669325 -0.010588618 -0.013604077 -8.1978041 0 932600 -8.1978041 -8.1978041 -0.010044805 0.0025079335 -0.015881423 -0.016760927 -8.1978041 0 932700 -8.1978041 -8.1978041 -0.00028152081 -0.00027524944 -0.0002712131 -0.00029809989 -8.1978041 0 932800 -8.1978041 -8.1978041 -4.9298745e-05 -0.00017687169 -0.00016120226 0.00019017772 -8.1978041 0 932900 -8.1978041 -8.1978041 -7.8172681e-08 -4.8916639e-07 -4.8510615e-07 7.397545e-07 -8.1978041 0 933000 -8.1978041 -8.1978041 1.2282051e-08 4.7210241e-10 9.6049357e-09 2.6769114e-08 -8.1978041 0 933040 -8.1978041 -8.1978041 -2.2157474e-09 9.5886736e-09 7.4049342e-10 -1.6976409e-08 -8.1978041 0 Loop time of 17.6214 on 1 procs for 1045 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 = -8.1976289038 -8.1978041211 -8.1978041211 Force two-norm initial, final = 0.0488489 5.45515e-11 Force max component initial, final = 0.0431882 4.55912e-11 Final line search alpha, max atom move = 1 4.55912e-11 Iterations, force evaluations = 1045 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 93.26 Neigh | 0.022397 | 0.022397 | 0.022397 | 0.0 | 0.13 Comm | 0.27902 | 0.27902 | 0.27902 | 0.0 | 1.58 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 0.01 Other | | 0.8836 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933040 -8.200854 -8.200854 -5.7303041 5.6619497 -7.1660381 -15.686824 -8.200854 0 933100 -8.2010208 -8.2010208 -0.064284543 -0.11635471 -0.00057092415 -0.075927999 -8.2010208 0 933200 -8.2010239 -8.2010239 -0.040271808 -0.12500094 -0.082470139 0.086655656 -8.2010239 0 933300 -8.2010239 -8.2010239 -0.00010359668 4.7267131e-05 6.7836536e-05 -0.00042589372 -8.2010239 0 933396 -8.2010239 -8.2010239 -1.1813733e-07 -1.1984169e-07 -5.7446925e-08 -1.7712338e-07 -8.2010239 0 Loop time of 5.9967 on 1 procs for 356 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2008539587 -8.20102394645 -8.20102394645 Force two-norm initial, final = 0.0496426 1.00647e-08 Force max component initial, final = 0.0421151 2.99186e-09 Final line search alpha, max atom move = 0.5 1.49593e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6402 | 5.6402 | 5.6402 | 0.0 | 94.06 Neigh | 0.068013 | 0.068013 | 0.068013 | 0.0 | 1.13 Comm | 0.055428 | 0.055428 | 0.055428 | 0.0 | 0.92 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.01 Other | | 0.2322 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 933396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933396 -8.2034732 -8.2034732 -4.5116125 6.7797676 -7.8264776 -12.488127 -8.2034732 0 933400 -8.2035052 -8.2035052 0.28441482 11.96463 2.6983256 -13.809711 -8.2035052 0 933500 -8.203583 -8.203583 0.16434047 0.065152524 0.40834702 0.019521852 -8.203583 0 933600 -8.2035835 -8.2035835 -0.025885169 -0.036941221 -0.052394427 0.011680142 -8.2035835 0 933700 -8.2035835 -8.2035835 0.03219697 0.09711003 -0.041389536 0.040870416 -8.2035835 0 933800 -8.2035836 -8.2035836 -0.0035177431 -0.0019984678 -0.0037115558 -0.0048432059 -8.2035836 0 933900 -8.2035836 -8.2035836 -0.00038126306 0.00016793926 -0.0020009668 0.0006892384 -8.2035836 0 934000 -8.2035836 -8.2035836 2.6363035e-05 2.3268066e-05 1.967723e-05 3.6143808e-05 -8.2035836 0 934095 -8.2035836 -8.2035836 -4.6427987e-07 -1.1622261e-06 -1.8320082e-06 1.6013947e-06 -8.2035836 0 Loop time of 11.7945 on 1 procs for 699 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 = -8.20347318981 -8.20358355464 -8.20358355464 Force two-norm initial, final = 0.0442012 7.27541e-09 Force max component initial, final = 0.0335194 4.91727e-09 Final line search alpha, max atom move = 1 4.91727e-09 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 94.13 Neigh | 0.027019 | 0.027019 | 0.027019 | 0.0 | 0.23 Comm | 0.20327 | 0.20327 | 0.20327 | 0.0 | 1.72 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.01 Other | | 0.4604 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 934095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934095 -8.2046712 -8.2046712 -1.9098867 7.7965501 -7.9656947 -5.5605156 -8.2046712 0 934100 -8.2046832 -8.2046832 -1.5529702 3.3619385 -8.1951946 0.1743455 -8.2046832 0 934200 -8.2046971 -8.2046971 -0.0019761922 -0.029929245 -0.023761464 0.047762133 -8.2046971 0 934300 -8.2046972 -8.2046972 -0.00083218663 -0.01483997 -0.012597926 0.024941336 -8.2046972 0 934400 -8.2046972 -8.2046972 0.00016542394 0.0027881649 -0.0014470693 -0.00084482381 -8.2046972 0 934460 -8.2046972 -8.2046972 1.6653288e-05 6.2079051e-05 -1.6969865e-05 4.8506776e-06 -8.2046972 0 Loop time of 6.15267 on 1 procs for 365 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20467121301 -8.20469716319 -8.20469716319 Force two-norm initial, final = 0.0336014 2.94719e-07 Force max component initial, final = 0.0213768 1.66541e-07 Final line search alpha, max atom move = 0.5 8.32705e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7291 | 5.7291 | 5.7291 | 0.0 | 93.11 Neigh | 0.023045 | 0.023045 | 0.023045 | 0.0 | 0.37 Comm | 0.054695 | 0.054695 | 0.054695 | 0.0 | 0.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.01 Other | | 0.3449 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 934460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934460 -8.2036232 -8.2036232 2.0325264 8.263437 -7.4388322 5.2729746 -8.2036232 0 934500 -8.2036449 -8.2036449 0.044500571 -0.021704723 -0.0039971774 0.15920361 -8.2036449 0 934600 -8.2036454 -8.2036454 0.024221547 0.02733655 0.0098635179 0.035464573 -8.2036454 0 934700 -8.2036454 -8.2036454 0.013569548 0.0098068159 0.01987134 0.011030487 -8.2036454 0 934800 -8.2036454 -8.2036454 0.0032741589 0.0068569904 0.002425885 0.00053960117 -8.2036454 0 934900 -8.2036454 -8.2036454 5.63376e-05 5.4773393e-05 6.4552028e-05 4.968738e-05 -8.2036454 0 934930 -8.2036454 -8.2036454 -0.00048286508 -0.00049695279 -0.00030069333 -0.00065094912 -8.2036454 0 Loop time of 7.8574 on 1 procs for 470 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 = -8.20362318918 -8.20364541056 -8.20364541056 Force two-norm initial, final = 0.0331779 2.34642e-06 Force max component initial, final = 0.0221742 1.74673e-06 Final line search alpha, max atom move = 1 1.74673e-06 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4849 | 7.4849 | 7.4849 | 0.0 | 95.26 Neigh | 0.003876 | 0.003876 | 0.003876 | 0.0 | 0.05 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 1.52 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.01 Other | | 0.2479 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 934930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934930 -8.1999525 -8.1999525 6.8027821 7.9998002 -6.163508 18.572054 -8.1999525 0 935000 -8.2001616 -8.2001616 0.23116343 0.28404966 0.19069964 0.21874099 -8.2001616 0 935100 -8.2001639 -8.2001639 0.0052738503 -0.0059465394 0.11500836 -0.093240268 -8.2001639 0 935200 -8.2001639 -8.2001639 -0.02718581 -0.03853362 -0.051386258 0.0083624487 -8.2001639 0 935300 -8.2001639 -8.2001639 6.750726e-05 -0.00036213957 -0.00024840544 0.00081306678 -8.2001639 0 935363 -8.2001639 -8.2001639 -1.5266842e-05 -1.1151582e-05 -1.3136827e-05 -2.1512118e-05 -8.2001639 0 Loop time of 7.33034 on 1 procs for 433 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 = -8.1999525099 -8.20016389809 -8.20016389809 Force two-norm initial, final = 0.0578591 1.02084e-07 Force max component initial, final = 0.0498402 5.77257e-08 Final line search alpha, max atom move = 1 5.77257e-08 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9895 | 6.9895 | 6.9895 | 0.0 | 95.35 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 0.37 Comm | 0.057688 | 0.057688 | 0.057688 | 0.0 | 0.79 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.01 Other | | 0.2546 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 935363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935363 -8.1940909 -8.1940909 11.225522 6.9416622 -4.4739086 31.208812 -8.1940909 0 935400 -8.19461 -8.19461 3.1486281 2.5385878 3.5555415 3.351755 -8.19461 0 935500 -8.1946458 -8.1946458 -0.064932895 -0.04861986 -0.087339628 -0.058839198 -8.1946458 0 935600 -8.1946461 -8.1946461 -0.12382978 -0.055015152 -0.1287967 -0.18767747 -8.1946461 0 935700 -8.1946461 -8.1946461 -0.0041815243 -0.001485459 0.010444811 -0.021503925 -8.1946461 0 935800 -8.1946461 -8.1946461 -0.0003107827 0.0019587387 -0.0027694279 -0.00012165885 -8.1946461 0 935900 -8.1946462 -8.1946462 -3.9352104e-05 5.6397129e-05 -0.00014721733 -2.7236108e-05 -8.1946462 0 936000 -8.1946462 -8.1946462 8.6330214e-05 9.043562e-05 6.0469001e-05 0.00010808602 -8.1946462 0 936076 -8.1946462 -8.1946462 -5.8456796e-07 -8.5723195e-07 9.9070365e-08 -9.955423e-07 -8.1946462 0 Loop time of 12.0742 on 1 procs for 713 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19409086852 -8.19464615092 -8.19464615092 Force two-norm initial, final = 0.0887041 3.80347e-09 Force max component initial, final = 0.0837733 2.67203e-09 Final line search alpha, max atom move = 0.5 1.33601e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 93.68 Neigh | 0.07506 | 0.07506 | 0.07506 | 0.0 | 0.62 Comm | 0.24585 | 0.24585 | 0.24585 | 0.0 | 2.04 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021963 | 0.021963 | 0.021963 | 0.0 | 0.18 Other | | 0.4197 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936076 -8.1870409 -8.1870409 14.16678 5.1782068 -2.8473585 40.169492 -8.1870409 0 936100 -8.1878152 -8.1878152 -0.36688689 -0.29791241 -0.71702637 -0.085721891 -8.1878152 0 936200 -8.1879101 -8.1879101 0.95180655 1.0789901 1.363867 0.41256258 -8.1879101 0 936300 -8.1879112 -8.1879112 0.003056292 0.076984247 0.13256051 -0.20037589 -8.1879112 0 936400 -8.1879112 -8.1879112 0.00011272289 0.00013687278 -9.3944688e-05 0.00029524057 -8.1879112 0 936500 -8.1879112 -8.1879112 -0.00044234685 0.00011935392 -0.0012937923 -0.00015260214 -8.1879112 0 936600 -8.1879112 -8.1879112 -0.00033486022 -0.00018715212 -0.00023320825 -0.00058422029 -8.1879112 0 936604 -8.1879112 -8.1879112 -8.775189e-05 -5.9467387e-05 -0.00011009001 -9.3698275e-05 -8.1879112 0 Loop time of 9.0191 on 1 procs for 528 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 = -8.18704086479 -8.18791123769 -8.18791123769 Force two-norm initial, final = 0.111657 4.43298e-07 Force max component initial, final = 0.107871 2.95802e-07 Final line search alpha, max atom move = 1 2.95802e-07 Iterations, force evaluations = 528 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.225 | 8.225 | 8.225 | 0.0 | 91.20 Neigh | 0.12707 | 0.12707 | 0.12707 | 0.0 | 1.41 Comm | 0.28098 | 0.28098 | 0.28098 | 0.0 | 3.12 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.01 Other | | 0.3847 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936604 -8.179767 -8.179767 15.348403 3.228898 -1.580698 44.397008 -8.179767 0 936700 -8.1807774 -8.1807774 -1.7893244 -3.4113181 -1.2978851 -0.65876998 -8.1807774 0 936800 -8.1807897 -8.1807897 -0.028926828 -0.1951564 0.20699299 -0.098617079 -8.1807897 0 936900 -8.1807898 -8.1807898 -0.0023108793 0.044874967 -0.028087627 -0.023719978 -8.1807898 0 937000 -8.18079 -8.18079 0.0018869857 -0.047419154 0.02152304 0.031557071 -8.18079 0 937100 -8.18079 -8.18079 0.0030670142 -0.00087272068 0.0060083878 0.0040653755 -8.18079 0 937183 -8.18079 -8.18079 0.00024633765 0.00020886961 0.0002637602 0.00026638314 -8.18079 0 Loop time of 9.88386 on 1 procs for 579 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 = -8.17976698118 -8.18079001194 -8.18079001194 Force two-norm initial, final = 0.122506 1.15633e-06 Force max component initial, final = 0.119288 7.15667e-07 Final line search alpha, max atom move = 1 7.15667e-07 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.369 | 9.369 | 9.369 | 0.0 | 94.79 Neigh | 0.14455 | 0.14455 | 0.14455 | 0.0 | 1.46 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 1.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.18 Other | | 0.1911 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 937183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937183 -8.1728774 -8.1728774 15.081868 1.4289484 -0.72792864 44.544584 -8.1728774 0 937200 -8.1737419 -8.1737419 -1.9338204 -1.6033956 -2.398585 -1.7994805 -8.1737419 0 937300 -8.1738784 -8.1738784 -0.28209895 0.026602799 -0.8407141 -0.032185557 -8.1738784 0 937400 -8.1738815 -8.1738815 -0.11892342 -0.22883003 -0.52431916 0.39637893 -8.1738815 0 937500 -8.1738837 -8.1738837 0.24498769 0.18824827 0.15242881 0.394286 -8.1738837 0 937600 -8.1738864 -8.1738864 -0.0059504064 -0.09426044 -0.1385478 0.21495702 -8.1738864 0 937700 -8.1738864 -8.1738864 0.00026920592 -0.0006835464 -0.00081716376 0.0023083279 -8.1738864 0 937771 -8.1738864 -8.1738864 -1.5423398e-05 -3.9737536e-05 -3.8959176e-05 3.242652e-05 -8.1738864 0 Loop time of 9.98299 on 1 procs for 588 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 = -8.17287743669 -8.17388641421 -8.17388641421 Force two-norm initial, final = 0.122584 2.65319e-07 Force max component initial, final = 0.119757 1.06913e-07 Final line search alpha, max atom move = 1 1.06913e-07 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5973 | 9.5973 | 9.5973 | 0.0 | 96.14 Neigh | 0.061202 | 0.061202 | 0.061202 | 0.0 | 0.61 Comm | 0.064436 | 0.064436 | 0.064436 | 0.0 | 0.65 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.01 Other | | 0.2585 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 937771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937771 -8.166665 -8.166665 13.925253 0.023980906 -0.21090881 41.962687 -8.166665 0 937800 -8.1674952 -8.1674952 -0.80370925 -0.83112411 -0.7552253 -0.82477833 -8.1674952 0 937900 -8.167552 -8.167552 0.091060192 -0.10900958 0.49354998 -0.11135983 -8.167552 0 938000 -8.1675539 -8.1675539 0.15373685 0.20801373 0.031074092 0.22212273 -8.1675539 0 938100 -8.167554 -8.167554 -0.0043688797 0.0084681481 0.0028380516 -0.024412839 -8.167554 0 938200 -8.167554 -8.167554 0.0011146941 -0.00059343102 -0.00073685416 0.0046743674 -8.167554 0 938300 -8.167554 -8.167554 -0.00023734888 -0.00088073879 -0.00094446989 0.001113162 -8.167554 0 938400 -8.167554 -8.167554 -0.00028896945 -0.0003712007 -0.00038453259 -0.00011117505 -8.167554 0 938477 -8.167554 -8.167554 1.296963e-07 2.1816569e-05 -2.13341e-05 -9.3379939e-08 -8.167554 0 Loop time of 11.4747 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16666503385 -8.16755399617 -8.16755399617 Force two-norm initial, final = 0.115396 2.30995e-07 Force max component initial, final = 0.112886 5.87318e-08 Final line search alpha, max atom move = 0.5 2.93659e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 92.02 Neigh | 0.15885 | 0.15885 | 0.15885 | 0.0 | 1.38 Comm | 0.20295 | 0.20295 | 0.20295 | 0.0 | 1.77 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.038246 | 0.038246 | 0.038246 | 0.0 | 0.33 Other | | 0.5151 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938477 -8.1612309 -8.1612309 12.398732 -0.8109814 0.077046093 37.930132 -8.1612309 0 938500 -8.1618912 -8.1618912 -1.3278133 -2.8979014 0.79291003 -1.8784486 -8.1618912 0 938600 -8.1619565 -8.1619565 0.26492252 0.21333925 0.24373716 0.33769116 -8.1619565 0 938700 -8.1619579 -8.1619579 -0.11406418 -0.17594485 -0.061821146 -0.10442654 -8.1619579 0 938800 -8.1619581 -8.1619581 0.0023651377 -0.00089160264 0.022290458 -0.014303442 -8.1619581 0 938900 -8.1619581 -8.1619581 -0.00055908864 -0.0020746536 0.00063547934 -0.00023809167 -8.1619581 0 939000 -8.1619581 -8.1619581 -0.0013359261 -0.0047529017 -0.003561228 0.0043063513 -8.1619581 0 939100 -8.1619581 -8.1619581 -5.7501701e-05 2.2929094e-05 -0.00014862822 -4.6805978e-05 -8.1619581 0 939171 -8.1619581 -8.1619581 1.1592495e-05 1.0631052e-05 -1.1762087e-05 3.590852e-05 -8.1619581 0 Loop time of 10.5537 on 1 procs for 694 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16123089934 -8.16195814305 -8.16195814305 Force two-norm initial, final = 0.10432 1.38829e-07 Force max component initial, final = 0.1021 9.66569e-08 Final line search alpha, max atom move = 1 9.66569e-08 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.23 | 10.23 | 10.23 | 0.0 | 96.93 Neigh | 0.064467 | 0.064467 | 0.064467 | 0.0 | 0.61 Comm | 0.058987 | 0.058987 | 0.058987 | 0.0 | 0.56 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 0.1987 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 24 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 : 939171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939171 -8.1628045 -8.1628045 -1.6800479 -0.3798536 0.52628726 -5.1865774 -8.1628045 0 939200 -8.1628183 -8.1628183 -0.28067928 0.023165457 -0.38730338 -0.47789992 -8.1628183 0 939300 -8.1628201 -8.1628201 -0.13428203 -0.25710923 -0.21598647 0.070249619 -8.1628201 0 939400 -8.1628206 -8.1628206 0.02481217 0.12481775 0.052754429 -0.10313567 -8.1628206 0 939500 -8.1628207 -8.1628207 0.034550731 0.016693314 0.018462367 0.068496511 -8.1628207 0 939600 -8.1628207 -8.1628207 0.012423676 0.0054764239 0.0202058 0.011588804 -8.1628207 0 939700 -8.1628207 -8.1628207 0.009293872 0.010719462 0.0099384541 0.0072236995 -8.1628207 0 939800 -8.1628207 -8.1628207 0.00023731893 0.00043830475 0.00023277956 4.0872483e-05 -8.1628207 0 939882 -8.1628207 -8.1628207 -0.00014322257 -6.635335e-05 -0.00022671604 -0.0001365983 -8.1628207 0 Loop time of 11.1748 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 = -8.16280448079 -8.16282072087 -8.16282072087 Force two-norm initial, final = 0.0143726 7.63334e-07 Force max component initial, final = 0.0139692 6.10564e-07 Final line search alpha, max atom move = 1 6.10564e-07 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 93.53 Neigh | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.19 Comm | 0.24608 | 0.24608 | 0.24608 | 0.0 | 2.20 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.01 Other | | 0.453 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 939882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939882 -8.1574423 -8.1574423 10.712575 -1.3048853 0.335554 33.107057 -8.1574423 0 939900 -8.157918 -8.157918 0.53236038 0.77063447 0.17829247 0.64815419 -8.157918 0 940000 -8.1580006 -8.1580006 -0.29642776 -0.2120658 -0.47787761 -0.19933989 -8.1580006 0 940100 -8.1580013 -8.1580013 0.0052526654 0.010785058 0.0096502723 -0.0046773342 -8.1580013 0 940200 -8.1580014 -8.1580014 0.0091530897 0.0097686601 0.015743318 0.0019472907 -8.1580014 0 940300 -8.1580014 -8.1580014 -0.00018852034 -0.0024157104 -0.0026656039 0.0045157533 -8.1580014 0 940400 -8.1580014 -8.1580014 -0.0033306836 -0.0050174059 -0.0047504549 -0.00022419012 -8.1580014 0 940451 -8.1580014 -8.1580014 -0.00010388295 7.4214689e-05 7.6696125e-05 -0.00046255967 -8.1580014 0 Loop time of 9.06668 on 1 procs for 569 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15744225666 -8.15800138726 -8.15800138726 Force two-norm initial, final = 0.0911018 1.33649e-06 Force max component initial, final = 0.0891605 1.24571e-06 Final line search alpha, max atom move = 1 1.24571e-06 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5561 | 8.5561 | 8.5561 | 0.0 | 94.37 Neigh | 0.066245 | 0.066245 | 0.066245 | 0.0 | 0.73 Comm | 0.13543 | 0.13543 | 0.13543 | 0.0 | 1.49 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.01 Other | | 0.3076 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 940451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940451 -8.1535378 -8.1535378 9.061301 -1.4468423 0.37572512 28.25502 -8.1535378 0 940500 -8.1539314 -8.1539314 -0.39041151 1.9155805 -1.6363918 -1.4504232 -8.1539314 0 940600 -8.1539492 -8.1539492 0.21290082 0.38125862 -0.03206223 0.28950606 -8.1539492 0 940700 -8.1539494 -8.1539494 0.012622346 0.040608271 -0.031412313 0.028671081 -8.1539494 0 940800 -8.1539495 -8.1539495 -0.0052323817 0.0075643504 -0.019623538 -0.0036379574 -8.1539495 0 940900 -8.1539495 -8.1539495 0.011141254 0.024254949 -0.019495608 0.02866442 -8.1539495 0 941000 -8.1539495 -8.1539495 0.0013696561 -0.00046412101 0.001634016 0.0029390732 -8.1539495 0 941100 -8.1539495 -8.1539495 5.7248226e-05 5.6421961e-05 9.0990039e-05 2.4332677e-05 -8.1539495 0 941200 -8.1539495 -8.1539495 -2.2394077e-05 8.9942557e-05 -0.00015040344 -6.7213466e-06 -8.1539495 0 941300 -8.1539495 -8.1539495 -3.6774906e-07 -2.0423416e-07 -5.3482627e-07 -3.6418674e-07 -8.1539495 0 941391 -8.1539495 -8.1539495 1.2453616e-07 -3.112422e-07 2.2698376e-07 4.5786692e-07 -8.1539495 0 Loop time of 14.9245 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 = -8.15353779924 -8.1539494701 -8.1539494701 Force two-norm initial, final = 0.07779 1.61863e-09 Force max component initial, final = 0.0761326 1.23372e-09 Final line search alpha, max atom move = 1 1.23372e-09 Iterations, force evaluations = 940 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.624 | 13.624 | 13.624 | 0.0 | 91.28 Neigh | 0.052983 | 0.052983 | 0.052983 | 0.0 | 0.36 Comm | 0.25194 | 0.25194 | 0.25194 | 0.0 | 1.69 Output | 0.016569 | 0.016569 | 0.016569 | 0.0 | 0.11 Modify | 0.03862 | 0.03862 | 0.03862 | 0.0 | 0.26 Other | | 0.9407 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 941391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941391 -8.150349 -8.150349 7.4565859 -1.3864674 0.36794787 23.388277 -8.150349 0 941400 -8.1505446 -8.1505446 10.446623 14.414129 11.15343 5.7723102 -8.1505446 0 941500 -8.1506325 -8.1506325 0.36894174 0.40909467 0.21720931 0.48052124 -8.1506325 0 941600 -8.1506342 -8.1506342 -0.015973986 0.063824978 0.0482594 -0.16000633 -8.1506342 0 941700 -8.1506348 -8.1506348 -0.049652227 -0.11446786 -0.067930724 0.033441909 -8.1506348 0 941800 -8.1506349 -8.1506349 -0.0063118587 0.0012771308 -0.0084324812 -0.011780226 -8.1506349 0 941900 -8.1506349 -8.1506349 -0.0019667961 -0.0002901506 -0.0024445557 -0.0031656819 -8.1506349 0 942000 -8.1506349 -8.1506349 -0.00045386929 -0.00037258035 -0.00086190434 -0.00012712319 -8.1506349 0 942043 -8.1506349 -8.1506349 -0.00017334188 -0.00010297275 -0.0003688584 -4.8194486e-05 -8.1506349 0 Loop time of 10.3957 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15034904465 -8.15063492888 -8.15063492888 Force two-norm initial, final = 0.0644193 1.08028e-06 Force max component initial, final = 0.0630478 9.94676e-07 Final line search alpha, max atom move = 1 9.94676e-07 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.734 | 9.734 | 9.734 | 0.0 | 93.63 Neigh | 0.051017 | 0.051017 | 0.051017 | 0.0 | 0.49 Comm | 0.12284 | 0.12284 | 0.12284 | 0.0 | 1.18 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.01 Other | | 0.4862 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 15 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 : 942043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942043 -8.1478318 -8.1478318 5.9200609 -1.2005469 0.33227147 18.628458 -8.1478318 0 942100 -8.1480118 -8.1480118 0.061842217 -0.006403696 0.28275636 -0.090826009 -8.1480118 0 942200 -8.1480157 -8.1480157 -0.11459296 -0.18435302 -0.076195258 -0.083230598 -8.1480157 0 942300 -8.1480159 -8.1480159 0.035159234 0.045475031 0.014124667 0.045878004 -8.1480159 0 942400 -8.1480159 -8.1480159 0.019465379 0.039646951 -0.013572671 0.032321856 -8.1480159 0 942500 -8.1480159 -8.1480159 -0.0010821945 -0.00039212329 0.0027521537 -0.0056066141 -8.1480159 0 942600 -8.1480159 -8.1480159 -7.5121269e-06 -2.3959345e-05 9.1895555e-06 -7.7665907e-06 -8.1480159 0 942700 -8.1480159 -8.1480159 -2.2240994e-06 -2.7056192e-06 -2.7815797e-06 -1.1850994e-06 -8.1480159 0 942800 -8.1480159 -8.1480159 2.2390527e-08 2.1591963e-08 2.3244325e-08 2.2335292e-08 -8.1480159 0 942826 -8.1480159 -8.1480159 -8.0436142e-08 -9.0588028e-08 -1.443456e-07 -6.3747943e-09 -8.1480159 0 Loop time of 12.3611 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 = -8.14783181037 -8.14801589556 -8.14801589556 Force two-norm initial, final = 0.0513268 4.60382e-10 Force max component initial, final = 0.0502361 3.89373e-10 Final line search alpha, max atom move = 1 3.89373e-10 Iterations, force evaluations = 783 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.733 | 11.733 | 11.733 | 0.0 | 94.92 Neigh | 0.06378 | 0.06378 | 0.06378 | 0.0 | 0.52 Comm | 0.20929 | 0.20929 | 0.20929 | 0.0 | 1.69 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.17 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.01 Other | | 0.3324 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 942826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942826 -8.1459404 -8.1459404 4.4036241 -1.0249361 0.26377348 13.972035 -8.1459404 0 942900 -8.1460423 -8.1460423 -0.35770081 -0.066918996 -0.860255 -0.14592843 -8.1460423 0 943000 -8.146045 -8.146045 -0.025600514 -0.30579645 -0.10112553 0.33012044 -8.146045 0 943100 -8.1460456 -8.1460456 -0.054598292 -0.15886049 0.13065988 -0.13559426 -8.1460456 0 943200 -8.1460462 -8.1460462 -0.029705425 0.071665093 -0.19228701 0.031505639 -8.1460462 0 943300 -8.1460462 -8.1460462 0.0016966952 0.0028710931 0.0017783681 0.00044062447 -8.1460462 0 943400 -8.1460462 -8.1460462 0.00064775575 0.0043227619 0.0010000622 -0.0033795568 -8.1460462 0 943500 -8.1460462 -8.1460462 -0.0003325684 0.00041867372 0.00031412287 -0.0017305018 -8.1460462 0 943531 -8.1460462 -8.1460462 -3.2931602e-07 5.971398e-07 -1.489038e-06 -9.6049824e-08 -8.1460462 0 Loop time of 11.205 on 1 procs for 705 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 = -8.1459404064 -8.14604620262 -8.14604620262 Force two-norm initial, final = 0.0385257 1.64366e-07 Force max component initial, final = 0.0376909 3.24192e-08 Final line search alpha, max atom move = 1 3.24192e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 93.05 Neigh | 0.021876 | 0.021876 | 0.021876 | 0.0 | 0.20 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 1.15 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.01 Other | | 0.626 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 943531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943531 -8.1446413 -8.1446413 2.9796369 -0.79057586 0.19696566 9.5325209 -8.1446413 0 943600 -8.1446914 -8.1446914 -0.04050409 -0.0019992723 -0.11073897 -0.0087740245 -8.1446914 0 943700 -8.1446916 -8.1446916 -0.018481396 -0.010141411 -0.012711603 -0.032591175 -8.1446916 0 943800 -8.1446916 -8.1446916 -0.0092314582 -0.017866885 -0.0016612646 -0.0081662248 -8.1446916 0 943900 -8.1446916 -8.1446916 -0.046593602 -0.050721449 -0.047946153 -0.041113203 -8.1446916 0 944000 -8.1446916 -8.1446916 0.00017689824 0.0012207673 0.00036692265 -0.0010569952 -8.1446916 0 944100 -8.1446916 -8.1446916 -0.0001780244 -7.2311704e-05 -0.00019506704 -0.00026669447 -8.1446916 0 944200 -8.1446916 -8.1446916 -6.3115354e-05 -5.4648563e-05 -0.00010255377 -3.2143731e-05 -8.1446916 0 944242 -8.1446916 -8.1446916 1.2483559e-07 -2.6162222e-06 2.4637008e-06 5.2702818e-07 -8.1446916 0 Loop time of 11.2108 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14464128398 -8.14469164988 -8.14469164988 Force two-norm initial, final = 0.0263093 2.36033e-08 Force max component initial, final = 0.0257211 7.06048e-09 Final line search alpha, max atom move = 0.5 3.53024e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9449 | 9.9449 | 9.9449 | 0.0 | 88.71 Neigh | 0.040605 | 0.040605 | 0.040605 | 0.0 | 0.36 Comm | 0.27994 | 0.27994 | 0.27994 | 0.0 | 2.50 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.16 Other | | 0.9273 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 944242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944242 -8.1439073 -8.1439073 1.6806396 -0.45178872 0.14304508 5.3506624 -8.1439073 0 944300 -8.1439225 -8.1439225 -0.040404656 0.041045546 -0.096637326 -0.065622188 -8.1439225 0 944400 -8.1439231 -8.1439231 -0.030363999 -0.1004261 0.01526677 -0.0059326666 -8.1439231 0 944500 -8.1439232 -8.1439232 -0.054386155 -0.0025209966 -0.050571441 -0.11006603 -8.1439232 0 944600 -8.1439235 -8.1439235 -0.04225512 -0.047510086 -0.038237912 -0.041017362 -8.1439235 0 944700 -8.1439235 -8.1439235 0.0015027892 -0.00039954014 0.0055323489 -0.00062444109 -8.1439235 0 944800 -8.1439235 -8.1439235 -0.00023569986 0.0001857435 -0.00020773468 -0.00068510841 -8.1439235 0 944900 -8.1439235 -8.1439235 -0.0012462939 -0.00065734675 -0.0012225007 -0.0018590344 -8.1439235 0 944915 -8.1439235 -8.1439235 -0.00016701473 -0.00021201246 -0.00014096664 -0.0001480651 -8.1439235 0 Loop time of 10.5866 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14390731634 -8.14392353961 -8.14392353961 Force two-norm initial, final = 0.0147733 8.49544e-07 Force max component initial, final = 0.0144398 5.72217e-07 Final line search alpha, max atom move = 1 5.72217e-07 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6299 | 9.6299 | 9.6299 | 0.0 | 90.96 Neigh | 0.024419 | 0.024419 | 0.024419 | 0.0 | 0.23 Comm | 0.17546 | 0.17546 | 0.17546 | 0.0 | 1.66 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.21 Other | | 0.7347 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 944915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944915 -8.143727 -8.143727 0.43445244 -0.1206105 0.075878804 1.348089 -8.143727 0 945000 -8.143728 -8.143728 -0.0081129727 -0.020924855 0.098098602 -0.10151266 -8.143728 0 945100 -8.1437281 -8.1437281 0.0022131119 -0.0062088101 0.0057114159 0.00713673 -8.1437281 0 945200 -8.1437281 -8.1437281 -0.0012121941 -0.0020600279 0.00078325753 -0.0023598121 -8.1437281 0 945270 -8.1437281 -8.1437281 -2.3939113e-07 -4.9245289e-07 -2.1353418e-07 -1.2186308e-08 -8.1437281 0 Loop time of 5.58939 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 = -8.14372700418 -8.14372805255 -8.14372805255 Force two-norm initial, final = 0.00372799 5.55853e-08 Force max component initial, final = 0.00363844 1.33028e-08 Final line search alpha, max atom move = 0.5 6.65141e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4589 | 5.4589 | 5.4589 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033314 | 0.033314 | 0.033314 | 0.0 | 0.60 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.09628 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 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 : 945270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945270 -8.1440995 -8.1440995 -0.81895852 0.12404512 -0.021827517 -2.5590932 -8.1440995 0 945300 -8.1441032 -8.1441032 -0.00088418809 -0.083379131 0.070387153 0.010339413 -8.1441032 0 945400 -8.1441033 -8.1441033 -0.00093842201 -0.020531412 0.022649606 -0.0049334598 -8.1441033 0 945500 -8.1441033 -8.1441033 -0.0011768026 -0.0051975112 0.0034127806 -0.0017456773 -8.1441033 0 945600 -8.1441033 -8.1441033 -0.00058067221 -0.0015341729 0.00070174541 -0.00090958912 -8.1441033 0 945700 -8.1441033 -8.1441033 9.1975847e-05 0.00017303693 0.0001531518 -5.0261181e-05 -8.1441033 0 945800 -8.1441033 -8.1441033 8.1815524e-06 -2.1989643e-05 4.6460704e-05 7.3595913e-08 -8.1441033 0 945824 -8.1441033 -8.1441033 -7.3102213e-05 -7.9009241e-05 -6.8959545e-05 -7.1337853e-05 -8.1441033 0 Loop time of 8.81738 on 1 procs for 554 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 = -8.14409948978 -8.14410334434 -8.14410334434 Force two-norm initial, final = 0.00704772 3.4342e-07 Force max component initial, final = 0.00690707 2.13238e-07 Final line search alpha, max atom move = 1 2.13238e-07 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6356 | 8.6356 | 8.6356 | 0.0 | 97.94 Neigh | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.01 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 0.23 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.01 Other | | 0.1589 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 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 : 945824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945824 -8.1450306 -8.1450306 -1.988816 0.45262718 -0.0751667 -6.3439084 -8.1450306 0 945900 -8.1450544 -8.1450544 -0.07226502 -0.12635627 -0.032328595 -0.058110199 -8.1450544 0 946000 -8.1450547 -8.1450547 0.001689979 0.0018710903 0.0049420858 -0.0017432392 -8.1450547 0 946100 -8.1450547 -8.1450547 0.0011039171 0.0017000665 0.0015782327 3.3452063e-05 -8.1450547 0 946200 -8.1450547 -8.1450547 0.00025473623 0.00047420923 0.00024237383 4.7625615e-05 -8.1450547 0 946271 -8.1450547 -8.1450547 -0.00032932111 -0.00028919872 -0.00021372346 -0.00048504116 -8.1450547 0 Loop time of 7.31901 on 1 procs for 447 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 = -8.14503061419 -8.14505474272 -8.14505474272 Force two-norm initial, final = 0.0174943 1.64375e-06 Force max component initial, final = 0.0171216 1.30907e-06 Final line search alpha, max atom move = 1 1.30907e-06 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.81 | 6.81 | 6.81 | 0.0 | 93.05 Neigh | 0.044853 | 0.044853 | 0.044853 | 0.0 | 0.61 Comm | 0.176 | 0.176 | 0.176 | 0.0 | 2.40 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.287 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 946271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946271 -8.1465398 -8.1465398 -3.202083 0.71797507 -0.15043584 -10.173788 -8.1465398 0 946300 -8.1465959 -8.1465959 0.37061157 0.44857787 0.82744282 -0.16418598 -8.1465959 0 946400 -8.1466025 -8.1466025 0.0070922596 -0.01146239 0.020801084 0.011938084 -8.1466025 0 946500 -8.1466025 -8.1466025 -0.013888623 -0.0058043267 -0.016392301 -0.019469241 -8.1466025 0 946600 -8.1466025 -8.1466025 -0.0014139723 -0.0068064242 -0.019566093 0.0221306 -8.1466025 0 946700 -8.1466025 -8.1466025 0.00030053753 0.00013523344 -6.6731512e-06 0.0007730523 -8.1466025 0 946800 -8.1466025 -8.1466025 -0.0001232823 -0.00022212348 -0.0001533774 5.6539743e-06 -8.1466025 0 946874 -8.1466025 -8.1466025 -0.00012987937 -0.00010955462 -8.8459184e-05 -0.00019162432 -8.1466025 0 Loop time of 9.84152 on 1 procs for 603 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 = -8.14653982115 -8.14660250761 -8.14660250761 Force two-norm initial, final = 0.0280466 6.45008e-07 Force max component initial, final = 0.0274548 5.17109e-07 Final line search alpha, max atom move = 1 5.17109e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3729 | 9.3729 | 9.3729 | 0.0 | 95.24 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 0.25 Comm | 0.083783 | 0.083783 | 0.083783 | 0.0 | 0.85 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.02341 | 0.02341 | 0.02341 | 0.0 | 0.24 Other | | 0.3368 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 946874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946874 -8.1486562 -8.1486562 -4.4030408 0.89033938 -0.21482501 -13.884637 -8.1486562 0 946900 -8.1487595 -8.1487595 0.30852 0.03433026 0.48725659 0.40397314 -8.1487595 0 947000 -8.1487749 -8.1487749 0.28678494 0.38984974 0.19313851 0.27736658 -8.1487749 0 947100 -8.1487755 -8.1487755 0.1354232 0.15878412 0.10411588 0.1433696 -8.1487755 0 947200 -8.1487755 -8.1487755 0.038077616 0.03509824 0.033119139 0.04601547 -8.1487755 0 947300 -8.1487756 -8.1487756 -0.029486622 -0.03416129 -0.023894674 -0.030403901 -8.1487756 0 947400 -8.1487756 -8.1487756 -0.0071670682 -0.0054423023 -0.006546087 -0.0095128154 -8.1487756 0 947500 -8.1487756 -8.1487756 -0.00036672609 1.8259417e-06 -0.00038398156 -0.00071802265 -8.1487756 0 947593 -8.1487756 -8.1487756 0.0001012287 0.00021759565 -3.0323978e-05 0.00011641442 -8.1487756 0 Loop time of 11.4502 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 = -8.14865623348 -8.14877558202 -8.14877558202 Force two-norm initial, final = 0.0382625 6.96469e-07 Force max component initial, final = 0.0374616 5.86921e-07 Final line search alpha, max atom move = 1 5.86921e-07 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 95.30 Neigh | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.19 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 1.10 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.388 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 947593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947593 -8.1514134 -8.1514134 -5.58381 1.0624458 -0.25880039 -17.555075 -8.1514134 0 947600 -8.151541 -8.151541 -0.46044017 -0.79001296 -0.83201704 0.24070947 -8.151541 0 947700 -8.1516076 -8.1516076 0.066154237 0.040162882 0.077881434 0.080418396 -8.1516076 0 947800 -8.1516078 -8.1516078 0.016170265 0.014727269 0.041291507 -0.00750798 -8.1516078 0 947900 -8.1516079 -8.1516079 0.026548565 -0.0184936 -0.0066907819 0.10483008 -8.1516079 0 948000 -8.151608 -8.151608 -2.4939028e-05 0.0018841853 0.006717539 -0.0086765414 -8.151608 0 948100 -8.151608 -8.151608 2.0474534e-05 0.0012093318 0.0013726454 -0.0025205536 -8.151608 0 948200 -8.151608 -8.151608 0.0001163057 0.0041620268 0.00012591128 -0.003939021 -8.151608 0 948299 -8.151608 -8.151608 -1.4873215e-08 -1.8352613e-08 2.6955076e-07 -2.9581779e-07 -8.151608 0 Loop time of 11.452 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15141339768 -8.15160798854 -8.15160798854 Force two-norm initial, final = 0.0483661 1.18796e-07 Force max component initial, final = 0.047352 2.36742e-08 Final line search alpha, max atom move = 0.5 1.18371e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.711 | 10.711 | 10.711 | 0.0 | 93.53 Neigh | 0.024508 | 0.024508 | 0.024508 | 0.0 | 0.21 Comm | 0.16121 | 0.16121 | 0.16121 | 0.0 | 1.41 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.19 Other | | 0.5335 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 948299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948299 -8.1548518 -8.1548518 -6.7614966 1.1554716 -0.27598994 -21.163971 -8.1548518 0 948300 -8.1548639 -8.1548639 2.8635077 4.7371075 4.133227 -0.27981143 -8.1548639 0 948400 -8.1551401 -8.1551401 -0.019000882 -0.10339619 0.089123985 -0.042730442 -8.1551401 0 948500 -8.1551405 -8.1551405 0.029389401 0.025106161 0.034200805 0.028861237 -8.1551405 0 948600 -8.1551405 -8.1551405 0.021300194 0.015204107 0.040556412 0.0081400614 -8.1551405 0 948700 -8.1551405 -8.1551405 0.00020682246 -0.0019978731 0.00093213258 0.0016862078 -8.1551405 0 948800 -8.1551405 -8.1551405 5.5744536e-05 -2.6113502e-05 -4.0240455e-05 0.00023358756 -8.1551405 0 948884 -8.1551405 -8.1551405 -8.4900603e-07 -1.6365489e-06 -8.5650076e-07 -5.3968463e-08 -8.1551405 0 Loop time of 9.35834 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 = -8.15485183416 -8.15514054456 -8.15514054456 Force two-norm initial, final = 0.058289 8.42524e-09 Force max component initial, final = 0.0570673 4.4109e-09 Final line search alpha, max atom move = 1 4.4109e-09 Iterations, force evaluations = 585 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0029 | 9.0029 | 9.0029 | 0.0 | 96.20 Neigh | 0.02721 | 0.02721 | 0.02721 | 0.0 | 0.29 Comm | 0.082794 | 0.082794 | 0.082794 | 0.0 | 0.88 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.244 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 948884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948884 -8.1590126 -8.1590126 -7.9926483 1.098799 -0.30349364 -24.77325 -8.1590126 0 948900 -8.1593397 -8.1593397 -4.3342774 -4.3579843 -4.2672695 -4.3775785 -8.1593397 0 949000 -8.1594148 -8.1594148 0.18405958 0.42001346 0.15374538 -0.021580098 -8.1594148 0 949100 -8.159415 -8.159415 0.00050205869 -0.056406853 -0.050151638 0.10806467 -8.159415 0 949200 -8.1594152 -8.1594152 -0.053081774 -0.072566036 -0.014422616 -0.072256669 -8.1594152 0 949300 -8.1594152 -8.1594152 0.0073487927 0.0068663182 0.0070087716 0.0081712885 -8.1594152 0 949400 -8.1594152 -8.1594152 -5.5255117e-05 -0.000424855 -0.0002522831 0.00051137275 -8.1594152 0 949500 -8.1594152 -8.1594152 -2.2575005e-05 9.2943744e-06 7.2497578e-05 -0.00014951697 -8.1594152 0 949590 -8.1594152 -8.1594152 6.6167158e-08 3.1228613e-07 -1.3183535e-07 1.8050698e-08 -8.1594152 0 Loop time of 11.2946 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15901257245 -8.159415209 -8.159415209 Force two-norm initial, final = 0.0681888 3.48423e-08 Force max component initial, final = 0.0667725 8.66499e-09 Final line search alpha, max atom move = 0.5 4.33249e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 94.17 Neigh | 0.094935 | 0.094935 | 0.094935 | 0.0 | 0.84 Comm | 0.17006 | 0.17006 | 0.17006 | 0.0 | 1.51 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.01 Other | | 0.3915 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 949590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949590 -8.1639274 -8.1639274 -9.149025 0.90515226 -0.25089606 -28.101331 -8.1639274 0 949600 -8.1643423 -8.1643423 8.7814096 12.193284 12.646184 1.5047615 -8.1643423 0 949700 -8.1644468 -8.1644468 0.95222429 0.80477469 1.4456646 0.60623361 -8.1644468 0 949800 -8.1644549 -8.1644549 0.32551008 0.15268753 0.74971443 0.074128271 -8.1644549 0 949900 -8.1644559 -8.1644559 0.0080521036 0.12758569 -0.030743299 -0.07268608 -8.1644559 0 950000 -8.1644561 -8.1644561 0.0031873897 0.028286811 0.014079135 -0.032803776 -8.1644561 0 950100 -8.1644562 -8.1644562 0.02553127 0.010985325 0.029820189 0.035788297 -8.1644562 0 950200 -8.1644562 -8.1644562 0.00028241101 -0.0021282993 -0.0048051743 0.0077807067 -8.1644562 0 950300 -8.1644562 -8.1644562 0.0002550231 9.9114468e-05 0.00048703887 0.00017891596 -8.1644562 0 950400 -8.1644562 -8.1644562 0.00088749698 0.00082892878 0.00070014213 0.00113342 -8.1644562 0 950500 -8.1644562 -8.1644562 -3.0716938e-05 -2.7040557e-05 -3.4433021e-05 -3.0677236e-05 -8.1644562 0 950548 -8.1644562 -8.1644562 7.5704215e-07 3.3767392e-06 2.7923004e-06 -3.8979132e-06 -8.1644562 0 Loop time of 15.3633 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1639274121 -8.16445618092 -8.16445618092 Force two-norm initial, final = 0.077314 1.96376e-08 Force max component initial, final = 0.075707 1.05014e-08 Final line search alpha, max atom move = 1 1.05014e-08 Iterations, force evaluations = 958 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 94.50 Neigh | 0.22781 | 0.22781 | 0.22781 | 0.0 | 1.48 Comm | 0.27303 | 0.27303 | 0.27303 | 0.0 | 1.78 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 0.01 Other | | 0.342 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 950548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950548 -8.1695859 -8.1695859 -10.215344 0.49660572 -0.11995748 -31.022681 -8.1695859 0 950600 -8.1702123 -8.1702123 0.46090062 0.010513515 0.14146296 1.2307254 -8.1702123 0 950700 -8.1702432 -8.1702432 -0.024230132 -0.048752406 0.013559743 -0.037497733 -8.1702432 0 950800 -8.1702435 -8.1702435 -0.10596953 -0.14956499 -0.13275481 -0.035588793 -8.1702435 0 950900 -8.1702436 -8.1702436 2.9020123e-05 -6.2747147e-05 -4.8740725e-05 0.00019854824 -8.1702436 0 951000 -8.1702436 -8.1702436 -7.5535404e-06 4.3160367e-05 4.8576599e-05 -0.00011439759 -8.1702436 0 951041 -8.1702436 -8.1702436 0.00012213372 -2.8819175e-05 0.00028212083 0.0001130995 -8.1702436 0 Loop time of 7.94484 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16958592397 -8.17024358148 -8.17024358148 Force two-norm initial, final = 0.0853207 8.42596e-07 Force max component initial, final = 0.083533 7.59262e-07 Final line search alpha, max atom move = 1 7.59262e-07 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4519 | 7.4519 | 7.4519 | 0.0 | 93.80 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 1.30 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 1.99 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.2298 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 951041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951041 -8.1759055 -8.1759055 -11.084429 -0.2090792 0.14110442 -33.185312 -8.1759055 0 951100 -8.1766239 -8.1766239 1.2808826 0.36584001 0.94917855 2.5276292 -8.1766239 0 951200 -8.1766666 -8.1766666 -1.5208298 -1.3189208 -2.8440968 -0.39947188 -8.1766666 0 951300 -8.1766725 -8.1766725 -0.054072833 -0.058335433 0.035381479 -0.13926454 -8.1766725 0 951400 -8.1766728 -8.1766728 0.0083091817 0.034989184 0.041345305 -0.051406944 -8.1766728 0 951500 -8.1766728 -8.1766728 0.065864556 0.064486221 0.042534748 0.090572701 -8.1766728 0 951600 -8.1766728 -8.1766728 0.010822543 0.018820457 0.003981074 0.0096660976 -8.1766728 0 951700 -8.1766728 -8.1766728 0.0006399362 -0.00070835547 0.0021659755 0.0004621886 -8.1766728 0 951800 -8.1766728 -8.1766728 0.00018305789 0.00038393412 0.00020341155 -3.8171997e-05 -8.1766728 0 951859 -8.1766728 -8.1766728 -1.4386094e-05 1.2239513e-05 -3.3021389e-05 -2.2376405e-05 -8.1766728 0 Loop time of 13.1429 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17590552753 -8.17667283111 -8.17667283111 Force two-norm initial, final = 0.0912669 2.87289e-07 Force max component initial, final = 0.0893046 8.88155e-08 Final line search alpha, max atom move = 1 8.88155e-08 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.409 | 12.409 | 12.409 | 0.0 | 94.41 Neigh | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.83 Comm | 0.14942 | 0.14942 | 0.14942 | 0.0 | 1.14 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.01 Other | | 0.474 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 29 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 : 951859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951859 -8.1826673 -8.1826673 -11.578392 -1.3152501 0.60772752 -34.027653 -8.1826673 0 951900 -8.1834309 -8.1834309 -0.50753521 -0.63220614 -0.25124147 -0.63915803 -8.1834309 0 952000 -8.1834868 -8.1834868 0.24931177 0.1765945 0.67815907 -0.10681827 -8.1834868 0 952100 -8.1834879 -8.1834879 0.11049085 0.05803554 0.19181037 0.081626639 -8.1834879 0 952200 -8.1834879 -8.1834879 -0.00077151826 -0.00045203062 -0.0010396439 -0.0008228803 -8.1834879 0 952254 -8.1834879 -8.1834879 -1.1182327e-06 -7.9955395e-06 -2.2693973e-05 2.7334814e-05 -8.1834879 0 Loop time of 6.34776 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18266727205 -8.18348787929 -8.18348787929 Force two-norm initial, final = 0.093675 3.57548e-07 Force max component initial, final = 0.0915161 7.35211e-08 Final line search alpha, max atom move = 0.5 3.67606e-08 Iterations, force evaluations = 395 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9599 | 5.9599 | 5.9599 | 0.0 | 93.89 Neigh | 0.1345 | 0.1345 | 0.1345 | 0.0 | 2.12 Comm | 0.052652 | 0.052652 | 0.052652 | 0.0 | 0.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.1997 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 952254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952254 -8.1894426 -8.1894426 -11.313174 -2.6189681 1.3802102 -32.700763 -8.1894426 0 952300 -8.1901766 -8.1901766 -0.45752091 -0.50614973 -0.77242142 -0.093991575 -8.1901766 0 952400 -8.1902087 -8.1902087 -0.022688803 -0.061029687 0.096085742 -0.10312246 -8.1902087 0 952500 -8.1902089 -8.1902089 0.0028168821 0.020814099 -0.00068597556 -0.011677477 -8.1902089 0 952600 -8.190209 -8.190209 0.035905572 0.012363005 0.048479417 0.046874293 -8.190209 0 952700 -8.1902091 -8.1902091 -0.002791456 0.0082343885 0.025909989 -0.042518746 -8.1902091 0 952800 -8.1902091 -8.1902091 0.00095273278 -0.0011197315 -0.0013133757 0.0052913055 -8.1902091 0 952900 -8.1902091 -8.1902091 -9.1195399e-05 -0.00013704043 3.5941972e-05 -0.00017248774 -8.1902091 0 952938 -8.1902091 -8.1902091 2.4246139e-05 -2.0537976e-05 5.9239712e-05 3.4036682e-05 -8.1902091 0 Loop time of 11.0543 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 = -8.18944258592 -8.19020906747 -8.19020906747 Force two-norm initial, final = 0.0903138 2.38841e-07 Force max component initial, final = 0.0878944 1.5914e-07 Final line search alpha, max atom move = 1 1.5914e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.266 | 10.266 | 10.266 | 0.0 | 92.87 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 1.27 Comm | 0.26793 | 0.26793 | 0.26793 | 0.0 | 2.42 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.20 Other | | 0.3583 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 952938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952938 -8.1955309 -8.1955309 -9.9585638 -4.1375457 2.5479603 -28.286106 -8.1955309 0 953000 -8.1960845 -8.1960845 -1.5132106 -0.49165047 -3.9757737 -0.072207633 -8.1960845 0 953100 -8.196105 -8.196105 -0.035655156 0.0073331674 -0.016516653 -0.097781982 -8.196105 0 953200 -8.1961052 -8.1961052 0.021636235 -0.011149718 -0.012110216 0.088168638 -8.1961052 0 953300 -8.1961052 -8.1961052 -0.0037021112 -0.0018784452 -0.0019272473 -0.0073006412 -8.1961052 0 953400 -8.1961052 -8.1961052 5.0402868e-05 7.1963798e-05 8.0444287e-05 -1.1994821e-06 -8.1961052 0 953500 -8.1961052 -8.1961052 6.0603363e-06 1.0405776e-06 1.1275362e-06 1.6012895e-05 -8.1961052 0 953600 -8.1961052 -8.1961052 -1.5371529e-08 -3.6403947e-08 -4.4304404e-08 3.4593764e-08 -8.1961052 0 953605 -8.1961052 -8.1961052 -9.1728678e-10 3.163177e-08 4.3433781e-08 -7.7817412e-08 -8.1961052 0 Loop time of 10.745 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19553094858 -8.1961051851 -8.1961051851 Force two-norm initial, final = 0.0789261 2.54436e-10 Force max component initial, final = 0.075986 2.09066e-10 Final line search alpha, max atom move = 1 2.09066e-10 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 93.74 Neigh | 0.096436 | 0.096436 | 0.096436 | 0.0 | 0.90 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 1.19 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.20 Other | | 0.426 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 953605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953605 -8.2000314 -8.2000314 -7.2428941 -5.6111179 4.1028366 -20.220401 -8.2000314 0 953700 -8.2003122 -8.2003122 -0.78607889 0.44157563 -1.2955348 -1.5042775 -8.2003122 0 953800 -8.2003192 -8.2003192 0.1911292 -0.26107104 0.40238743 0.43207122 -8.2003192 0 953900 -8.2003206 -8.2003206 0.035644653 -0.15550391 0.39079172 -0.12835385 -8.2003206 0 954000 -8.2003219 -8.2003219 0.0065076205 0.0043411305 0.022140341 -0.0069586095 -8.2003219 0 954100 -8.2003219 -8.2003219 0.0010870809 0.0041742807 0.0051841701 -0.0060972081 -8.2003219 0 954200 -8.2003219 -8.2003219 0.00026274134 0.0018056807 0.0020060608 -0.0030235175 -8.2003219 0 954300 -8.2003219 -8.2003219 -2.7156949e-05 0.00021726793 0.00021056182 -0.0005093006 -8.2003219 0 954337 -8.2003219 -8.2003219 3.7631478e-06 -1.2484814e-05 1.9770011e-05 4.0042466e-06 -8.2003219 0 Loop time of 11.6955 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20003144978 -8.200321878 -8.200321878 Force two-norm initial, final = 0.0587101 1.27319e-07 Force max component initial, final = 0.0542938 5.30611e-08 Final line search alpha, max atom move = 0.5 2.65306e-08 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 93.11 Neigh | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.96 Comm | 0.22316 | 0.22316 | 0.22316 | 0.0 | 1.91 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Other | | 0.4679 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954337 -8.2021774 -8.2021774 -3.4276074 -6.7896211 5.7869588 -9.28016 -8.2021774 0 954400 -8.202235 -8.202235 0.37898179 0.9404134 -0.083180812 0.27971279 -8.202235 0 954500 -8.2022391 -8.2022391 -0.085481763 0.018470821 -0.13968576 -0.13523035 -8.2022391 0 954600 -8.2022394 -8.2022394 -0.0041311759 0.0078806292 0.00077680835 -0.021050965 -8.2022394 0 954700 -8.2022394 -8.2022394 0.0040620038 0.016189644 0.011660061 -0.015663693 -8.2022394 0 954800 -8.2022394 -8.2022394 -0.018673731 -0.014487612 -0.014914685 -0.026618895 -8.2022394 0 954900 -8.2022394 -8.2022394 -0.00099046844 -0.0010543475 -0.0022380914 0.00032103364 -8.2022394 0 955000 -8.2022394 -8.2022394 0.0018385337 0.00093142601 -0.0020690172 0.0066531923 -8.2022394 0 955100 -8.2022394 -8.2022394 0.0020979011 0.0018767209 0.0017559146 0.0026610678 -8.2022394 0 955200 -8.2022394 -8.2022394 0.00014926551 -0.00017559885 -0.00017754998 0.00080094537 -8.2022394 0 955293 -8.2022394 -8.2022394 -1.4580829e-05 -3.1761442e-05 -3.4275512e-05 2.2294467e-05 -8.2022394 0 Loop time of 15.2775 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20217743829 -8.20223938797 -8.20223938797 Force two-norm initial, final = 0.0350227 1.39928e-07 Force max component initial, final = 0.0249104 9.19742e-08 Final line search alpha, max atom move = 1 9.19742e-08 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.427 | 14.427 | 14.427 | 0.0 | 94.44 Neigh | 0.0053649 | 0.0053649 | 0.0053649 | 0.0 | 0.04 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.98 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.022495 | 0.022495 | 0.022495 | 0.0 | 0.15 Other | | 0.6727 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 955293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955293 -8.2018286 -8.2018286 0.65847031 -7.3587402 7.116671 2.2174801 -8.2018286 0 955300 -8.201835 -8.201835 0.019506176 0.053355081 -0.10871959 0.11388304 -8.201835 0 955400 -8.201836 -8.201836 0.00094235285 0.010665771 -0.004680124 -0.0031585884 -8.201836 0 955500 -8.201836 -8.201836 -0.0014099514 -0.0048550137 0.0006511167 -2.5957081e-05 -8.201836 0 955600 -8.201836 -8.201836 0.0031326442 0.0064183838 0.00096133481 0.0020182139 -8.201836 0 955700 -8.201836 -8.201836 -0.0018749925 0.00056629936 -0.0031320108 -0.003059266 -8.201836 0 955800 -8.201836 -8.201836 -0.0009972555 -0.00015074719 -0.0012125847 -0.0016284346 -8.201836 0 955900 -8.201836 -8.201836 -0.00020473221 -5.1698943e-05 -0.00053048566 -3.2012028e-05 -8.201836 0 955999 -8.201836 -8.201836 -1.5768143e-07 5.6823026e-06 3.4108441e-06 -9.566191e-06 -8.201836 0 Loop time of 11.2054 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20182862706 -8.20183598605 -8.20183598605 Force two-norm initial, final = 0.0281446 3.25713e-07 Force max component initial, final = 0.01975 6.47606e-08 Final line search alpha, max atom move = 0.5 3.23803e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29492 | 0.29492 | 0.29492 | 0.0 | 2.63 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 0.5106 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 955999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955999 -8.1995839 -8.1995839 3.9834145 -7.252442 7.766941 11.435744 -8.1995839 0 956000 -8.1995914 -8.1995914 -3.5835573 -4.961359 -2.0293236 -3.7599892 -8.1995914 0 956100 -8.1996695 -8.1996695 -0.012737984 -0.067499611 0.050732087 -0.021446426 -8.1996695 0 956200 -8.1996703 -8.1996703 0.012238624 0.0060284568 0.023660918 0.0070264968 -8.1996703 0 956300 -8.1996703 -8.1996703 -0.0011878499 -0.00032309384 0.003158633 -0.0063990888 -8.1996703 0 956400 -8.1996703 -8.1996703 8.9447155e-05 0.0001535999 0.00013476974 -2.0028181e-05 -8.1996703 0 956457 -8.1996703 -8.1996703 0.00033883262 0.00047659424 -0.00010803646 0.00064794007 -8.1996703 0 Loop time of 7.28773 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 = -8.19958391332 -8.19967031512 -8.19967031512 Force two-norm initial, final = 0.0424863 2.18362e-06 Force max component initial, final = 0.030693 1.73895e-06 Final line search alpha, max atom move = 1 1.73895e-06 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6972 | 6.6972 | 6.6972 | 0.0 | 91.90 Neigh | 0.0039573 | 0.0039573 | 0.0039573 | 0.0 | 0.05 Comm | 0.16774 | 0.16774 | 0.16774 | 0.0 | 2.30 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.01 Other | | 0.4177 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 956457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956457 -8.1963577 -8.1963577 6.0549354 -6.4566047 7.6452556 16.976155 -8.1963577 0 956500 -8.1965253 -8.1965253 -0.12148694 -1.2712708 0.43802313 0.46878684 -8.1965253 0 956600 -8.1965316 -8.1965316 -0.42468971 -0.40899724 -0.31133576 -0.55373612 -8.1965316 0 956700 -8.196534 -8.196534 0.078394339 0.40713369 -0.12462734 -0.047323326 -8.196534 0 956800 -8.1965349 -8.1965349 -0.039523218 -0.17567812 0.047591303 0.0095171644 -8.1965349 0 956900 -8.1965355 -8.1965355 0.006809457 0.024939538 -0.0094345791 0.0049234115 -8.1965355 0 957000 -8.1965355 -8.1965355 0.00087265717 0.00041120137 0.0019261512 0.00028061891 -8.1965355 0 957100 -8.1965355 -8.1965355 0.00074888418 0.0012830387 0.00020991469 0.00075369915 -8.1965355 0 957159 -8.1965355 -8.1965355 -2.5617732e-05 -1.2998771e-05 -4.0945082e-05 -2.2909344e-05 -8.1965355 0 Loop time of 11.1498 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1963577179 -8.19653548046 -8.19653548046 Force two-norm initial, final = 0.0539047 2.09235e-07 Force max component initial, final = 0.0455702 1.09922e-07 Final line search alpha, max atom move = 1 1.09922e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.276 | 10.276 | 10.276 | 0.0 | 92.16 Neigh | 0.024434 | 0.024434 | 0.024434 | 0.0 | 0.22 Comm | 0.20465 | 0.20465 | 0.20465 | 0.0 | 1.84 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.16 Other | | 0.6265 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 957159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957159 -8.1929151 -8.1929151 6.7533776 -5.4459693 6.9109827 18.795119 -8.1929151 0 957200 -8.1931031 -8.1931031 -0.0621127 0.68677808 -0.21521537 -0.65790082 -8.1931031 0 957300 -8.1931215 -8.1931215 -0.10461717 0.17696805 -0.73712444 0.24630488 -8.1931215 0 957400 -8.1931259 -8.1931259 0.15936772 -0.061591572 0.15923905 0.38045568 -8.1931259 0 957500 -8.1931265 -8.1931265 0.070619924 0.069442157 0.11686249 0.025555129 -8.1931265 0 957600 -8.1931267 -8.1931267 -0.036690783 -0.053970489 -0.056253868 0.00015200856 -8.1931267 0 957700 -8.1931267 -8.1931267 0.00095189942 -0.0072593158 -0.0036188433 0.013733857 -8.1931267 0 957800 -8.1931267 -8.1931267 0.015778034 0.0064771124 0.0071774615 0.033679527 -8.1931267 0 957900 -8.1931267 -8.1931267 0.0012613517 0.0026624779 -0.0036229489 0.0047445259 -8.1931267 0 957992 -8.1931267 -8.1931267 -0.0012284347 -0.00092224932 -0.0014829244 -0.0012801305 -8.1931267 0 Loop time of 13.2716 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19291505174 -8.19312668124 -8.19312668124 Force two-norm initial, final = 0.0568717 5.95761e-06 Force max component initial, final = 0.0504647 3.98232e-06 Final line search alpha, max atom move = 1 3.98232e-06 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.247 | 12.247 | 12.247 | 0.0 | 92.28 Neigh | 0.025824 | 0.025824 | 0.025824 | 0.0 | 0.19 Comm | 0.30871 | 0.30871 | 0.30871 | 0.0 | 2.33 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.022206 | 0.022206 | 0.022206 | 0.0 | 0.17 Other | | 0.6678 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 957992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957992 -8.1897328 -8.1897328 6.3627814 -4.4660678 5.7878873 17.766525 -8.1897328 0 958000 -8.1898606 -8.1898606 -0.77225416 -0.24826987 -1.198348 -0.87014462 -8.1898606 0 958100 -8.1899206 -8.1899206 0.0039336814 0.061159285 -0.021821465 -0.027536776 -8.1899206 0 958200 -8.1899206 -8.1899206 0.00080865421 -0.020978292 0.0199676 0.0034366543 -8.1899206 0 958300 -8.1899206 -8.1899206 0.0039283342 0.021911912 0.0067676577 -0.016894567 -8.1899206 0 958400 -8.1899206 -8.1899206 -0.036279884 -0.036410361 -0.04891794 -0.02351135 -8.1899206 0 958500 -8.1899207 -8.1899207 0.022202018 0.0294725 0.022281951 0.014851601 -8.1899207 0 958600 -8.1899207 -8.1899207 -0.00062151106 -0.0019485514 -0.00053404802 0.00061806627 -8.1899207 0 958700 -8.1899207 -8.1899207 -0.00063663208 -0.00058500987 -0.00082508679 -0.00049979956 -8.1899207 0 958763 -8.1899207 -8.1899207 -1.1316141e-05 2.5458383e-05 -1.9232288e-05 -4.0174516e-05 -8.1899207 0 Loop time of 12.3256 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 = -8.18973283454 -8.18992065167 -8.18992065167 Force two-norm initial, final = 0.0526984 1.67791e-07 Force max component initial, final = 0.0477157 1.07892e-07 Final line search alpha, max atom move = 1 1.07892e-07 Iterations, force evaluations = 771 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 92.65 Neigh | 0.066455 | 0.066455 | 0.066455 | 0.0 | 0.54 Comm | 0.22089 | 0.22089 | 0.22089 | 0.0 | 1.79 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 0.6171 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 958763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958763 -8.1870628 -8.1870628 5.4081395 -3.476233 4.5488579 15.151794 -8.1870628 0 958800 -8.1871918 -8.1871918 -0.19261894 -0.74850279 1.2897985 -1.1191525 -8.1871918 0 958900 -8.1871985 -8.1871985 -0.02026463 0.0056377291 -0.058480527 -0.0079510906 -8.1871985 0 959000 -8.1871988 -8.1871988 -0.017850657 0.053876815 -0.081277576 -0.02615121 -8.1871988 0 959100 -8.187199 -8.187199 0.0040777126 -0.027056749 0.045560156 -0.0062702693 -8.187199 0 959200 -8.1871992 -8.1871992 0.0048046755 0.0028045183 0.0058879124 0.0057215958 -8.1871992 0 959298 -8.1871992 -8.1871992 -0.00055655995 -0.00047816924 -0.00050745741 -0.00068405319 -8.1871992 0 Loop time of 8.58098 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 = -8.18706276388 -8.1871991725 -8.1871991725 Force two-norm initial, final = 0.0444476 2.88087e-06 Force max component initial, final = 0.0407037 1.83758e-06 Final line search alpha, max atom move = 1 1.83758e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0598 | 8.0598 | 8.0598 | 0.0 | 93.93 Neigh | 0.051842 | 0.051842 | 0.051842 | 0.0 | 0.60 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 1.81 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.3128 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 959298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959298 -8.185037 -8.185037 4.1448072 -2.4950144 3.3223844 11.607052 -8.185037 0 959300 -8.1850418 -8.1850418 -0.14395172 0.80296366 0.37291979 -1.6077386 -8.1850418 0 959400 -8.1851164 -8.1851164 -0.19452774 -0.24492544 -0.20448499 -0.13417279 -8.1851164 0 959500 -8.1851171 -8.1851171 -0.016469216 0.011679976 -0.12701344 0.065925815 -8.1851171 0 959600 -8.1851174 -8.1851174 0.0089810611 0.042178866 0.015914726 -0.031150408 -8.1851174 0 959700 -8.1851176 -8.1851176 -0.00093590414 -0.043141161 -0.062779862 0.10311331 -8.1851176 0 959775 -8.1851176 -8.1851176 0.00071426072 0.00075649858 0.00063556581 0.00075071778 -8.1851176 0 Loop time of 7.64574 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18503702456 -8.18511759641 -8.18511759641 Force two-norm initial, final = 0.0338389 3.53263e-06 Force max component initial, final = 0.0311881 2.03316e-06 Final line search alpha, max atom move = 1 2.03316e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2474 | 7.2474 | 7.2474 | 0.0 | 94.79 Neigh | 0.028547 | 0.028547 | 0.028547 | 0.0 | 0.37 Comm | 0.058725 | 0.058725 | 0.058725 | 0.0 | 0.77 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.01 Other | | 0.3098 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959775 -8.1837186 -8.1837186 2.7226377 -1.566202 2.1273181 7.6067968 -8.1837186 0 959800 -8.1837499 -8.1837499 0.56594423 0.44304211 0.16562254 1.089168 -8.1837499 0 959900 -8.1837535 -8.1837535 -0.043780202 -0.016433147 -0.018612356 -0.096295102 -8.1837535 0 960000 -8.1837537 -8.1837537 0.012033333 0.0013170623 0.018121337 0.0166616 -8.1837537 0 960100 -8.1837537 -8.1837537 -0.013718809 0.0019169824 -0.030228533 -0.012844876 -8.1837537 0 960200 -8.1837537 -8.1837537 7.4457559e-05 -0.00056692936 0.00032135204 0.00046895 -8.1837537 0 960295 -8.1837537 -8.1837537 -0.00030713385 -0.0003095008 -0.0002483603 -0.00036354046 -8.1837537 0 Loop time of 8.30687 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 = -8.18371862256 -8.18375368497 -8.18375368497 Force two-norm initial, final = 0.0221066 1.44848e-06 Force max component initial, final = 0.0204431 9.76993e-07 Final line search alpha, max atom move = 1 9.76993e-07 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5962 | 7.5962 | 7.5962 | 0.0 | 91.44 Neigh | 0.04098 | 0.04098 | 0.04098 | 0.0 | 0.49 Comm | 0.1579 | 0.1579 | 0.1579 | 0.0 | 1.90 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.5106 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 960295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960295 -8.1831351 -8.1831351 1.2408266 -0.68672741 0.97510374 3.4341034 -8.1831351 0 960300 -8.1831397 -8.1831397 -2.2837587 -2.1644562 -0.54980689 -4.137013 -8.1831397 0 960400 -8.1831424 -8.1831424 0.016163032 0.04942575 -0.0077138223 0.0067771672 -8.1831424 0 960500 -8.1831425 -8.1831425 0.0016335155 0.0026443728 0.001172512 0.0010836618 -8.1831425 0 960600 -8.1831425 -8.1831425 0.00021770472 -0.00019080983 0.00063126761 0.00021265638 -8.1831425 0 960662 -8.1831425 -8.1831425 -4.315161e-06 -1.3004847e-05 -2.3015357e-05 2.3074722e-05 -8.1831425 0 Loop time of 5.84593 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18313514334 -8.18314245899 -8.18314245899 Force two-norm initial, final = 0.00998317 4.17017e-07 Force max component initial, final = 0.00923016 9.65799e-08 Final line search alpha, max atom move = 0.5 4.82899e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4374 | 5.4374 | 5.4374 | 0.0 | 93.01 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 0.40 Comm | 0.074638 | 0.074638 | 0.074638 | 0.0 | 1.28 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.01 Other | | 0.3098 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 960662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960662 -8.1832961 -8.1832961 -0.29028755 0.14027633 -0.22689986 -0.78423912 -8.1832961 0 960700 -8.1832964 -8.1832964 -0.010334477 0.00029606441 -0.023822558 -0.0074769361 -8.1832964 0 960800 -8.1832964 -8.1832964 0.010461001 -0.0039121802 0.018019188 0.017275995 -8.1832964 0 960900 -8.1832964 -8.1832964 -0.00079001042 0.0048497649 -0.0057927354 -0.0014270607 -8.1832964 0 961000 -8.1832964 -8.1832964 -0.0016402856 -0.0024203969 -0.0025203646 1.990477e-05 -8.1832964 0 961100 -8.1832964 -8.1832964 -0.00038751528 0.0029398175 -0.0029636641 -0.0011386992 -8.1832964 0 961200 -8.1832964 -8.1832964 -0.00062002815 -0.00015323666 -0.0012531903 -0.0004536575 -8.1832964 0 961300 -8.1832964 -8.1832964 0.00016302095 3.917543e-05 5.0236217e-05 0.00039965121 -8.1832964 0 961303 -8.1832964 -8.1832964 0.0001099635 0.00015977279 0.00014654401 2.3573701e-05 -8.1832964 0 Loop time of 10.1241 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.183296084 -8.18329641905 -8.18329641905 Force two-norm initial, final = 0.00226519 5.92472e-07 Force max component initial, final = 0.00210799 4.29453e-07 Final line search alpha, max atom move = 1 4.29453e-07 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4905 | 9.4905 | 9.4905 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14163 | 0.14163 | 0.14163 | 0.0 | 1.40 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.01 Other | | 0.4902 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 961303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961303 -8.1841985 -8.1841985 -1.7528214 0.95290677 -1.3530202 -4.8583509 -8.1841985 0 961400 -8.1842127 -8.1842127 -0.17567321 -0.24354855 -0.18977525 -0.093695839 -8.1842127 0 961500 -8.184213 -8.184213 -0.014017724 -0.047835877 -0.025839488 0.031622193 -8.184213 0 961600 -8.184213 -8.184213 0.0037582629 -0.0053670477 0.0035825888 0.013059248 -8.184213 0 961700 -8.184213 -8.184213 -0.00048625888 -0.0026296456 -4.4255996e-05 0.0012151249 -8.184213 0 961783 -8.184213 -8.184213 4.5218779e-05 7.0033281e-05 0.0001162046 -5.0581544e-05 -8.184213 0 Loop time of 7.60321 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18419849475 -8.1842129972 -8.1842129972 Force two-norm initial, final = 0.014077 4.9386e-07 Force max component initial, final = 0.0130588 3.12325e-07 Final line search alpha, max atom move = 0.5 1.56163e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9833 | 6.9833 | 6.9833 | 0.0 | 91.85 Neigh | 0.0026312 | 0.0026312 | 0.0026312 | 0.0 | 0.03 Comm | 0.23751 | 0.23751 | 0.23751 | 0.0 | 3.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.3786 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 961783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961783 -8.1858262 -8.1858262 -3.1423656 1.7209112 -2.4158607 -8.7321473 -8.1858262 0 961800 -8.1858674 -8.1858674 -1.0826356 -1.1214314 -0.80604714 -1.3204282 -8.1858674 0 961900 -8.1858741 -8.1858741 0.040678531 0.026399661 0.075426308 0.020209624 -8.1858741 0 962000 -8.1858741 -8.1858741 0.0051924316 0.0062427256 6.6797484e-05 0.0092677716 -8.1858741 0 962100 -8.1858741 -8.1858741 0.00088617196 -0.00040743158 0.0014625332 0.0016034143 -8.1858741 0 962200 -8.1858741 -8.1858741 -0.00049855538 -0.00047964567 -0.00050352109 -0.00051249939 -8.1858741 0 962224 -8.1858741 -8.1858741 0.00036834207 0.00056149431 0.00016799844 0.00037553347 -8.1858741 0 Loop time of 6.96943 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 = -8.1858262363 -8.18587412124 -8.18587412124 Force two-norm initial, final = 0.025298 1.93798e-06 Force max component initial, final = 0.0234693 1.50886e-06 Final line search alpha, max atom move = 1 1.50886e-06 Iterations, force evaluations = 441 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2606 | 6.2606 | 6.2606 | 0.0 | 89.83 Neigh | 0.025868 | 0.025868 | 0.025868 | 0.0 | 0.37 Comm | 0.098339 | 0.098339 | 0.098339 | 0.0 | 1.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.5835 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 962224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962224 -8.1881348 -8.1881348 -4.4086501 2.4787024 -3.4679976 -12.236655 -8.1881348 0 962300 -8.1882298 -8.1882298 -0.20826826 0.10905889 0.24337211 -0.97723578 -8.1882298 0 962400 -8.1882307 -8.1882307 0.02260637 0.026068475 0.0070077454 0.03474289 -8.1882307 0 962500 -8.1882307 -8.1882307 -0.011478326 -0.031540298 -0.0047504182 0.0018557396 -8.1882307 0 962600 -8.1882307 -8.1882307 -0.0082289123 -0.024920695 -0.013622639 0.013856597 -8.1882307 0 962700 -8.1882307 -8.1882307 0.00057134524 0.0010100906 0.00072024373 -1.6298616e-05 -8.1882307 0 962712 -8.1882307 -8.1882307 -0.00062200245 -0.0010316285 -0.00092247337 8.8094532e-05 -8.1882307 0 Loop time of 7.80817 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18813484544 -8.18823071026 -8.18823071026 Force two-norm initial, final = 0.0355428 4.12783e-06 Force max component initial, final = 0.0328837 2.77161e-06 Final line search alpha, max atom move = 1 2.77161e-06 Iterations, force evaluations = 488 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3741 | 7.3741 | 7.3741 | 0.0 | 94.44 Neigh | 0.049141 | 0.049141 | 0.049141 | 0.0 | 0.63 Comm | 0.096404 | 0.096404 | 0.096404 | 0.0 | 1.23 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.01 Other | | 0.2873 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962712 -8.1910358 -8.1910358 -5.4022939 3.3283845 -4.5054963 -15.02977 -8.1910358 0 962800 -8.1911832 -8.1911832 -0.019834786 -0.117067 -0.025415879 0.082978525 -8.1911832 0 962900 -8.1911839 -8.1911839 -0.00017982927 0.008052386 -0.00067835321 -0.0079135206 -8.1911839 0 963000 -8.1911839 -8.1911839 0.00053211715 0.00014503943 0.0023216359 -0.0008703239 -8.1911839 0 963070 -8.1911839 -8.1911839 -1.0202853e-07 2.0205954e-06 -9.993293e-07 -1.3273517e-06 -8.1911839 0 Loop time of 5.72459 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19103582763 -8.1911839424 -8.1911839424 Force two-norm initial, final = 0.0439902 1.10747e-07 Force max component initial, final = 0.0403816 2.12403e-08 Final line search alpha, max atom move = 0.5 1.06201e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3957 | 5.3957 | 5.3957 | 0.0 | 94.25 Neigh | 0.029543 | 0.029543 | 0.029543 | 0.0 | 0.52 Comm | 0.030116 | 0.030116 | 0.030116 | 0.0 | 0.53 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.01 Other | | 0.2683 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 13 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 : 963070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963070 -8.1943539 -8.1943539 -6.0611673 4.1643855 -5.5454798 -16.802408 -8.1943539 0 963100 -8.1945302 -8.1945302 -0.21792507 1.5242717 -3.1113089 0.93326203 -8.1945302 0 963200 -8.1945429 -8.1945429 0.051661408 0.043378027 0.050184317 0.06142188 -8.1945429 0 963300 -8.1945431 -8.1945431 0.010091832 0.0094197945 0.0034399004 0.017415803 -8.1945431 0 963400 -8.1945432 -8.1945432 0.0095664419 -0.038733614 -0.0015528078 0.068985748 -8.1945432 0 963500 -8.1945432 -8.1945432 -0.00018362006 -0.0016986806 -0.001633738 0.0027815584 -8.1945432 0 963549 -8.1945432 -8.1945432 -1.0085345e-06 3.7397295e-06 -1.7050777e-06 -5.0602553e-06 -8.1945432 0 Loop time of 7.64425 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19435393958 -8.19454316088 -8.19454316088 Force two-norm initial, final = 0.0498326 3.97117e-08 Force max component initial, final = 0.0451334 1.35932e-08 Final line search alpha, max atom move = 1 1.35932e-08 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0043 | 7.0043 | 7.0043 | 0.0 | 91.63 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 1.44 Comm | 0.09993 | 0.09993 | 0.09993 | 0.0 | 1.31 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.01 Other | | 0.4286 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 963549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963549 -8.1977689 -8.1977689 -6.0679409 5.1083452 -6.4261354 -16.886032 -8.1977689 0 963600 -8.1979587 -8.1979587 0.24661609 0.16983876 -0.29566429 0.86567381 -8.1979587 0 963700 -8.1979634 -8.1979634 0.14830444 0.21606324 0.063251968 0.1655981 -8.1979634 0 963800 -8.1979636 -8.1979636 0.078197529 0.033920593 0.076683071 0.12398892 -8.1979636 0 963900 -8.1979637 -8.1979637 -0.0116314 -0.015200173 -0.012266656 -0.0074273705 -8.1979637 0 964000 -8.1979637 -8.1979637 -0.013278207 0.0014353388 -0.0045361651 -0.036733796 -8.1979637 0 964100 -8.1979637 -8.1979637 0.0019467533 0.003658214 0.0036475571 -0.0014655111 -8.1979637 0 964200 -8.1979637 -8.1979637 -0.00067995501 -0.00029060212 0.0005257332 -0.0022749961 -8.1979637 0 964300 -8.1979637 -8.1979637 0.00014861712 0.0015300161 0.0032947284 -0.0043788932 -8.1979637 0 964314 -8.1979637 -8.1979637 -0.00025089459 -0.00012288791 -0.00018135813 -0.00044843773 -8.1979637 0 Loop time of 12.1276 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 = -8.19776894853 -8.19796370334 -8.19796370334 Force two-norm initial, final = 0.0514238 1.95628e-06 Force max component initial, final = 0.0453459 1.20431e-06 Final line search alpha, max atom move = 1 1.20431e-06 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.372 | 11.372 | 11.372 | 0.0 | 93.77 Neigh | 0.090337 | 0.090337 | 0.090337 | 0.0 | 0.74 Comm | 0.068895 | 0.068895 | 0.068895 | 0.0 | 0.57 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.17 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.01 Other | | 0.5738 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964314 -8.2007437 -8.2007437 -5.1285007 6.0778153 -7.0591068 -14.40421 -8.2007437 0 964400 -8.2008837 -8.2008837 -0.2332247 -0.3753791 -0.11562055 -0.20867444 -8.2008837 0 964500 -8.2008879 -8.2008879 0.032605917 0.1507434 -0.06558006 0.012654407 -8.2008879 0 964600 -8.200888 -8.200888 0.0026002489 0.0098833987 -0.0012843101 -0.00079834184 -8.200888 0 964700 -8.200888 -8.200888 -2.2562943e-05 0.00022070727 -0.00024006483 -4.833127e-05 -8.200888 0 964800 -8.200888 -8.200888 -6.7549652e-05 -0.00018163466 0.0001958051 -0.00021681939 -8.200888 0 964900 -8.200888 -8.200888 8.4527191e-07 4.6943021e-06 -3.8503165e-07 -1.7734548e-06 -8.200888 0 964934 -8.200888 -8.200888 -4.8810228e-09 -5.8945041e-08 7.3678956e-08 -2.9376984e-08 -8.200888 0 Loop time of 9.83559 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 = -8.20074371146 -8.2008879735 -8.2008879735 Force two-norm initial, final = 0.0468683 3.00499e-10 Force max component initial, final = 0.0386711 1.97794e-10 Final line search alpha, max atom move = 1 1.97794e-10 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0015 | 9.0015 | 9.0015 | 0.0 | 91.52 Neigh | 0.047431 | 0.047431 | 0.047431 | 0.0 | 0.48 Comm | 0.18203 | 0.18203 | 0.18203 | 0.0 | 1.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.01 Other | | 0.6031 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 964934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964934 -8.2025093 -8.2025093 -2.9001919 6.9388126 -7.2531239 -8.3862642 -8.2025093 0 965000 -8.2025597 -8.2025597 -0.19718021 -0.54648889 -0.71045684 0.66540508 -8.2025597 0 965100 -8.2025609 -8.2025609 0.042181548 0.081516413 0.034156207 0.010872025 -8.2025609 0 965200 -8.2025609 -8.2025609 -0.0061357314 -0.017159162 -0.0025156266 0.001267594 -8.2025609 0 965300 -8.2025609 -8.2025609 9.7886044e-05 -0.00066285434 -0.00082732847 0.0017838409 -8.2025609 0 965400 -8.2025609 -8.2025609 0.0001054134 0.00012557341 0.00075617258 -0.00056550581 -8.2025609 0 965457 -8.2025609 -8.2025609 -2.1009151e-06 -8.0608549e-07 -4.3659878e-06 -1.1306719e-06 -8.2025609 0 Loop time of 8.25904 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 = -8.2025092756 -8.20256091893 -8.20256091893 Force two-norm initial, final = 0.0354787 1.5645e-08 Force max component initial, final = 0.0225098 1.17198e-08 Final line search alpha, max atom move = 1 1.17198e-08 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6628 | 7.6628 | 7.6628 | 0.0 | 92.78 Neigh | 0.044602 | 0.044602 | 0.044602 | 0.0 | 0.54 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 1.67 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.26 Other | | 0.3922 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 965457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965457 -8.2022125 -8.2022125 0.74424051 7.4353475 -6.8167972 1.6141713 -8.2022125 0 965500 -8.202218 -8.202218 0.030869881 0.012648586 0.032051493 0.047909565 -8.202218 0 965600 -8.2022181 -8.2022181 -0.0097696183 -0.0076919995 0.00042205545 -0.022038911 -8.2022181 0 965700 -8.2022181 -8.2022181 0.00021030334 -0.00045471547 -0.00027627615 0.0013619016 -8.2022181 0 965800 -8.2022181 -8.2022181 0.00018315601 0.00043248508 0.00042327195 -0.000306289 -8.2022181 0 965812 -8.2022181 -8.2022181 2.972643e-10 -3.759715e-06 3.3379501e-06 4.2265667e-07 -8.2022181 0 Loop time of 5.59901 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20221251603 -8.20221806739 -8.20221806739 Force two-norm initial, final = 0.027434 1.59716e-07 Force max component initial, final = 0.0199551 3.41155e-08 Final line search alpha, max atom move = 0.5 1.70578e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0206 | 5.0206 | 5.0206 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 1.98 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.01 Other | | 0.4669 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 965812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965812 -8.1993348 -8.1993348 5.3379707 7.2313787 -5.7459905 14.528524 -8.1993348 0 965900 -8.1994563 -8.1994563 -0.46758314 -0.24163258 -1.0065563 -0.15456057 -8.1994563 0 966000 -8.1994631 -8.1994631 -0.25895346 -0.1842674 -0.14518831 -0.44740469 -8.1994631 0 966100 -8.1994649 -8.1994649 -0.17781408 -0.027474497 -0.21243743 -0.2935303 -8.1994649 0 966200 -8.1994661 -8.1994661 -0.035553982 0.055371337 -0.10391848 -0.0581148 -8.1994661 0 966300 -8.1994662 -8.1994662 -0.002171756 -0.0017948638 0.00059040827 -0.0053108126 -8.1994662 0 966400 -8.1994662 -8.1994662 -0.0046825662 -0.013678247 0.0020028053 -0.0023722572 -8.1994662 0 966468 -8.1994662 -8.1994662 -0.00094886959 -0.002216639 -0.00099092887 0.00036095909 -8.1994662 0 Loop time of 10.3997 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19933482021 -8.19946616019 -8.19946616019 Force two-norm initial, final = 0.047046 7.25414e-06 Force max component initial, final = 0.038993 5.94972e-06 Final line search alpha, max atom move = 1 5.94972e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8316 | 9.8316 | 9.8316 | 0.0 | 94.54 Neigh | 0.0026879 | 0.0026879 | 0.0026879 | 0.0 | 0.03 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 1.22 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.01 Other | | 0.4372 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 966468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966468 -8.1941203 -8.1941203 9.8977729 6.3599519 -4.1896713 27.523038 -8.1941203 0 966500 -8.1945237 -8.1945237 0.50159901 0.68974866 0.2230664 0.59198197 -8.1945237 0 966600 -8.1945569 -8.1945569 -0.12178622 -0.078268856 -0.044527753 -0.24256204 -8.1945569 0 966700 -8.1945573 -8.1945573 0.048058457 -0.0030823927 0.051356375 0.095901388 -8.1945573 0 966800 -8.1945573 -8.1945573 -0.0019979894 0.0082384963 -0.00098834458 -0.01324412 -8.1945573 0 966900 -8.1945573 -8.1945573 -0.0013038111 -0.0042536327 0.0016995792 -0.0013573797 -8.1945573 0 966923 -8.1945573 -8.1945573 5.0794645e-05 0.00067594727 -0.00043303288 -9.0530454e-05 -8.1945573 0 Loop time of 7.24644 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19412025116 -8.19455733123 -8.19455733123 Force two-norm initial, final = 0.0784531 2.24858e-06 Force max component initial, final = 0.0738837 1.81519e-06 Final line search alpha, max atom move = 1 1.81519e-06 Iterations, force evaluations = 455 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9383 | 6.9383 | 6.9383 | 0.0 | 95.75 Neigh | 0.04601 | 0.04601 | 0.04601 | 0.0 | 0.63 Comm | 0.095275 | 0.095275 | 0.095275 | 0.0 | 1.31 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.1657 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 966923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966923 -8.1874848 -8.1874848 13.175342 4.7996828 -2.6317109 37.358055 -8.1874848 0 967000 -8.1882244 -8.1882244 0.14208416 -0.18546968 0.12015231 0.49156983 -8.1882244 0 967100 -8.1882446 -8.1882446 0.17276321 0.2321042 0.13968899 0.14649644 -8.1882446 0 967200 -8.1882453 -8.1882453 -0.052308454 -0.11635686 -0.076785193 0.036216691 -8.1882453 0 967300 -8.1882457 -8.1882457 0.026263738 0.054316725 0.015145801 0.0093286869 -8.1882457 0 967400 -8.1882458 -8.1882458 0.012480172 -0.002367416 0.019401387 0.020406544 -8.1882458 0 967500 -8.1882458 -8.1882458 0.0033554813 0.019101194 -0.0040292152 -0.0050055353 -8.1882458 0 967600 -8.1882458 -8.1882458 0.0014886335 -0.0071025329 0.010136792 0.001431641 -8.1882458 0 967700 -8.1882458 -8.1882458 -0.00022024792 -0.00043352171 7.3815561e-05 -0.00030103761 -8.1882458 0 967711 -8.1882458 -8.1882458 6.4784496e-05 8.4585479e-05 6.1745479e-05 4.8022531e-05 -8.1882458 0 Loop time of 12.5806 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18748481827 -8.18824582014 -8.18824582014 Force two-norm initial, final = 0.103833 3.14979e-07 Force max component initial, final = 0.100322 2.27279e-07 Final line search alpha, max atom move = 1 2.27279e-07 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 89.05 Neigh | 0.16296 | 0.16296 | 0.16296 | 0.0 | 1.30 Comm | 0.34498 | 0.34498 | 0.34498 | 0.0 | 2.74 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.01 Other | | 0.8683 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 967711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967711 -8.1804321 -8.1804321 14.710824 2.9940079 -1.3928779 42.531343 -8.1804321 0 967800 -8.1813742 -8.1813742 -0.32576739 -0.47210903 -0.36010463 -0.14508851 -8.1813742 0 967900 -8.1813787 -8.1813787 0.15765405 0.17127278 0.28875184 0.012937527 -8.1813787 0 968000 -8.1813789 -8.1813789 0.010274109 0.010007838 0.011786247 0.0090282429 -8.1813789 0 968070 -8.1813789 -8.1813789 8.8874761e-05 -0.00046052936 0.0015683353 -0.0008411817 -8.1813789 0 Loop time of 5.7752 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18043211591 -8.18137888161 -8.18137888161 Force two-norm initial, final = 0.11733 5.63801e-06 Force max component initial, final = 0.114272 4.21611e-06 Final line search alpha, max atom move = 1 4.21611e-06 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3877 | 5.3877 | 5.3877 | 0.0 | 93.29 Neigh | 0.037873 | 0.037873 | 0.037873 | 0.0 | 0.66 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 2.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.01 Other | | 0.2198 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 968070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968070 -8.1736449 -8.1736449 14.71295 1.2749709 -0.55521304 43.419091 -8.1736449 0 968100 -8.1745487 -8.1745487 -3.9280648 -4.8117161 -0.98229829 -5.99018 -8.1745487 0 968200 -8.1746049 -8.1746049 -0.099876446 0.67539943 -0.73456376 -0.240465 -8.1746049 0 968300 -8.1746084 -8.1746084 -0.090197246 0.12746081 -0.40238995 0.0043373988 -8.1746084 0 968400 -8.1746091 -8.1746091 -0.15640482 -0.10194137 -0.2632553 -0.1040178 -8.1746091 0 968500 -8.1746095 -8.1746095 0.02044237 0.024595118 -0.0010148766 0.037746869 -8.1746095 0 968600 -8.1746096 -8.1746096 0.056148815 0.077456912 0.042193037 0.048796495 -8.1746096 0 968700 -8.1746096 -8.1746096 0.0024745726 0.0058483931 0.0018942339 -0.00031890939 -8.1746096 0 968776 -8.1746096 -8.1746096 -6.8086755e-08 1.2240842e-06 -1.8617651e-06 4.334207e-07 -8.1746096 0 Loop time of 11.2628 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17364488313 -8.17460960138 -8.17460960138 Force two-norm initial, final = 0.119473 1.57686e-07 Force max component initial, final = 0.116725 3.45073e-08 Final line search alpha, max atom move = 0.5 1.72537e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 93.97 Neigh | 0.074245 | 0.074245 | 0.074245 | 0.0 | 0.66 Comm | 0.20225 | 0.20225 | 0.20225 | 0.0 | 1.80 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.01 Other | | 0.4004 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 968776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968776 -8.1674718 -8.1674718 13.730228 -0.083001056 -0.056222007 41.329908 -8.1674718 0 968800 -8.1682596 -8.1682596 -2.0753523 -2.6002152 -4.1481363 0.52229448 -8.1682596 0 968900 -8.1683366 -8.1683366 0.079359009 0.7256244 -0.2158307 -0.27171667 -8.1683366 0 969000 -8.1683378 -8.1683378 0.017734764 -0.089058113 0.077509726 0.06475268 -8.1683378 0 969100 -8.1683379 -8.1683379 -0.0032457406 0.03760369 -0.01968427 -0.027656642 -8.1683379 0 969200 -8.1683379 -8.1683379 -0.0054069679 -0.0057867041 -0.012390274 0.0019560748 -8.1683379 0 969300 -8.1683379 -8.1683379 5.6525512e-07 -1.9470246e-05 2.5294288e-05 -4.1282758e-06 -8.1683379 0 969339 -8.1683379 -8.1683379 -9.7240173e-06 -6.5348807e-05 5.2320592e-05 -1.6143838e-05 -8.1683379 0 Loop time of 9.03525 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16747182914 -8.16833794129 -8.16833794129 Force two-norm initial, final = 0.113657 2.34592e-07 Force max component initial, final = 0.111177 1.75911e-07 Final line search alpha, max atom move = 1 1.75911e-07 Iterations, force evaluations = 563 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3449 | 8.3449 | 8.3449 | 0.0 | 92.36 Neigh | 0.094655 | 0.094655 | 0.094655 | 0.0 | 1.05 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 1.28 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.24 Other | | 0.4584 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 969339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969339 -8.1620451 -8.1620451 12.30849 -0.88711717 0.21264446 37.599943 -8.1620451 0 969400 -8.1627411 -8.1627411 -0.48940477 0.61381419 -3.7218413 1.6398128 -8.1627411 0 969500 -8.1627569 -8.1627569 -0.040061442 0.017780541 -0.10095906 -0.037005804 -8.1627569 0 969600 -8.1627586 -8.1627586 -0.24322129 -0.15498405 -0.37326623 -0.2014136 -8.1627586 0 969700 -8.1627598 -8.1627598 -0.071585517 -0.11963384 -0.41655048 0.32142777 -8.1627598 0 969800 -8.162761 -8.162761 0.11586874 0.088276192 0.12300159 0.13632844 -8.162761 0 969900 -8.1627615 -8.1627615 -0.12991735 0.014495718 -0.1486036 -0.25564418 -8.1627615 0 970000 -8.1627617 -8.1627617 -0.036646855 -0.069183215 -0.039779225 -0.00097812588 -8.1627617 0 970100 -8.1627618 -8.1627618 -0.01222023 0.010205124 -0.0069992944 -0.039866519 -8.1627618 0 970200 -8.1627618 -8.1627618 -0.015598696 -0.017608087 -0.0038729887 -0.025315013 -8.1627618 0 970300 -8.1627618 -8.1627618 -0.0023010649 -0.0025258301 -0.00203982 -0.0023375447 -8.1627618 0 970363 -8.1627618 -8.1627618 0.00029632277 0.00027235159 0.000879977 -0.00026336028 -8.1627618 0 Loop time of 16.3171 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 = -8.16204510456 -8.16276183772 -8.16276183772 Force two-norm initial, final = 0.103419 2.69314e-06 Force max component initial, final = 0.101204 2.36973e-06 Final line search alpha, max atom move = 1 2.36973e-06 Iterations, force evaluations = 1024 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.574 | 15.574 | 15.574 | 0.0 | 95.45 Neigh | 0.090859 | 0.090859 | 0.090859 | 0.0 | 0.56 Comm | 0.23827 | 0.23827 | 0.23827 | 0.0 | 1.46 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 0.01 Other | | 0.4112 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 970363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970363 -8.1638173 -8.1638173 -2.086032 -0.46877327 0.65343782 -6.4427607 -8.1638173 0 970400 -8.1638408 -8.1638408 -0.20986022 -0.43803101 -0.11266989 -0.078879774 -8.1638408 0 970500 -8.163842 -8.163842 0.15471866 0.32140271 -0.00082900019 0.14358229 -8.163842 0 970600 -8.1638423 -8.1638423 -0.034009263 -0.096972481 -0.02285768 0.017802374 -8.1638423 0 970700 -8.1638424 -8.1638424 0.0074148517 -0.035957288 0.029046468 0.029155375 -8.1638424 0 970800 -8.1638425 -8.1638425 0.038250452 0.045502068 0.053554978 0.01569431 -8.1638425 0 970900 -8.1638425 -8.1638425 0.017821754 0.022959393 0.022099518 0.0084063517 -8.1638425 0 971000 -8.1638425 -8.1638425 0.0053222472 0.0068986978 0.0061582475 0.0029097964 -8.1638425 0 971061 -8.1638425 -8.1638425 0.00065527332 0.00039216342 0.00028328231 0.0012903742 -8.1638425 0 Loop time of 11.0555 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16381725463 -8.16384248273 -8.16384248273 Force two-norm initial, final = 0.0178531 3.93007e-06 Force max component initial, final = 0.0173511 3.47513e-06 Final line search alpha, max atom move = 1 3.47513e-06 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 92.66 Neigh | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.01 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 1.67 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 0.6238 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 971061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971061 -8.158468 -8.158468 10.669632 -1.3789213 0.48363854 32.904179 -8.158468 0 971100 -8.1589922 -8.1589922 -0.58733755 -0.86751538 0.30047561 -1.1949729 -8.1589922 0 971200 -8.1590082 -8.1590082 -0.36458565 -0.36544183 -0.2722942 -0.45602093 -8.1590082 0 971300 -8.1590122 -8.1590122 -0.2130045 -0.077021942 -0.16450942 -0.39748215 -8.1590122 0 971400 -8.1590162 -8.1590162 -0.13054634 -0.12232745 -0.34390338 0.074591807 -8.1590162 0 971500 -8.1590215 -8.1590215 -0.073307412 -0.076648406 -0.037362651 -0.10591118 -8.1590215 0 971600 -8.1590217 -8.1590217 -0.093721477 -0.14580566 -0.07677763 -0.058581146 -8.1590217 0 971700 -8.1590217 -8.1590217 -0.010567072 -0.023444664 -0.011851286 0.0035947352 -8.1590217 0 971800 -8.1590218 -8.1590218 -0.003463432 -0.0030033011 -0.00035825153 -0.0070287434 -8.1590218 0 971900 -8.1590218 -8.1590218 -0.00051967681 0.00099294258 -0.0018449558 -0.00070701721 -8.1590218 0 972000 -8.1590218 -8.1590218 0.0007875894 0.00017756474 0.001414571 0.00077063249 -8.1590218 0 972089 -8.1590218 -8.1590218 -2.3177673e-05 3.7298811e-05 -0.00010174706 -5.0847754e-06 -8.1590218 0 Loop time of 16.3642 on 1 procs for 1028 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15846797946 -8.15902175167 -8.15902175167 Force two-norm initial, final = 0.0905575 4.26146e-07 Force max component initial, final = 0.0886048 2.7411e-07 Final line search alpha, max atom move = 1 2.7411e-07 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.908 | 14.908 | 14.908 | 0.0 | 91.10 Neigh | 0.073539 | 0.073539 | 0.073539 | 0.0 | 0.45 Comm | 0.27508 | 0.27508 | 0.27508 | 0.0 | 1.68 Output | 0.020745 | 0.020745 | 0.020745 | 0.0 | 0.13 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.14 Other | | 1.064 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 19 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 : 972089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972089 -8.1545461 -8.1545461 9.0538742 -1.5041549 0.49810811 28.16767 -8.1545461 0 972100 -8.154873 -8.154873 -0.059926202 1.7937115 -2.9959838 1.0224936 -8.154873 0 972200 -8.1549556 -8.1549556 0.0087722494 -0.0099716142 0.039317175 -0.0030288122 -8.1549556 0 972300 -8.154956 -8.154956 -0.01207218 -0.044298848 0.019842306 -0.011759996 -8.154956 0 972400 -8.154956 -8.154956 -0.0022191465 -0.011674432 -0.022680323 0.027697315 -8.154956 0 972500 -8.154956 -8.154956 6.0609639e-05 -0.00070624816 0.001597995 -0.00070991788 -8.154956 0 972600 -8.154956 -8.154956 7.2614087e-06 -2.9201369e-05 -1.6480532e-05 6.7466128e-05 -8.154956 0 972610 -8.154956 -8.154956 1.7286551e-05 2.3025742e-05 0.00018653801 -0.0001577041 -8.154956 0 Loop time of 8.34259 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 = -8.15454613592 -8.15495602448 -8.15495602448 Force two-norm initial, final = 0.0775629 6.65744e-07 Force max component initial, final = 0.0758889 5.02769e-07 Final line search alpha, max atom move = 1 5.02769e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7967 | 7.7967 | 7.7967 | 0.0 | 93.46 Neigh | 0.097837 | 0.097837 | 0.097837 | 0.0 | 1.17 Comm | 0.15537 | 0.15537 | 0.15537 | 0.0 | 1.86 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.2913 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 972610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972610 -8.1513384 -8.1513384 7.4648156 -1.429689 0.4669114 23.357224 -8.1513384 0 972700 -8.1516216 -8.1516216 -0.048509015 -0.080304331 -0.061820553 -0.0034021625 -8.1516216 0 972800 -8.1516238 -8.1516238 -0.0017892162 0.028359415 -0.075335409 0.041608346 -8.1516238 0 972900 -8.1516239 -8.1516239 0.014113311 0.0057028222 0.03733278 -0.00069566898 -8.1516239 0 973000 -8.1516239 -8.1516239 -3.5588273e-05 -0.00040180208 6.2432666e-05 0.00023260459 -8.1516239 0 973055 -8.1516239 -8.1516239 0.00022579128 0.00022467438 0.00015346884 0.00029923061 -8.1516239 0 Loop time of 7.11513 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 = -8.15133836583 -8.15162388514 -8.15162388514 Force two-norm initial, final = 0.0643451 1.24137e-06 Force max component initial, final = 0.0629569 8.0655e-07 Final line search alpha, max atom move = 1 8.0655e-07 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7528 | 6.7528 | 6.7528 | 0.0 | 94.91 Neigh | 0.069081 | 0.069081 | 0.069081 | 0.0 | 0.97 Comm | 0.057952 | 0.057952 | 0.057952 | 0.0 | 0.81 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.2342 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 973055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973055 -8.1488038 -8.1488038 5.9205746 -1.2437083 0.40672086 18.598711 -8.1488038 0 973100 -8.1489814 -8.1489814 -0.33450017 -0.098487423 -0.16515354 -0.73985955 -8.1489814 0 973200 -8.1489857 -8.1489857 -0.056077176 -0.034937628 0.069569678 -0.20286358 -8.1489857 0 973300 -8.1489863 -8.1489863 -0.15325147 -0.19034944 -0.16317576 -0.10622922 -8.1489863 0 973400 -8.1489869 -8.1489869 -0.10781133 -0.13041487 -0.13582404 -0.057195084 -8.1489869 0 973500 -8.1489877 -8.1489877 -0.0021060998 -0.0057010987 -0.0043223275 0.0037051268 -8.1489877 0 973600 -8.1489877 -8.1489877 -1.370969e-05 2.8813083e-05 0.00012914905 -0.0001990912 -8.1489877 0 973654 -8.1489877 -8.1489877 3.2034479e-05 1.0181968e-05 2.6321749e-05 5.9599719e-05 -8.1489877 0 Loop time of 9.52394 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 = -8.14880381367 -8.14898769049 -8.14898769049 Force two-norm initial, final = 0.0512576 2.95164e-07 Force max component initial, final = 0.0501501 1.60708e-07 Final line search alpha, max atom move = 1 1.60708e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7577 | 8.7577 | 8.7577 | 0.0 | 91.95 Neigh | 0.046157 | 0.046157 | 0.046157 | 0.0 | 0.48 Comm | 0.22269 | 0.22269 | 0.22269 | 0.0 | 2.34 Output | 0.020483 | 0.020483 | 0.020483 | 0.0 | 0.22 Modify | 0.037941 | 0.037941 | 0.037941 | 0.0 | 0.40 Other | | 0.439 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 973654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973654 -8.1468991 -8.1468991 4.3974354 -1.0812327 0.31196096 13.961578 -8.1468991 0 973700 -8.1470014 -8.1470014 0.40553471 0.90667497 0.083142919 0.22678623 -8.1470014 0 973800 -8.1470047 -8.1470047 -0.022403636 0.065224031 -0.01782021 -0.11461473 -8.1470047 0 973900 -8.1470048 -8.1470048 -0.0019897461 -0.054300776 -0.0062258364 0.054557374 -8.1470048 0 974000 -8.1470048 -8.1470048 0.0065328023 0.005964498 0.0067533984 0.0068805104 -8.1470048 0 974100 -8.1470048 -8.1470048 -0.0089570337 -0.0087282026 -0.011609345 -0.0065335532 -8.1470048 0 974200 -8.1470048 -8.1470048 0.00058366353 0.00068027139 0.00080929849 0.00026142071 -8.1470048 0 974300 -8.1470048 -8.1470048 -8.3510986e-05 -0.0001768524 -8.8129416e-05 1.4448862e-05 -8.1470048 0 974339 -8.1470048 -8.1470048 5.326644e-05 3.3520236e-05 5.4077451e-05 7.2201634e-05 -8.1470048 0 Loop time of 10.7981 on 1 procs for 685 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 = -8.14689914095 -8.14700484049 -8.14700484049 Force two-norm initial, final = 0.0385101 2.64892e-07 Force max component initial, final = 0.0376583 1.94749e-07 Final line search alpha, max atom move = 1 1.94749e-07 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.199 | 10.199 | 10.199 | 0.0 | 94.45 Neigh | 0.027137 | 0.027137 | 0.027137 | 0.0 | 0.25 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 1.18 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.01 Other | | 0.4431 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 974339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974339 -8.1455932 -8.1455932 3.0028779 -0.78540185 0.23666766 9.5573679 -8.1455932 0 974400 -8.1456404 -8.1456404 -0.18257784 -0.10647453 -0.14424741 -0.29701158 -8.1456404 0 974500 -8.1456414 -8.1456414 -0.14734546 -0.1642976 -0.2071202 -0.070618566 -8.1456414 0 974600 -8.1456419 -8.1456419 -0.18406756 -0.25701103 -0.15588468 -0.13930696 -8.1456419 0 974700 -8.1456431 -8.1456431 0.072619641 -0.079761438 -0.38236914 0.6799895 -8.1456431 0 974800 -8.1456437 -8.1456437 0.010298978 0.0093473472 0.0048180184 0.01673157 -8.1456437 0 974900 -8.1456437 -8.1456437 -0.0066673864 -0.0052320419 -0.0018431223 -0.012926995 -8.1456437 0 975000 -8.1456437 -8.1456437 0.0016470017 0.0011639297 0.0005415121 0.0032355633 -8.1456437 0 975100 -8.1456437 -8.1456437 -4.3962155e-06 -9.0511879e-05 1.203068e-05 6.5292553e-05 -8.1456437 0 975200 -8.1456437 -8.1456437 -1.6653247e-07 -5.4051954e-07 -2.5242336e-07 2.9334549e-07 -8.1456437 0 975247 -8.1456437 -8.1456437 2.8110072e-08 4.3770282e-08 2.6202116e-08 1.4357819e-08 -8.1456437 0 Loop time of 14.3569 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14559322864 -8.14564371384 -8.14564371384 Force two-norm initial, final = 0.0263754 1.44494e-10 Force max component initial, final = 0.0257851 1.1811e-10 Final line search alpha, max atom move = 1 1.1811e-10 Iterations, force evaluations = 908 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.483 | 13.483 | 13.483 | 0.0 | 93.91 Neigh | 0.044696 | 0.044696 | 0.044696 | 0.0 | 0.31 Comm | 0.2495 | 0.2495 | 0.2495 | 0.0 | 1.74 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 0.01 Other | | 0.5774 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 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 : 975247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975247 -8.1448591 -8.1448591 1.676752 -0.45945916 0.16401673 5.3256984 -8.1448591 0 975300 -8.1448747 -8.1448747 0.048545694 0.406187 -0.24730159 -0.013248329 -8.1448747 0 975400 -8.1448751 -8.1448751 0.014547464 0.03188241 -0.035161017 0.046921001 -8.1448751 0 975500 -8.1448752 -8.1448752 3.6344734e-05 0.0018384471 -0.013636844 0.011907431 -8.1448752 0 975600 -8.1448752 -8.1448752 -0.0056543525 -0.033884057 0.0028157015 0.014105298 -8.1448752 0 975700 -8.1448752 -8.1448752 0.00065654979 0.0011811266 0.00071658325 7.19395e-05 -8.1448752 0 975790 -8.1448752 -8.1448752 3.0506307e-05 1.3591706e-05 -3.1149486e-05 0.0001090767 -8.1448752 0 Loop time of 8.60699 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14485912894 -8.1448752102 -8.1448752102 Force two-norm initial, final = 0.014708 3.36438e-07 Force max component initial, final = 0.0143708 2.94332e-07 Final line search alpha, max atom move = 1 2.94332e-07 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1877 | 8.1877 | 8.1877 | 0.0 | 95.13 Neigh | 0.0040681 | 0.0040681 | 0.0040681 | 0.0 | 0.05 Comm | 0.077068 | 0.077068 | 0.077068 | 0.0 | 0.90 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.01 Other | | 0.3369 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 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 : 975790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975790 -8.1446838 -8.1446838 0.4291543 -0.10982816 0.084901549 1.3123895 -8.1446838 0 975800 -8.1446845 -8.1446845 -0.00065899345 -0.010208988 0.013967976 -0.0057359683 -8.1446845 0 975900 -8.1446847 -8.1446847 0.00045283387 0.0012852436 -0.00020920214 0.00028246017 -8.1446847 0 976000 -8.1446847 -8.1446847 -0.00039817981 -0.00072976252 -0.00053662014 7.1843226e-05 -8.1446847 0 976100 -8.1446847 -8.1446847 6.0988727e-07 1.1369756e-06 9.8713722e-07 -2.9445099e-07 -8.1446847 0 976200 -8.1446847 -8.1446847 1.9979982e-07 3.5629249e-07 1.4805691e-07 9.5050057e-08 -8.1446847 0 976300 -8.1446847 -8.1446847 2.5634221e-08 1.6889614e-08 1.4893689e-08 4.5119361e-08 -8.1446847 0 976400 -8.1446847 -8.1446847 -2.4340242e-10 -2.1456662e-10 -1.2652053e-10 -3.891201e-10 -8.1446847 0 976476 -8.1446847 -8.1446847 6.9498226e-11 3.2993602e-11 3.4618059e-11 1.4088302e-10 -8.1446847 0 Loop time of 10.8202 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 = -8.14468375497 -8.14468474855 -8.14468474855 Force two-norm initial, final = 0.00362914 4.71331e-13 Force max component initial, final = 0.00354167 3.80193e-13 Final line search alpha, max atom move = 1 3.80193e-13 Iterations, force evaluations = 686 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 1.36 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.01 Other | | 0.3487 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976476 -8.1450647 -8.1450647 -0.84295223 0.12301655 -0.036904184 -2.614969 -8.1450647 0 976500 -8.1450685 -8.1450685 0.05676286 0.0026791782 0.2567748 -0.089165392 -8.1450685 0 976600 -8.1450687 -8.1450687 -0.012303417 -0.098587746 0.034773937 0.026903559 -8.1450687 0 976700 -8.1450688 -8.1450688 -0.0047905489 -0.007781207 -0.0095398626 0.0029494227 -8.1450688 0 976800 -8.1450688 -8.1450688 -0.0023074035 0.00010257462 -0.0051227377 -0.0019020474 -8.1450688 0 976900 -8.1450688 -8.1450688 0.0018136475 0.0015723872 0.0058722143 -0.0020036592 -8.1450688 0 977000 -8.1450688 -8.1450688 3.5972925e-06 4.6715103e-06 6.5974502e-06 -4.7708298e-07 -8.1450688 0 977042 -8.1450688 -8.1450688 3.6401276e-06 -3.1482866e-06 4.6032683e-06 9.4654009e-06 -8.1450688 0 Loop time of 8.92766 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 = -8.14506473648 -8.14506876604 -8.14506876604 Force two-norm initial, final = 0.00720152 3.13565e-08 Force max component initial, final = 0.00705703 2.55443e-08 Final line search alpha, max atom move = 1 2.55443e-08 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5157 | 8.5157 | 8.5157 | 0.0 | 95.39 Neigh | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.01 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 1.33 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.01 Other | | 0.2907 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 977042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977042 -8.1460109 -8.1460109 -2.0566533 0.44877495 -0.12884063 -6.4898941 -8.1460109 0 977100 -8.1460336 -8.1460336 0.011791759 0.43163095 0.14912551 -0.54538118 -8.1460336 0 977200 -8.1460352 -8.1460352 0.13819723 0.28270186 -0.16684766 0.29873749 -8.1460352 0 977300 -8.1460357 -8.1460357 -0.0252576 0.0081626493 0.036724393 -0.12065984 -8.1460357 0 977400 -8.1460359 -8.1460359 -0.027601488 -0.039405646 -0.021538787 -0.021860032 -8.1460359 0 977500 -8.1460359 -8.1460359 -0.0057138978 0.0046974317 -0.0093568543 -0.012482271 -8.1460359 0 977600 -8.1460359 -8.1460359 -0.00023843051 -0.00063259604 0.00017205168 -0.00025474717 -8.1460359 0 977700 -8.1460359 -8.1460359 -1.4057862e-06 -1.3800493e-06 -3.2813465e-06 4.4403721e-07 -8.1460359 0 977746 -8.1460359 -8.1460359 1.2193287e-07 -1.4568175e-07 3.6935838e-07 1.4212197e-07 -8.1460359 0 Loop time of 11.2368 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14601087361 -8.14603592143 -8.14603592143 Force two-norm initial, final = 0.0178903 2.75486e-09 Force max component initial, final = 0.0175135 9.96629e-10 Final line search alpha, max atom move = 0.5 4.98315e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 94.76 Neigh | 0.0041404 | 0.0041404 | 0.0041404 | 0.0 | 0.04 Comm | 0.067167 | 0.067167 | 0.067167 | 0.0 | 0.60 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Other | | 0.5156 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 977746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977746 -8.1475439 -8.1475439 -3.2470308 0.74208407 -0.20315638 -10.28002 -8.1475439 0 977800 -8.1476045 -8.1476045 -0.14335877 0.12990009 -0.38192034 -0.17805608 -8.1476045 0 977900 -8.1476077 -8.1476077 0.098406002 0.0087526709 0.073649585 0.21281575 -8.1476077 0 978000 -8.1476079 -8.1476079 -0.024823057 -0.11032464 0.017614049 0.018241415 -8.1476079 0 978100 -8.1476079 -8.1476079 -0.0020294097 -0.0027701616 -0.0012840348 -0.0020340327 -8.1476079 0 978200 -8.1476079 -8.1476079 -0.00054937918 -0.0022443275 0.00023213203 0.00036405788 -8.1476079 0 978300 -8.1476079 -8.1476079 -0.0022414657 -0.0025137755 -0.001877242 -0.0023333797 -8.1476079 0 978400 -8.1476079 -8.1476079 -5.6424821e-05 1.1160019e-05 -9.6984118e-05 -8.3450363e-05 -8.1476079 0 978452 -8.1476079 -8.1476079 -2.9043865e-08 4.9160439e-07 -9.3968527e-07 3.6094929e-07 -8.1476079 0 Loop time of 11.2698 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14754392805 -8.14760789655 -8.14760789655 Force two-norm initial, final = 0.0283427 6.24473e-08 Force max component initial, final = 0.027738 1.384e-08 Final line search alpha, max atom move = 0.5 6.92e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 94.48 Neigh | 0.020349 | 0.020349 | 0.020349 | 0.0 | 0.18 Comm | 0.16122 | 0.16122 | 0.16122 | 0.0 | 1.43 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.021956 | 0.021956 | 0.021956 | 0.0 | 0.19 Other | | 0.4183 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 978452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978452 -8.1496912 -8.1496912 -4.4361551 0.95112167 -0.27201795 -13.987569 -8.1496912 0 978500 -8.1498074 -8.1498074 0.10740525 0.34373379 -0.073561413 0.05204336 -8.1498074 0 978600 -8.149812 -8.149812 -0.22611598 -0.22312931 -0.32762304 -0.12759559 -8.149812 0 978700 -8.1498122 -8.1498122 -0.010932523 0.015535123 -0.079884974 0.031552282 -8.1498122 0 978800 -8.1498122 -8.1498122 0.020402519 0.028351976 0.0079037724 0.024951809 -8.1498122 0 978900 -8.1498122 -8.1498122 -0.00097971611 -0.0021040498 -0.0035134463 0.0026783477 -8.1498122 0 979000 -8.1498122 -8.1498122 0.0001411481 -0.00046148616 0.0017571056 -0.00087217517 -8.1498122 0 979100 -8.1498122 -8.1498122 -1.7721963e-06 3.2414344e-05 -0.00022901546 0.00019128453 -8.1498122 0 979159 -8.1498122 -8.1498122 -5.5301942e-08 -1.129429e-07 -5.3043811e-08 8.0885267e-11 -8.1498122 0 Loop time of 11.2572 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1496912105 -8.14981222224 -8.14981222224 Force two-norm initial, final = 0.0385562 1.02071e-08 Force max component initial, final = 0.0377345 2.2669e-09 Final line search alpha, max atom move = 0.5 1.13345e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 92.46 Neigh | 0.0068121 | 0.0068121 | 0.0068121 | 0.0 | 0.06 Comm | 0.1449 | 0.1449 | 0.1449 | 0.0 | 1.29 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 0.6952 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 979159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979159 -8.1524838 -8.1524838 -5.6277504 1.0982887 -0.33018836 -17.651352 -8.1524838 0 979200 -8.1526711 -8.1526711 -1.5114357 -2.4564336 -1.2384515 -0.83942201 -8.1526711 0 979300 -8.1526801 -8.1526801 0.1049411 0.24350027 0.26819395 -0.19687091 -8.1526801 0 979400 -8.1526804 -8.1526804 0.009699316 0.07549495 0.027744293 -0.074141294 -8.1526804 0 979500 -8.1526804 -8.1526804 -0.0018981991 -0.0012532611 0.025822732 -0.030264068 -8.1526804 0 979600 -8.1526805 -8.1526805 -0.014506038 -0.015989726 -0.010704696 -0.016823692 -8.1526805 0 979700 -8.1526805 -8.1526805 0.00024309999 -0.00037276665 0.00010173139 0.0010003352 -8.1526805 0 979800 -8.1526805 -8.1526805 4.5671254e-05 9.0810239e-05 2.9869932e-05 1.633359e-05 -8.1526805 0 979880 -8.1526805 -8.1526805 1.3906969e-07 -6.9443023e-06 1.561671e-06 5.7998404e-06 -8.1526805 0 Loop time of 11.4893 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15248375004 -8.15268048323 -8.15268048323 Force two-norm initial, final = 0.0486384 4.83416e-08 Force max component initial, final = 0.0476057 1.8722e-08 Final line search alpha, max atom move = 0.5 9.36101e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 89.96 Neigh | 0.0067751 | 0.0067751 | 0.0067751 | 0.0 | 0.06 Comm | 0.28025 | 0.28025 | 0.28025 | 0.0 | 2.44 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.01 Other | | 0.8651 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 979880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979880 -8.1559591 -8.1559591 -6.8016271 1.1995632 -0.36304669 -21.241398 -8.1559591 0 979900 -8.1562117 -8.1562117 0.43476808 1.7754354 1.3109992 -1.7821303 -8.1562117 0 980000 -8.1562449 -8.1562449 0.14385563 0.50703141 -0.023733156 -0.051731359 -8.1562449 0 980100 -8.1562483 -8.1562483 -0.11193203 -0.05600826 -0.26710004 -0.012687801 -8.1562483 0 980200 -8.1562493 -8.1562493 0.064543687 -0.12037366 -0.0081060693 0.32211079 -8.1562493 0 980300 -8.1562498 -8.1562498 0.0011116164 0.00079804867 0.00013710699 0.0023996936 -8.1562498 0 980400 -8.1562498 -8.1562498 0.0017775353 0.00010201768 0.0029421308 0.0022884573 -8.1562498 0 980500 -8.1562498 -8.1562498 3.4224836e-05 -1.8477302e-05 0.00011937451 1.7773049e-06 -8.1562498 0 980527 -8.1562498 -8.1562498 -0.00031897598 0.00030642556 -0.00080571363 -0.00045763987 -8.1562498 0 Loop time of 10.3042 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 = -8.15595907888 -8.15624984771 -8.15624984771 Force two-norm initial, final = 0.0585107 2.64139e-06 Force max component initial, final = 0.0572688 2.1715e-06 Final line search alpha, max atom move = 1 2.1715e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7137 | 9.7137 | 9.7137 | 0.0 | 94.27 Neigh | 0.093598 | 0.093598 | 0.093598 | 0.0 | 0.91 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 1.30 Output | 0.02059 | 0.02059 | 0.02059 | 0.0 | 0.20 Modify | 0.042184 | 0.042184 | 0.042184 | 0.0 | 0.41 Other | | 0.2998 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 980527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980527 -8.1601512 -8.1601512 -8.0036199 1.1589844 -0.39694339 -24.772901 -8.1601512 0 980600 -8.1605487 -8.1605487 -0.4124818 -0.14842757 -0.20005806 -0.88895976 -8.1605487 0 980700 -8.1605542 -8.1605542 -0.092612193 -0.028012582 -0.1788293 -0.070994693 -8.1605542 0 980800 -8.1605543 -8.1605543 -0.065462505 0.0080874327 -0.10419279 -0.10028216 -8.1605543 0 980900 -8.1605543 -8.1605543 -0.016153926 -0.067150044 -0.028831072 0.047519338 -8.1605543 0 981000 -8.1605543 -8.1605543 0.0007629683 -1.2738505e-05 0.0019746457 0.00032699771 -8.1605543 0 981054 -8.1605543 -8.1605543 0.00018592938 0.00052069531 4.5672268e-05 -8.5794508e-06 -8.1605543 0 Loop time of 8.44097 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16015122672 -8.16055433793 -8.16055433793 Force two-norm initial, final = 0.0682001 1.45799e-06 Force max component initial, final = 0.0667632 1.40255e-06 Final line search alpha, max atom move = 1 1.40255e-06 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0393 | 8.0393 | 8.0393 | 0.0 | 95.24 Neigh | 0.069115 | 0.069115 | 0.069115 | 0.0 | 0.82 Comm | 0.061124 | 0.061124 | 0.061124 | 0.0 | 0.72 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.2701 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 981054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981054 -8.1650826 -8.1650826 -9.1419197 0.96847806 -0.36857015 -28.025667 -8.1650826 0 981100 -8.1655616 -8.1655616 0.72821631 0.55204787 -0.70280096 2.335402 -8.1655616 0 981200 -8.165606 -8.165606 -0.030395857 -0.46873128 0.29640646 0.081137252 -8.165606 0 981300 -8.165608 -8.165608 0.13886338 -0.098447182 0.27188701 0.24315032 -8.165608 0 981400 -8.1656085 -8.1656085 -0.001980627 -0.065183752 0.070925586 -0.011683714 -8.1656085 0 981500 -8.1656087 -8.1656087 -0.022392801 -0.017478635 -0.032719271 -0.016980497 -8.1656087 0 981600 -8.1656087 -8.1656087 0.011781 0.013124745 0.022144558 7.3697451e-05 -8.1656087 0 981700 -8.1656087 -8.1656087 -0.00016379447 -0.0004988184 -0.00041686145 0.00042429644 -8.1656087 0 981727 -8.1656087 -8.1656087 -0.00081630535 -0.0011689579 -0.0011897106 -9.0247603e-05 -8.1656087 0 Loop time of 10.8203 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16508262358 -8.16560869376 -8.16560869376 Force two-norm initial, final = 0.0771152 4.54462e-06 Force max component initial, final = 0.0754939 3.20328e-06 Final line search alpha, max atom move = 1 3.20328e-06 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.288 | 10.288 | 10.288 | 0.0 | 95.08 Neigh | 0.092041 | 0.092041 | 0.092041 | 0.0 | 0.85 Comm | 0.1438 | 0.1438 | 0.1438 | 0.0 | 1.33 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.01 Other | | 0.2947 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981727 -8.1707263 -8.1707263 -10.149475 0.57140945 -0.2516635 -30.768169 -8.1707263 0 981800 -8.1713489 -8.1713489 -1.3489771 -2.2476794 -0.71399803 -1.085254 -8.1713489 0 981900 -8.1713687 -8.1713687 0.61181682 0.21720578 0.3563724 1.2618723 -8.1713687 0 982000 -8.1713725 -8.1713725 0.0083754802 0.20394194 -0.21084128 0.032025788 -8.1713725 0 982100 -8.171373 -8.171373 0.007278007 0.0064735173 -0.014699943 0.030060447 -8.171373 0 982200 -8.1713732 -8.1713732 0.01174112 0.038074276 0.0079606907 -0.010811608 -8.1713732 0 982300 -8.1713732 -8.1713732 -0.018739537 -0.012671468 0.0021385232 -0.045685667 -8.1713732 0 982400 -8.1713732 -8.1713732 -0.0085097265 -0.0060662879 -0.016063082 -0.0033998095 -8.1713732 0 982500 -8.1713732 -8.1713732 2.4276842e-06 -2.6535293e-05 0.00018776237 -0.00015394402 -8.1713732 0 982600 -8.1713732 -8.1713732 1.2957303e-05 1.1244406e-05 7.4395016e-06 2.0188e-05 -8.1713732 0 982700 -8.1713732 -8.1713732 -6.2149357e-07 -4.5235242e-07 -1.2666271e-06 -1.4550118e-07 -8.1713732 0 982718 -8.1713732 -8.1713732 7.752737e-07 3.1929743e-07 -3.7990515e-08 2.0445142e-06 -8.1713732 0 Loop time of 15.8075 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17072634233 -8.17137322703 -8.17137322703 Force two-norm initial, final = 0.0846272 5.57843e-09 Force max component initial, final = 0.082838 5.50466e-09 Final line search alpha, max atom move = 1 5.50466e-09 Iterations, force evaluations = 991 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.922 | 14.922 | 14.922 | 0.0 | 94.40 Neigh | 0.07694 | 0.07694 | 0.07694 | 0.0 | 0.49 Comm | 0.20861 | 0.20861 | 0.20861 | 0.0 | 1.32 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.01 Other | | 0.5975 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982718 -8.1769689 -8.1769689 -10.911666 -0.11480286 0.0018711252 -32.622067 -8.1769689 0 982800 -8.1777041 -8.1777041 -0.41505975 -1.4351019 0.053979493 0.13594316 -8.1777041 0 982900 -8.1777092 -8.1777092 0.00013104066 -0.036306173 0.10285403 -0.066154733 -8.1777092 0 983000 -8.1777095 -8.1777095 0.050304313 0.067794053 -0.027132199 0.11025108 -8.1777095 0 983100 -8.1777098 -8.1777098 0.17794791 0.095786578 0.23420913 0.20384804 -8.1777098 0 983200 -8.1777098 -8.1777098 -0.0020139662 -0.00095212225 0.0038885206 -0.0089782971 -8.1777098 0 983300 -8.1777098 -8.1777098 -0.00069881665 -5.3846883e-05 -0.0024865745 0.00044397148 -8.1777098 0 983381 -8.1777098 -8.1777098 -2.6166001e-05 -4.1977016e-05 -3.1384145e-05 -5.1368423e-06 -8.1777098 0 Loop time of 10.6688 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17696888122 -8.17770980345 -8.17770980345 Force two-norm initial, final = 0.0897175 1.42286e-07 Force max component initial, final = 0.0877794 1.12872e-07 Final line search alpha, max atom move = 1 1.12872e-07 Iterations, force evaluations = 663 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7439 | 9.7439 | 9.7439 | 0.0 | 91.33 Neigh | 0.053922 | 0.053922 | 0.053922 | 0.0 | 0.51 Comm | 0.2864 | 0.2864 | 0.2864 | 0.0 | 2.68 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.20 Other | | 0.5626 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 983381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983381 -8.183543 -8.183543 -11.227047 -1.1869608 0.46701314 -32.961193 -8.183543 0 983400 -8.1841984 -8.1841984 3.2573393 3.3224635 -1.3789502 7.8285046 -8.1841984 0 983500 -8.1842978 -8.1842978 -0.036479823 0.45951576 -0.57735566 0.0084004234 -8.1842978 0 983600 -8.1843088 -8.1843088 0.096538076 0.40235904 -0.20506024 0.092315428 -8.1843088 0 983700 -8.1843108 -8.1843108 -0.11124607 -0.37415866 0.0004336636 0.039986796 -8.1843108 0 983800 -8.1843111 -8.1843111 0.045706385 0.042965204 0.030070137 0.064083815 -8.1843111 0 983900 -8.1843111 -8.1843111 0.0064072197 0.0041226827 0.0029118477 0.012187129 -8.1843111 0 984000 -8.1843111 -8.1843111 0.011689335 0.0055704086 0.0074558212 0.022041776 -8.1843111 0 984100 -8.1843111 -8.1843111 0.00024562892 -4.120231e-05 0.00016337149 0.00061471757 -8.1843111 0 984200 -8.1843111 -8.1843111 -0.00010568856 1.7740284e-05 -8.9503435e-05 -0.00024530252 -8.1843111 0 984269 -8.1843111 -8.1843111 2.465216e-05 4.3554965e-05 5.1841378e-05 -2.1439863e-05 -8.1843111 0 Loop time of 14.2948 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 = -8.18354296712 -8.18431111123 -8.18431111123 Force two-norm initial, final = 0.0907278 2.06054e-07 Force max component initial, final = 0.0886396 1.39338e-07 Final line search alpha, max atom move = 1 1.39338e-07 Iterations, force evaluations = 888 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.203 | 13.203 | 13.203 | 0.0 | 92.36 Neigh | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.89 Comm | 0.22248 | 0.22248 | 0.22248 | 0.0 | 1.56 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 0.01 Other | | 0.7405 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 984269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984269 -8.1899539 -8.1899539 -10.688805 -2.4303802 1.2437598 -30.879793 -8.1899539 0 984300 -8.1905807 -8.1905807 -0.34898742 -0.0017720036 -2.0248635 0.97967321 -8.1905807 0 984400 -8.1906331 -8.1906331 0.11330259 0.072147516 0.26463236 0.003127908 -8.1906331 0 984500 -8.1906337 -8.1906337 0.0064254865 0.0053205728 0.038967866 -0.02501198 -8.1906337 0 984600 -8.1906338 -8.1906338 -0.0067309667 -0.0056934082 -0.0065871761 -0.0079123157 -8.1906338 0 984700 -8.1906338 -8.1906338 -0.0007847533 -2.5630916e-06 -0.0029235818 0.00057188503 -8.1906338 0 984800 -8.1906338 -8.1906338 0.0008725238 0.0016955944 0.00045149752 0.00047047947 -8.1906338 0 984900 -8.1906338 -8.1906338 -0.00063172877 -0.00037434905 -0.0007418368 -0.00077900045 -8.1906338 0 985000 -8.1906338 -8.1906338 0.00013649772 0.00034104803 -7.5195582e-05 0.00014364072 -8.1906338 0 985068 -8.1906338 -8.1906338 -0.00016478462 -0.0003044713 -1.9689054e-05 -0.0001701935 -8.1906338 0 Loop time of 12.8602 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 = -8.18995395 -8.1906337568 -8.1906337568 Force two-norm initial, final = 0.0852722 9.44078e-07 Force max component initial, final = 0.0829942 8.17803e-07 Final line search alpha, max atom move = 1 8.17803e-07 Iterations, force evaluations = 799 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.792 | 11.792 | 11.792 | 0.0 | 91.69 Neigh | 0.14151 | 0.14151 | 0.14151 | 0.0 | 1.10 Comm | 0.24717 | 0.24717 | 0.24717 | 0.0 | 1.92 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.16 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.01 Other | | 0.6572 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 985068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985068 -8.195439 -8.195439 -8.9722373 -3.8434164 2.4087899 -25.482085 -8.195439 0 985100 -8.1958639 -8.1958639 -0.55518946 1.9700229 -1.6863745 -1.9492169 -8.1958639 0 985200 -8.1958984 -8.1958984 0.049399386 0.063265419 -0.23179612 0.31672886 -8.1958984 0 985300 -8.1959002 -8.1959002 0.091510694 0.12967492 -0.015999164 0.16085633 -8.1959002 0 985400 -8.1959002 -8.1959002 0.06671877 0.076582311 0.076376651 0.047197348 -8.1959002 0 985500 -8.1959003 -8.1959003 0.012566508 0.027732863 0.025516791 -0.015550128 -8.1959003 0 985600 -8.1959003 -8.1959003 0.003844535 0.0072535579 0.0084017424 -0.0041216953 -8.1959003 0 985700 -8.1959003 -8.1959003 0.0011417668 0.0021452939 0.0023284253 -0.0010484188 -8.1959003 0 985757 -8.1959003 -8.1959003 -0.00027742675 -2.7427933e-05 0.0002537816 -0.0010586339 -8.1959003 0 Loop time of 11.0757 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19543901662 -8.19590031574 -8.19590031574 Force two-norm initial, final = 0.0711765 3.22773e-06 Force max component initial, final = 0.0684513 2.84403e-06 Final line search alpha, max atom move = 1 2.84403e-06 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 94.59 Neigh | 0.04088 | 0.04088 | 0.04088 | 0.0 | 0.37 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 1.17 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.4281 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 985757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985757 -8.1990987 -8.1990987 -5.8960772 -5.1643173 3.9113967 -16.435311 -8.1990987 0 985800 -8.1992743 -8.1992743 -1.1989569 -1.4042942 -1.9881069 -0.2044697 -8.1992743 0 985900 -8.1992829 -8.1992829 0.23690285 0.59879248 0.41642968 -0.3045136 -8.1992829 0 986000 -8.199286 -8.199286 -0.19682857 -0.17173691 -0.088902448 -0.32984636 -8.199286 0 986100 -8.1992868 -8.1992868 0.18315777 0.094523029 0.15676955 0.29818072 -8.1992868 0 986200 -8.1992879 -8.1992879 -0.019339942 -0.015743286 -0.019733994 -0.022542545 -8.1992879 0 986300 -8.1992879 -8.1992879 0.020169562 0.0039663984 0.018778117 0.037764171 -8.1992879 0 986400 -8.1992879 -8.1992879 -0.00091554564 -0.00029742672 -0.00054776827 -0.0019014419 -8.1992879 0 986500 -8.1992879 -8.1992879 -7.4530302e-06 -1.1411826e-05 -5.3682808e-06 -5.5789842e-06 -8.1992879 0 986600 -8.1992879 -8.1992879 -9.9567108e-06 -5.6944842e-06 -1.050048e-05 -1.3675168e-05 -8.1992879 0 986700 -8.1992879 -8.1992879 2.8541991e-07 -8.3360459e-07 1.3563729e-07 1.554227e-06 -8.1992879 0 986800 -8.1992879 -8.1992879 1.6408603e-07 4.4177614e-07 2.881801e-07 -2.3769815e-07 -8.1992879 0 986814 -8.1992879 -8.1992879 1.0093318e-09 5.9232394e-09 1.0794943e-09 -3.9747383e-09 -8.1992879 0 Loop time of 16.9295 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19909869354 -8.19928787216 -8.19928787216 Force two-norm initial, final = 0.0484761 4.87737e-10 Force max component initial, final = 0.0441313 1.04199e-10 Final line search alpha, max atom move = 0.5 5.20996e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.964 | 15.964 | 15.964 | 0.0 | 94.30 Neigh | 0.08409 | 0.08409 | 0.08409 | 0.0 | 0.50 Comm | 0.19865 | 0.19865 | 0.19865 | 0.0 | 1.17 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0022421 | 0.0022421 | 0.0022421 | 0.0 | 0.01 Other | | 0.68 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 986814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986814 -8.2002998 -8.2002998 -1.9541875 -6.23775 5.4155505 -5.0403629 -8.2002998 0 986900 -8.2003191 -8.2003191 0.003347239 0.1358798 -0.065735694 -0.060102392 -8.2003191 0 987000 -8.2003192 -8.2003192 -0.0095420932 0.011078584 -0.043833154 0.0041282904 -8.2003192 0 987100 -8.2003192 -8.2003192 0.011335026 0.033934694 -0.0016365587 0.0017069415 -8.2003192 0 987200 -8.2003192 -8.2003192 -0.00063309125 0.00054837692 -0.00060557637 -0.0018420743 -8.2003192 0 987300 -8.2003192 -8.2003192 -3.5001509e-05 -0.00012045869 -0.00012499334 0.0001404475 -8.2003192 0 987369 -8.2003192 -8.2003192 -2.5069004e-06 1.7014509e-05 1.7380162e-05 -4.1915372e-05 -8.2003192 0 Loop time of 8.90731 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 = -8.20029975765 -8.20031924451 -8.20031924451 Force two-norm initial, final = 0.0261605 1.30285e-07 Force max component initial, final = 0.0167451 1.12522e-07 Final line search alpha, max atom move = 1 1.12522e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4297 | 8.4297 | 8.4297 | 0.0 | 94.64 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 0.26 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 1.14 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.3512 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 987369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987369 -8.1991257 -8.1991257 2.0796818 -6.6135225 6.6002916 6.2522762 -8.1991257 0 987400 -8.199153 -8.199153 0.0091537598 -0.064369288 0.29905231 -0.20722174 -8.199153 0 987500 -8.199154 -8.199154 0.014210065 0.046470011 0.013021738 -0.016861556 -8.199154 0 987600 -8.199154 -8.199154 0.0045315319 0.0042696967 0.019090134 -0.0097652349 -8.199154 0 987700 -8.1991541 -8.1991541 0.0040421282 0.0017832249 0.0022000556 0.0081431041 -8.1991541 0 987800 -8.1991541 -8.1991541 0.0009704092 0.0047250872 -0.0012954801 -0.00051837944 -8.1991541 0 987900 -8.1991541 -8.1991541 -0.00021703642 -0.00092616307 0.00042813568 -0.00015308188 -8.1991541 0 988000 -8.1991541 -8.1991541 6.9134322e-05 0.00031391951 -0.00016629908 5.9782536e-05 -8.1991541 0 988080 -8.1991541 -8.1991541 3.0368719e-07 1.3654049e-05 -1.269886e-06 -1.1473101e-05 -8.1991541 0 Loop time of 11.3336 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19912571208 -8.19915406166 -8.19915406166 Force two-norm initial, final = 0.0304171 1.81517e-07 Force max component initial, final = 0.0177524 3.66619e-08 Final line search alpha, max atom move = 0.5 1.83309e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.63 | 10.63 | 10.63 | 0.0 | 93.79 Neigh | 0.017625 | 0.017625 | 0.017625 | 0.0 | 0.16 Comm | 0.20576 | 0.20576 | 0.20576 | 0.0 | 1.82 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01 Other | | 0.4785 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 988080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988080 -8.1963189 -8.1963189 5.09644 -6.4416203 7.076093 14.654847 -8.1963189 0 988100 -8.1964313 -8.1964313 -0.22219149 0.059620811 0.96266718 -1.6888625 -8.1964313 0 988200 -8.1964477 -8.1964477 -0.39574965 -0.86953859 -0.24920046 -0.068509922 -8.1964477 0 988300 -8.1964523 -8.1964523 -0.23754903 -0.03179613 -0.43740344 -0.24344752 -8.1964523 0 988400 -8.1964531 -8.1964531 0.10286418 -0.040613618 0.17017307 0.17903309 -8.1964531 0 988500 -8.1964533 -8.1964533 0.0073175688 -0.0051697672 0.010108594 0.01701388 -8.1964533 0 988600 -8.1964534 -8.1964534 0.0027797141 0.013805776 0.0012161333 -0.0066827667 -8.1964534 0 988700 -8.1964534 -8.1964534 -0.0051299034 -0.0091576233 -0.0050293214 -0.0012027655 -8.1964534 0 988800 -8.1964534 -8.1964534 0.0014810825 0.00025709273 0.00052903331 0.0036571214 -8.1964534 0 988814 -8.1964534 -8.1964534 0.00024547442 0.00059604702 0.00017385787 -3.3481635e-05 -8.1964534 0 Loop time of 11.7429 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19631894161 -8.1964533642 -8.1964533642 Force two-norm initial, final = 0.0478247 1.88364e-06 Force max component initial, final = 0.0393406 1.60074e-06 Final line search alpha, max atom move = 1 1.60074e-06 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 93.91 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 0.22 Comm | 0.12105 | 0.12105 | 0.12105 | 0.0 | 1.03 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.19 Other | | 0.5465 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 988814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988814 -8.1927881 -8.1927881 6.7155474 -5.7859814 6.8438636 19.08876 -8.1927881 0 988900 -8.1930058 -8.1930058 -0.073407696 0.055324019 -0.26196421 -0.013582899 -8.1930058 0 989000 -8.1930066 -8.1930066 -0.0029746563 0.011517233 -0.015199492 -0.0052417104 -8.1930066 0 989100 -8.1930066 -8.1930066 -0.00019175927 -0.00089361675 0.00028300978 3.5329172e-05 -8.1930066 0 989122 -8.1930066 -8.1930066 -4.4672091e-05 -9.6105176e-05 0.000126171 -0.0001640821 -8.1930066 0 Loop time of 4.95265 on 1 procs for 308 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 = -8.19278813262 -8.19300660975 -8.19300660975 Force two-norm initial, final = 0.0577892 6.71457e-07 Force max component initial, final = 0.0512536 4.40534e-07 Final line search alpha, max atom move = 1 4.40534e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6232 | 4.6232 | 4.6232 | 0.0 | 93.35 Neigh | 0.066646 | 0.066646 | 0.066646 | 0.0 | 1.35 Comm | 0.052455 | 0.052455 | 0.052455 | 0.0 | 1.06 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.2096 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 989122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989122 -8.1892129 -8.1892129 7.0888452 -4.9016754 6.1183051 20.049906 -8.1892129 0 989200 -8.1894424 -8.1894424 0.59875862 -0.60750505 1.7129385 0.69084244 -8.1894424 0 989300 -8.1894484 -8.1894484 0.050150213 -0.21126315 0.19353732 0.16817647 -8.1894484 0 989400 -8.1894485 -8.1894485 0.0029227995 -0.022915402 -0.00017776322 0.031861564 -8.1894485 0 989500 -8.1894486 -8.1894486 -0.022218096 -0.046299666 -0.030206866 0.0098522456 -8.1894486 0 989600 -8.1894486 -8.1894486 -0.010487681 -0.011835524 -0.0066084662 -0.013019052 -8.1894486 0 989700 -8.1894486 -8.1894486 -0.00048487602 0.00085523473 1.9375259e-05 -0.002329238 -8.1894486 0 989800 -8.1894486 -8.1894486 0.00072465353 0.0016757265 0.00064123615 -0.00014300203 -8.1894486 0 989900 -8.1894486 -8.1894486 -0.00039420736 -0.00088429145 8.4909485e-05 -0.00038324013 -8.1894486 0 989916 -8.1894486 -8.1894486 -0.00027320612 -0.00024331591 -0.00037672411 -0.00019957835 -8.1894486 0 Loop time of 12.7332 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 = -8.1892128578 -8.189448574 -8.189448574 Force two-norm initial, final = 0.0590576 1.99622e-06 Force max component initial, final = 0.0538485 1.01198e-06 Final line search alpha, max atom move = 1 1.01198e-06 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.861 | 11.861 | 11.861 | 0.0 | 93.15 Neigh | 0.028543 | 0.028543 | 0.028543 | 0.0 | 0.22 Comm | 0.23001 | 0.23001 | 0.23001 | 0.0 | 1.81 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.01 Other | | 0.6115 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 989916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989916 -8.1859934 -8.1859934 6.5049634 -4.0307994 5.0993106 18.446379 -8.1859934 0 990000 -8.1861876 -8.1861876 -0.45604283 -0.43040205 -0.31436399 -0.62336244 -8.1861876 0 990100 -8.1861902 -8.1861902 0.081858148 -0.072044609 0.035856282 0.28176277 -8.1861902 0 990200 -8.1861911 -8.1861911 0.038159187 0.14583016 0.13157407 -0.16292667 -8.1861911 0 990300 -8.1861919 -8.1861919 0.049657206 0.17330438 -0.12061795 0.096285186 -8.1861919 0 990400 -8.1861921 -8.1861921 0.014527417 -0.02315058 0.034992841 0.03173999 -8.1861921 0 990500 -8.1861922 -8.1861922 0.0075777788 0.027461248 0.0062979614 -0.011025873 -8.1861922 0 990600 -8.1861922 -8.1861922 0.0043685211 -0.0090490654 -0.0089907361 0.031145365 -8.1861922 0 990700 -8.1861922 -8.1861922 0.00035749033 0.00047050817 0.00011587782 0.00048608499 -8.1861922 0 990800 -8.1861922 -8.1861922 -0.00015807568 -0.00016248905 -0.00017474273 -0.00013699526 -8.1861922 0 990872 -8.1861922 -8.1861922 -1.9146087e-06 -2.8928072e-06 -1.3761595e-06 -1.4748593e-06 -8.1861922 0 Loop time of 15.2603 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 = -8.18599338263 -8.18619222065 -8.18619222065 Force two-norm initial, final = 0.0536861 1.00272e-08 Force max component initial, final = 0.0495561 7.77435e-09 Final line search alpha, max atom move = 1 7.77435e-09 Iterations, force evaluations = 956 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.281 | 14.281 | 14.281 | 0.0 | 93.58 Neigh | 0.046257 | 0.046257 | 0.046257 | 0.0 | 0.30 Comm | 0.21131 | 0.21131 | 0.21131 | 0.0 | 1.38 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.15 Other | | 0.699 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 990872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990872 -8.1833315 -8.1833315 5.4252329 -3.1733936 3.974642 15.47445 -8.1833315 0 990900 -8.1834609 -8.1834609 -0.9635449 0.61518603 -3.6362252 0.13040448 -8.1834609 0 991000 -8.1834715 -8.1834715 -0.061681729 0.23062277 -0.15402223 -0.26164573 -8.1834715 0 991100 -8.1834716 -8.1834716 0.0079241555 0.045284709 0.049392871 -0.070905114 -8.1834716 0 991200 -8.1834716 -8.1834716 0.0032885161 -0.032352253 0.044855385 -0.0026375833 -8.1834716 0 991300 -8.1834716 -8.1834716 0.0010667105 0.017901599 -0.012997217 -0.0017042496 -8.1834716 0 991400 -8.1834716 -8.1834716 -0.0068918439 -0.013689727 -0.0046081887 -0.0023776155 -8.1834716 0 991500 -8.1834716 -8.1834716 0.0051787176 0.0023581176 0.0085872061 0.0045908291 -8.1834716 0 991600 -8.1834716 -8.1834716 -0.00049514616 -9.5096405e-05 -0.00098719093 -0.00040315114 -8.1834716 0 991700 -8.1834716 -8.1834716 5.4935167e-05 9.5887426e-05 2.3275155e-06 6.659056e-05 -8.1834716 0 991800 -8.1834716 -8.1834716 -3.552181e-08 -1.9700058e-07 2.2090829e-07 -1.3047314e-07 -8.1834716 0 991818 -8.1834716 -8.1834716 1.6117191e-07 1.0549554e-07 1.297071e-08 3.6504948e-07 -8.1834716 0 Loop time of 15.1897 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 = -8.18333153187 -8.18347163101 -8.18347163101 Force two-norm initial, final = 0.0447231 1.15372e-09 Force max component initial, final = 0.0415832 9.80939e-10 Final line search alpha, max atom move = 1 9.80939e-10 Iterations, force evaluations = 946 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.156 | 14.156 | 14.156 | 0.0 | 93.19 Neigh | 0.070704 | 0.070704 | 0.070704 | 0.0 | 0.47 Comm | 0.21164 | 0.21164 | 0.21164 | 0.0 | 1.39 Output | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Modify | 0.018329 | 0.018329 | 0.018329 | 0.0 | 0.12 Other | | 0.7313 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 991818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991818 -8.1813291 -8.1813291 4.1157284 -2.2861172 2.8959276 11.737375 -8.1813291 0 991900 -8.1814046 -8.1814046 -0.024657011 -0.40905761 -0.43148491 0.76657149 -8.1814046 0 992000 -8.1814084 -8.1814084 -0.1704115 -0.27252278 -0.28504035 0.046328642 -8.1814084 0 992100 -8.1814096 -8.1814096 -0.12530289 -0.074763859 -0.065444984 -0.23569982 -8.1814096 0 992200 -8.1814103 -8.1814103 -0.01211417 -0.04626457 0.069460741 -0.05953868 -8.1814103 0 992300 -8.1814103 -8.1814103 0.024894401 0.0037896606 0.044985188 0.025908353 -8.1814103 0 992400 -8.1814104 -8.1814104 -0.0059999236 -0.011440944 0.0092891525 -0.015847979 -8.1814104 0 992500 -8.1814104 -8.1814104 -0.0010586265 -0.0044650369 0.0029084356 -0.0016192781 -8.1814104 0 992600 -8.1814104 -8.1814104 -0.0022959346 -0.005600015 -0.0026071656 0.0013193769 -8.1814104 0 992700 -8.1814104 -8.1814104 -0.0013348365 0.000437056 -0.0037154095 -0.00072615597 -8.1814104 0 992800 -8.1814104 -8.1814104 -0.0011775158 -0.0020925729 0.0006599048 -0.0020998794 -8.1814104 0 992900 -8.1814104 -8.1814104 0.00057099066 2.2297635e-05 0.0005447965 0.0011458778 -8.1814104 0 993000 -8.1814104 -8.1814104 2.3662793e-05 5.024914e-05 3.1663091e-06 1.7572928e-05 -8.1814104 0 993046 -8.1814104 -8.1814104 3.4158273e-05 9.1961838e-05 -5.8910529e-05 6.942351e-05 -8.1814104 0 Loop time of 19.508 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 = -8.18132910041 -8.18141035596 -8.18141035596 Force two-norm initial, final = 0.0337863 3.97502e-07 Force max component initial, final = 0.0315482 2.47234e-07 Final line search alpha, max atom move = 1 2.47234e-07 Iterations, force evaluations = 1228 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.457 | 18.457 | 18.457 | 0.0 | 94.61 Neigh | 0.047494 | 0.047494 | 0.047494 | 0.0 | 0.24 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.65 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.018906 | 0.018906 | 0.018906 | 0.0 | 0.10 Other | | 0.8571 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 993046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993046 -8.1800336 -8.1800336 2.6823975 -1.4379304 1.8492394 7.6358835 -8.1800336 0 993100 -8.1800664 -8.1800664 -0.18549245 0.21559542 -0.65130301 -0.12076976 -8.1800664 0 993200 -8.1800682 -8.1800682 0.14402154 0.44654295 0.082297178 -0.096775506 -8.1800682 0 993300 -8.1800684 -8.1800684 -0.048376709 -0.0042575819 -0.068273987 -0.072598558 -8.1800684 0 993400 -8.1800685 -8.1800685 0.0006752916 0.00081438936 0.00052831148 0.00068317398 -8.1800685 0 993500 -8.1800685 -8.1800685 0.022575065 0.021115651 0.024757634 0.021851909 -8.1800685 0 993600 -8.1800685 -8.1800685 0.00037268021 0.00052936541 -6.4271056e-05 0.00065294627 -8.1800685 0 993632 -8.1800685 -8.1800685 0.00011136832 0.00016630947 -6.8615569e-05 0.00023641105 -8.1800685 0 Loop time of 9.36385 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18003363043 -8.18006849994 -8.18006849994 Force two-norm initial, final = 0.021936 8.09939e-07 Force max component initial, final = 0.0205278 6.35544e-07 Final line search alpha, max atom move = 1 6.35544e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9581 | 8.9581 | 8.9581 | 0.0 | 95.67 Neigh | 0.0040035 | 0.0040035 | 0.0040035 | 0.0 | 0.04 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 1.75 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.01 Other | | 0.2362 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 993632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993632 -8.1794652 -8.1794652 1.189013 -0.63651468 0.79791548 3.4056382 -8.1794652 0 993700 -8.1794723 -8.1794723 -0.01493226 -0.030315731 -0.031578286 0.017097238 -8.1794723 0 993800 -8.1794723 -8.1794723 0.024471747 0.018781509 0.02510901 0.029524722 -8.1794723 0 993900 -8.1794723 -8.1794723 -0.0034560833 0.011562079 -0.0053950166 -0.016535312 -8.1794723 0 994000 -8.1794723 -8.1794723 -0.0031870016 -0.0036478259 -0.0025196633 -0.0033935156 -8.1794723 0 994100 -8.1794723 -8.1794723 0.0002386579 9.5011427e-05 0.00039360061 0.00022736165 -8.1794723 0 994131 -8.1794723 -8.1794723 9.2245802e-05 0.00017182635 2.9458714e-05 7.5452348e-05 -8.1794723 0 Loop time of 7.9533 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17946519613 -8.17947229672 -8.17947229672 Force two-norm initial, final = 0.00976795 5.41624e-07 Force max component initial, final = 0.00915657 4.6201e-07 Final line search alpha, max atom move = 1 4.6201e-07 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4678 | 7.4678 | 7.4678 | 0.0 | 93.90 Neigh | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.29 Comm | 0.095896 | 0.095896 | 0.095896 | 0.0 | 1.21 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.01 Other | | 0.3653 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 994131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994131 -8.1796308 -8.1796308 -0.27249727 0.14577938 -0.17218198 -0.79108921 -8.1796308 0 994200 -8.1796311 -8.1796311 0.00077663647 0.003301958 0.01102236 -0.011994408 -8.1796311 0 994300 -8.1796311 -8.1796311 0.0006329525 0.0014376734 -0.0046955694 0.0051567535 -8.1796311 0 994400 -8.1796311 -8.1796311 0.00029548571 0.00042749163 -0.00018472184 0.00064368733 -8.1796311 0 994500 -8.1796311 -8.1796311 0.00040979724 0.00024867005 0.00038980636 0.0005909153 -8.1796311 0 994535 -8.1796311 -8.1796311 -0.00010349184 -9.6442138e-05 -0.00010879362 -0.00010523975 -8.1796311 0 Loop time of 6.41483 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 = -8.17963075823 -8.17963111403 -8.17963111403 Force two-norm initial, final = 0.00225405 4.8647e-07 Force max component initial, final = 0.00212708 2.9252e-07 Final line search alpha, max atom move = 1 2.9252e-07 Iterations, force evaluations = 404 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0609 | 6.0609 | 6.0609 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096291 | 0.096291 | 0.096291 | 0.0 | 1.50 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.01 Other | | 0.2566 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 994535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994535 -8.1805284 -8.1805284 -1.7336755 0.8941993 -1.170986 -4.9242398 -8.1805284 0 994600 -8.1805427 -8.1805427 0.1053215 0.45795805 0.062535633 -0.20452918 -8.1805427 0 994700 -8.1805432 -8.1805432 0.00079338996 0.0017431577 0.00024241912 0.00039459308 -8.1805432 0 994800 -8.1805432 -8.1805432 0.00096505766 0.00256197 -0.0015620833 0.0018952862 -8.1805432 0 994815 -8.1805432 -8.1805432 -0.00013750578 -0.00011563127 -0.00011415955 -0.00018272651 -8.1805432 0 Loop time of 4.48137 on 1 procs for 280 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18052840486 -8.18054316213 -8.18054316213 Force two-norm initial, final = 0.014104 1.52386e-06 Force max component initial, final = 0.0132401 4.91312e-07 Final line search alpha, max atom move = 1 4.91312e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1222 | 4.1222 | 4.1222 | 0.0 | 91.99 Neigh | 0.002718 | 0.002718 | 0.002718 | 0.0 | 0.06 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.01 Other | | 0.227 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 994815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994815 -8.1821442 -8.1821442 -3.155307 1.5543632 -2.1267281 -8.8935561 -8.1821442 0 994900 -8.18219 -8.18219 0.070899531 0.034411402 0.40967046 -0.23138327 -8.18219 0 995000 -8.182192 -8.182192 0.25231454 0.20844622 0.18115201 0.36734538 -8.182192 0 995100 -8.1821927 -8.1821927 -0.094865723 -0.011900342 -0.1507015 -0.12199533 -8.1821927 0 995200 -8.1821931 -8.1821931 -0.004840099 -0.0054653876 0.0015597354 -0.010614645 -8.1821931 0 995300 -8.1821932 -8.1821932 0.0025376638 0.0037321314 0.0048081312 -0.00092727126 -8.1821932 0 995400 -8.1821932 -8.1821932 -0.004083929 -0.0049382803 -0.0039430349 -0.0033704719 -8.1821932 0 995500 -8.1821932 -8.1821932 0.0023487065 0.0012427028 0.0016392763 0.0041641403 -8.1821932 0 995586 -8.1821932 -8.1821932 -8.0461207e-06 8.2502937e-06 7.7786442e-06 -4.01673e-05 -8.1821932 0 Loop time of 12.2471 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 = -8.18214420982 -8.18219317597 -8.18219317597 Force two-norm initial, final = 0.0254524 1.99294e-07 Force max component initial, final = 0.0239107 1.07993e-07 Final line search alpha, max atom move = 1 1.07993e-07 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 92.36 Neigh | 0.047534 | 0.047534 | 0.047534 | 0.0 | 0.39 Comm | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.37 Output | 0.016591 | 0.016591 | 0.016591 | 0.0 | 0.14 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.01 Other | | 0.7026 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 995586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995586 -8.1844449 -8.1844449 -4.4068559 2.2703737 -3.0442685 -12.446673 -8.1844449 0 995600 -8.1845257 -8.1845257 -0.30947396 -1.0324044 1.4064238 -1.3024412 -8.1845257 0 995700 -8.184543 -8.184543 0.0068404046 -0.0021970901 -0.014404825 0.037123129 -8.184543 0 995800 -8.1845431 -8.1845431 0.044404858 0.084466255 0.066198013 -0.017449696 -8.1845431 0 995900 -8.1845431 -8.1845431 0.0024737822 0.0099502189 -0.00075341681 -0.0017754554 -8.1845431 0 996000 -8.1845431 -8.1845431 -0.001856163 -0.0012855548 -0.0035456139 -0.00073732035 -8.1845431 0 996100 -8.1845431 -8.1845431 2.2712709e-05 2.0190732e-05 2.4326239e-05 2.3621156e-05 -8.1845431 0 996188 -8.1845431 -8.1845431 1.8358271e-07 -1.8070783e-07 -6.7365592e-08 7.9882156e-07 -8.1845431 0 Loop time of 9.55798 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 = -8.18444492767 -8.18454311297 -8.18454311297 Force two-norm initial, final = 0.0357112 4.18534e-09 Force max component initial, final = 0.0334585 2.1474e-09 Final line search alpha, max atom move = 1 2.1474e-09 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2401 | 9.2401 | 9.2401 | 0.0 | 96.67 Neigh | 0.0463 | 0.0463 | 0.0463 | 0.0 | 0.48 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 0.45 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.01 Other | | 0.2268 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 996188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996188 -8.1873611 -8.1873611 -5.4570118 3.0104146 -3.9652761 -15.416174 -8.1873611 0 996200 -8.1874877 -8.1874877 -0.33685103 -0.52001759 0.015593918 -0.50612942 -8.1874877 0 996300 -8.1875143 -8.1875143 0.10080918 0.10988124 0.12292477 0.069621514 -8.1875143 0 996400 -8.1875153 -8.1875153 -0.10269994 -0.15289444 -0.071571384 -0.083634 -8.1875153 0 996500 -8.1875154 -8.1875154 0.0023732031 0.0013790395 -0.00082671959 0.0065672893 -8.1875154 0 996600 -8.1875154 -8.1875154 -0.022827592 -0.0096080834 -0.021742387 -0.037132306 -8.1875154 0 996700 -8.1875154 -8.1875154 0.01579839 0.0082110772 0.014901095 0.024282996 -8.1875154 0 996790 -8.1875154 -8.1875154 0.00051164064 0.00078685746 0.00021607134 0.00053199313 -8.1875154 0 Loop time of 9.6264 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18736112653 -8.18751542864 -8.18751542864 Force two-norm initial, final = 0.0444557 2.86418e-06 Force max component initial, final = 0.0414325 2.11407e-06 Final line search alpha, max atom move = 1 2.11407e-06 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0746 | 9.0746 | 9.0746 | 0.0 | 94.27 Neigh | 0.071473 | 0.071473 | 0.071473 | 0.0 | 0.74 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 1.05 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.017628 | 0.017628 | 0.017628 | 0.0 | 0.18 Other | | 0.3618 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 996790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996790 -8.1907514 -8.1907514 -6.2050676 3.7477574 -4.8763257 -17.486635 -8.1907514 0 996800 -8.1908949 -8.1908949 3.7955639 6.9931804 12.14195 -7.7484382 -8.1908949 0 996900 -8.1909539 -8.1909539 0.037542407 -0.047834648 0.064970161 0.095491708 -8.1909539 0 997000 -8.1909542 -8.1909542 0.086856961 -0.054729943 0.096471044 0.21882978 -8.1909542 0 997100 -8.1909543 -8.1909543 0.0080804859 0.00032559929 0.015970378 0.0079454808 -8.1909543 0 997200 -8.1909543 -8.1909543 -0.00088721919 -0.0033947727 -0.00039454665 0.0011276618 -8.1909543 0 997300 -8.1909543 -8.1909543 0.0001637391 0.00068821201 -0.00045952559 0.00026253087 -8.1909543 0 997400 -8.1909543 -8.1909543 0.00017241481 0.00019498078 0.00010500443 0.00021725921 -8.1909543 0 997496 -8.1909543 -8.1909543 -2.0355003e-09 4.5713141e-08 7.5324872e-08 -1.2714451e-07 -8.1909543 0 Loop time of 11.2837 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19075141154 -8.19095429068 -8.19095429068 Force two-norm initial, final = 0.0508565 1.03297e-08 Force max component initial, final = 0.0469853 2.17583e-09 Final line search alpha, max atom move = 0.5 1.08791e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.426 | 10.426 | 10.426 | 0.0 | 92.40 Neigh | 0.05012 | 0.05012 | 0.05012 | 0.0 | 0.44 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 1.32 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.01 Other | | 0.6573 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 997496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997496 -8.1943436 -8.1943436 -6.393335 4.5542785 -5.6656894 -18.068594 -8.1943436 0 997500 -8.1944121 -8.1944121 -5.6075795 0.29169938 10.609758 -27.724196 -8.1944121 0 997600 -8.194564 -8.194564 0.021044881 0.19654619 0.052429403 -0.18584095 -8.194564 0 997700 -8.1945643 -8.1945643 -0.034665172 0.025977583 -0.046069616 -0.083903484 -8.1945643 0 997800 -8.1945643 -8.1945643 -0.023523524 -0.029300827 -0.049474089 0.0082043442 -8.1945643 0 997900 -8.1945644 -8.1945644 0.016118617 0.028324316 -0.0065683911 0.026599927 -8.1945644 0 998000 -8.1945644 -8.1945644 0.005297787 0.0024952643 0.0085944954 0.0048036013 -8.1945644 0 998100 -8.1945644 -8.1945644 0.0045074879 0.0086399892 0.001310959 0.0035715155 -8.1945644 0 998173 -8.1945644 -8.1945644 -0.00054020765 -0.00042507884 -0.00016631697 -0.0010292271 -8.1945644 0 Loop time of 10.8235 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19434362467 -8.19456438582 -8.19456438582 Force two-norm initial, final = 0.0534042 3.20038e-06 Force max component initial, final = 0.0485352 2.76484e-06 Final line search alpha, max atom move = 1 2.76484e-06 Iterations, force evaluations = 677 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.163 | 10.163 | 10.163 | 0.0 | 93.90 Neigh | 0.02723 | 0.02723 | 0.02723 | 0.0 | 0.25 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.36 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.01 Other | | 0.4836 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 998173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998173 -8.1976674 -8.1976674 -5.7440948 5.369704 -6.258089 -16.343899 -8.1976674 0 998200 -8.1978359 -8.1978359 1.0744206 1.1329478 1.3227503 0.76756353 -8.1978359 0 998300 -8.1978507 -8.1978507 -0.21662542 -0.049910603 -0.25236239 -0.34760325 -8.1978507 0 998400 -8.1978508 -8.1978508 0.014713698 0.029501182 0.049150696 -0.034510783 -8.1978508 0 998500 -8.1978508 -8.1978508 0.00064345765 0.001231842 0.0042974071 -0.0035988762 -8.1978508 0 998600 -8.1978508 -8.1978508 1.5070681e-05 1.3309654e-05 1.2194926e-05 1.9707464e-05 -8.1978508 0 998651 -8.1978508 -8.1978508 -2.0950761e-07 -2.0132091e-06 7.6878841e-07 6.1589791e-07 -8.1978508 0 Loop time of 7.68521 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19766744269 -8.19785084784 -8.19785084784 Force two-norm initial, final = 0.050127 9.80693e-09 Force max component initial, final = 0.0438899 5.40387e-09 Final line search alpha, max atom move = 1 5.40387e-09 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2291 | 7.2291 | 7.2291 | 0.0 | 94.06 Neigh | 0.1264 | 0.1264 | 0.1264 | 0.0 | 1.64 Comm | 0.079547 | 0.079547 | 0.079547 | 0.0 | 1.04 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.01 Other | | 0.249 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 998651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998651 -8.2000148 -8.2000148 -3.9221655 6.0579072 -6.4914494 -11.332954 -8.2000148 0 998700 -8.2001021 -8.2001021 0.087002056 0.093798127 0.082993151 0.084214891 -8.2001021 0 998800 -8.2001044 -8.2001044 0.029059875 0.01496506 0.02196329 0.050251274 -8.2001044 0 998900 -8.2001046 -8.2001046 0.053598929 0.076935944 0.055702564 0.028158278 -8.2001046 0 999000 -8.2001047 -8.2001047 0.0020979697 0.028187903 0.039638855 -0.061532849 -8.2001047 0 999100 -8.2001048 -8.2001048 0.025494306 0.040128603 0.010228057 0.026126257 -8.2001048 0 999200 -8.2001048 -8.2001048 -0.0046195577 -0.0060783106 -0.0036934796 -0.004086883 -8.2001048 0 999300 -8.2001048 -8.2001048 0.00044816488 -2.932985e-06 0.0010680966 0.00027933104 -8.2001048 0 999400 -8.2001048 -8.2001048 -0.00017899539 -0.00014045372 -0.00024751397 -0.00014901847 -8.2001048 0 999419 -8.2001048 -8.2001048 -6.7047147e-06 -3.8202524e-05 3.8551343e-05 -2.0462962e-05 -8.2001048 0 Loop time of 12.1643 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20001481964 -8.2001048452 -8.2001048452 Force two-norm initial, final = 0.0392563 4.15484e-07 Force max component initial, final = 0.030426 1.03501e-07 Final line search alpha, max atom move = 0.5 5.17503e-08 Iterations, force evaluations = 768 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 93.06 Neigh | 0.026817 | 0.026817 | 0.026817 | 0.0 | 0.22 Comm | 0.16708 | 0.16708 | 0.16708 | 0.0 | 1.37 Output | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.01 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 0.6475 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 999419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999419 -8.2005298 -8.2005298 -0.66838615 6.5236967 -6.1704541 -2.3584011 -8.2005298 0 999500 -8.2005368 -8.2005368 -0.034363757 0.075329139 -0.22093714 0.042516729 -8.2005368 0 999600 -8.2005369 -8.2005369 0.00048254318 -0.00067862112 -8.1913013e-05 0.0022081637 -8.2005369 0 999700 -8.2005369 -8.2005369 0.0016775649 -0.0021025235 0.0025630112 0.004572207 -8.2005369 0 999800 -8.2005369 -8.2005369 -1.6013382e-05 -4.7253508e-05 -8.4259197e-05 8.3472558e-05 -8.2005369 0 999819 -8.2005369 -8.2005369 9.8647944e-05 0.00016834184 0.00012855549 -9.5350202e-07 -8.2005369 0 Loop time of 6.31282 on 1 procs for 400 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 = -8.20052980455 -8.20053689624 -8.20053689624 Force two-norm initial, final = 0.0249638 6.50813e-07 Force max component initial, final = 0.0175115 4.51776e-07 Final line search alpha, max atom move = 0.5 2.25888e-07 Iterations, force evaluations = 400 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0573 | 6.0573 | 6.0573 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034886 | 0.034886 | 0.034886 | 0.0 | 0.55 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.01 Other | | 0.2197 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 999819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999819 -8.1985608 -8.1985608 3.7148077 6.4138931 -5.2326063 9.9631364 -8.1985608 0 999900 -8.198624 -8.198624 -0.15170257 -0.43215074 -0.31546191 0.29250495 -8.198624 0 1000000 -8.1986241 -8.1986241 -0.0048225879 -0.001072731 -0.016924169 0.0035291363 -8.1986241 0 1000100 -8.1986241 -8.1986241 -0.00066129083 0.0034991039 -0.0035051685 -0.0019778079 -8.1986241 0 1000177 -8.1986241 -8.1986241 7.448171e-07 6.029556e-06 -1.7352353e-06 -2.0598694e-06 -8.1986241 0 Loop time of 5.68917 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19856078802 -8.19862409339 -8.19862409339 Force two-norm initial, final = 0.035289 1.82945e-07 Force max component initial, final = 0.0267433 3.58646e-08 Final line search alpha, max atom move = 0.5 1.79323e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2414 | 5.2414 | 5.2414 | 0.0 | 92.13 Neigh | 0.038114 | 0.038114 | 0.038114 | 0.0 | 0.67 Comm | 0.095408 | 0.095408 | 0.095408 | 0.0 | 1.68 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.01 Other | | 0.3133 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1000177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000177 -8.1941342 -8.1941342 8.3323069 5.6903132 -3.8539642 23.160572 -8.1941342 0 1000200 -8.1944138 -8.1944138 5.1759253 3.189855 2.7742518 9.563669 -8.1944138 0 1000300 -8.1944482 -8.1944482 0.15258868 0.23559169 0.06569098 0.15648337 -8.1944482 0 1000400 -8.1944483 -8.1944483 0.00035501486 0.0039947603 -0.0006288706 -0.0023008451 -8.1944483 0 1000500 -8.1944483 -8.1944483 -0.00027490806 0.00038578972 -0.00055343722 -0.00065707666 -8.1944483 0 1000532 -8.1944483 -8.1944483 -1.3619133e-07 -3.2732424e-06 6.1391879e-07 2.2507496e-06 -8.1944483 0 Loop time of 5.68727 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19413422076 -8.19444833743 -8.19444833743 Force two-norm initial, final = 0.0663502 1.84032e-07 Force max component initial, final = 0.062177 3.85373e-08 Final line search alpha, max atom move = 0.5 1.92687e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2881 | 5.2881 | 5.2881 | 0.0 | 92.98 Neigh | 0.054365 | 0.054365 | 0.054365 | 0.0 | 0.96 Comm | 0.071295 | 0.071295 | 0.071295 | 0.0 | 1.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.2726 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 1000532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000532 -8.1880298 -8.1880298 11.957837 4.3415624 -2.3730385 33.904987 -8.1880298 0 1000600 -8.188656 -8.188656 -0.20066997 -0.13401237 0.14279242 -0.61078995 -8.188656 0 1000700 -8.1886649 -8.1886649 0.034798591 0.095402688 0.046216966 -0.037223882 -8.1886649 0 1000800 -8.1886651 -8.1886651 0.024880482 0.036868687 0.022074504 0.015698255 -8.1886651 0 1000900 -8.1886651 -8.1886651 0.0020999676 0.0081177453 -2.0912292e-05 -0.0017969301 -8.1886651 0 1001000 -8.1886651 -8.1886651 0.00030100739 0.00072841688 0.00013865206 3.5953226e-05 -8.1886651 0 1001039 -8.1886651 -8.1886651 9.039435e-05 4.1215783e-05 0.00013752721 9.2440055e-05 -8.1886651 0 Loop time of 8.06415 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 = -8.18802983743 -8.18866505406 -8.18866505406 Force two-norm initial, final = 0.094227 4.59372e-07 Force max component initial, final = 0.0910503 3.69504e-07 Final line search alpha, max atom move = 1 3.69504e-07 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.811 | 7.811 | 7.811 | 0.0 | 96.86 Neigh | 0.11406 | 0.11406 | 0.11406 | 0.0 | 1.41 Comm | 0.081047 | 0.081047 | 0.081047 | 0.0 | 1.01 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.01 Other | | 0.05677 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1001039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001039 -8.1812689 -8.1812689 13.906995 2.7030191 -1.1642904 40.182255 -8.1812689 0 1001100 -8.1820931 -8.1820931 -0.48432605 -0.079874832 -0.52648955 -0.84661376 -8.1820931 0 1001200 -8.1821203 -8.1821203 -0.043608707 -0.30963757 -0.18720653 0.36601797 -8.1821203 0 1001300 -8.1821227 -8.1821227 0.087684135 0.1365565 0.094314516 0.032181393 -8.1821227 0 1001400 -8.1821229 -8.1821229 -0.087258406 -0.084359444 -0.073648306 -0.10376747 -8.1821229 0 1001500 -8.182123 -8.182123 -0.0094943673 -0.012708727 -0.015832514 5.8138658e-05 -8.182123 0 1001600 -8.182123 -8.182123 -0.0036225191 -0.014206304 -0.010601723 0.01394047 -8.182123 0 1001700 -8.182123 -8.182123 0.0053449367 0.00083886406 0.0023163149 0.012879631 -8.182123 0 1001800 -8.182123 -8.182123 0.00043593605 0.0011856034 0.00066757253 -0.00054536775 -8.182123 0 1001900 -8.182123 -8.182123 0.0001918994 0.00016719908 0.00028192704 0.00012657209 -8.182123 0 1001920 -8.182123 -8.182123 9.4835212e-05 6.5012873e-05 8.7364025e-05 0.00013212874 -8.182123 0 Loop time of 13.9804 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18126892426 -8.1821230101 -8.1821230101 Force two-norm initial, final = 0.110815 5.51641e-07 Force max component initial, final = 0.107957 3.54958e-07 Final line search alpha, max atom move = 1 3.54958e-07 Iterations, force evaluations = 881 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.21 | 13.21 | 13.21 | 0.0 | 94.49 Neigh | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.82 Comm | 0.20907 | 0.20907 | 0.20907 | 0.0 | 1.50 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 0.445 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1001920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001920 -8.1746188 -8.1746188 14.241483 1.0837073 -0.34401935 41.984762 -8.1746188 0 1002000 -8.1755102 -8.1755102 -0.72919917 -0.69019709 -0.47477719 -1.0226232 -8.1755102 0 1002100 -8.1755238 -8.1755238 0.10893804 -0.033167305 0.10186406 0.25811738 -8.1755238 0 1002200 -8.1755257 -8.1755257 -0.10125428 -0.25846116 0.05264696 -0.097948638 -8.1755257 0 1002300 -8.1755276 -8.1755276 -0.07320825 -0.040861086 -0.060357228 -0.11840643 -8.1755276 0 1002400 -8.1755278 -8.1755278 0.016546378 0.0035731083 0.014544933 0.031521094 -8.1755278 0 1002500 -8.1755278 -8.1755278 -0.0014329382 0.0016319988 -0.00022875957 -0.0057020539 -8.1755278 0 1002600 -8.1755278 -8.1755278 -5.7550758e-05 -7.7570726e-05 -0.00047302249 0.00037794094 -8.1755278 0 1002626 -8.1755278 -8.1755278 -6.6844961e-08 5.6279491e-06 -1.0210746e-06 -4.8074093e-06 -8.1755278 0 Loop time of 11.266 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17461876813 -8.17552783006 -8.17552783006 Force two-norm initial, final = 0.115513 2.1078e-07 Force max component initial, final = 0.112862 4.86152e-08 Final line search alpha, max atom move = 0.5 2.43076e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7702 | 9.7702 | 9.7702 | 0.0 | 86.72 Neigh | 0.14481 | 0.14481 | 0.14481 | 0.0 | 1.29 Comm | 0.34519 | 0.34519 | 0.34519 | 0.0 | 3.06 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.19 Other | | 0.9837 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1002626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002626 -8.1684983 -8.1684983 13.480255 -0.2181695 0.13835052 40.520584 -8.1684983 0 1002700 -8.1693161 -8.1693161 0.39422942 2.5625308 0.20358768 -1.5834302 -8.1693161 0 1002800 -8.1693353 -8.1693353 0.026448974 0.05322269 -0.144731 0.17085523 -8.1693353 0 1002900 -8.1693355 -8.1693355 0.013973173 0.022035966 0.011899811 0.0079837408 -8.1693355 0 1003000 -8.1693355 -8.1693355 -0.020013041 -0.036868516 -0.024048191 0.0008775854 -8.1693355 0 1003100 -8.1693355 -8.1693355 -0.00025900494 -0.00011734192 -0.00064269722 -1.6975693e-05 -8.1693355 0 1003200 -8.1693355 -8.1693355 -6.1225692e-06 -0.00019215467 2.7041234e-05 0.00014674573 -8.1693355 0 1003206 -8.1693355 -8.1693355 1.1357166e-05 1.5193839e-05 -1.1758484e-05 3.0636144e-05 -8.1693355 0 Loop time of 9.29325 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16849830196 -8.16933551295 -8.16933551295 Force two-norm initial, final = 0.111435 1.0421e-07 Force max component initial, final = 0.10899 8.24003e-08 Final line search alpha, max atom move = 1 8.24003e-08 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8958 | 8.8958 | 8.8958 | 0.0 | 95.72 Neigh | 0.12571 | 0.12571 | 0.12571 | 0.0 | 1.35 Comm | 0.071888 | 0.071888 | 0.071888 | 0.0 | 0.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.23 Other | | 0.1781 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 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 : 1003206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003206 -8.1630817 -8.1630817 12.193777 -0.98389508 0.38470482 37.18052 -8.1630817 0 1003300 -8.1637731 -8.1637731 0.4583057 0.69532009 1.6135445 -0.93394746 -8.1637731 0 1003400 -8.1637849 -8.1637849 0.20924349 0.4265486 0.19603555 0.0051463335 -8.1637849 0 1003500 -8.1637851 -8.1637851 0.0034026952 0.00044123961 -0.017209134 0.02697598 -8.1637851 0 1003600 -8.1637852 -8.1637852 -0.00057526157 -0.0026206007 -0.0015200143 0.0024148303 -8.1637852 0 1003700 -8.1637852 -8.1637852 -0.003318126 -0.0053297649 -0.004781949 0.00015733589 -8.1637852 0 1003800 -8.1637852 -8.1637852 -0.00052072794 -0.00037266883 -0.00046263415 -0.00072688083 -8.1637852 0 1003900 -8.1637852 -8.1637852 -0.00032694515 -0.00017787879 0.00010961364 -0.00091257029 -8.1637852 0 1004000 -8.1637852 -8.1637852 -1.2890244e-05 -3.5645438e-05 -2.3176478e-05 2.0151183e-05 -8.1637852 0 1004078 -8.1637852 -8.1637852 -3.6863934e-08 6.6101374e-09 -1.8981076e-09 -1.1530383e-07 -8.1637852 0 Loop time of 13.8697 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16308165512 -8.16378515241 -8.16378515241 Force two-norm initial, final = 0.102277 5.10326e-10 Force max component initial, final = 0.100065 3.10314e-10 Final line search alpha, max atom move = 1 3.10314e-10 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 93.81 Neigh | 0.055148 | 0.055148 | 0.055148 | 0.0 | 0.40 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 1.21 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 0.01 Other | | 0.6346 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1004078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004078 -8.1650501 -8.1650501 -2.4913176 -0.55559907 0.76221775 -7.6805715 -8.1650501 0 1004100 -8.1650817 -8.1650817 -0.38218007 0.13736018 -0.86478575 -0.41911463 -8.1650817 0 1004200 -8.1650862 -8.1650862 0.049437347 0.097114756 -0.016974396 0.068171683 -8.1650862 0 1004300 -8.1650862 -8.1650862 0.0070102743 0.0079568823 -0.010620138 0.023694078 -8.1650862 0 1004400 -8.1650863 -8.1650863 -0.018256177 -0.046984718 0.001972223 -0.0097560371 -8.1650863 0 1004500 -8.1650863 -8.1650863 -0.005079085 -0.0040681981 -0.0023505798 -0.0088184772 -8.1650863 0 1004600 -8.1650863 -8.1650863 -0.0003213359 -0.00054163928 -0.0003552579 -6.7110522e-05 -8.1650863 0 1004700 -8.1650863 -8.1650863 -2.0021221e-06 -4.4231224e-08 -3.46198e-06 -2.5001549e-06 -8.1650863 0 1004800 -8.1650863 -8.1650863 -3.1826859e-07 -4.9497133e-07 -4.5086181e-07 -8.972626e-09 -8.1650863 0 1004815 -8.1650863 -8.1650863 -1.602508e-08 3.2786699e-07 -1.2112947e-07 -2.5481276e-07 -8.1650863 0 Loop time of 11.6461 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 = -8.16505013447 -8.16508627124 -8.16508627124 Force two-norm initial, final = 0.0212783 1.18711e-09 Force max component initial, final = 0.0206825 8.82779e-10 Final line search alpha, max atom move = 1 8.82779e-10 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.95 | 10.95 | 10.95 | 0.0 | 94.02 Neigh | 0.023 | 0.023 | 0.023 | 0.0 | 0.20 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 1.46 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.15 Other | | 0.485 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1004815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004815 -8.1597182 -8.1597182 10.595023 -1.4752686 0.64451524 32.615823 -8.1597182 0 1004900 -8.1602592 -8.1602592 -0.0091310712 -0.25090776 0.54680484 -0.3232903 -8.1602592 0 1005000 -8.1602633 -8.1602633 -0.017417454 -0.31987792 0.22988478 0.037740785 -8.1602633 0 1005100 -8.1602644 -8.1602644 -0.034045563 0.011174075 -0.15836092 0.045050161 -8.1602644 0 1005200 -8.160265 -8.160265 -0.043721929 -0.0020112569 -0.02048894 -0.10866559 -8.160265 0 1005300 -8.1602651 -8.1602651 0.00013306706 0.00059865807 0.0012940503 -0.0014935072 -8.1602651 0 1005397 -8.1602651 -8.1602651 0.00033225919 0.00050209641 0.0007046419 -0.00020996073 -8.1602651 0 Loop time of 9.27547 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15971821587 -8.16026506886 -8.16026506886 Force two-norm initial, final = 0.0897872 2.66376e-06 Force max component initial, final = 0.0878172 1.89808e-06 Final line search alpha, max atom move = 1 1.89808e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7775 | 8.7775 | 8.7775 | 0.0 | 94.63 Neigh | 0.095909 | 0.095909 | 0.095909 | 0.0 | 1.03 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 1.73 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.01 Other | | 0.2398 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1005397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005397 -8.155775 -8.155775 9.0310288 -1.5774531 0.63453522 28.036004 -8.155775 0 1005400 -8.1558065 -8.1558065 6.4744793 3.5961818 2.8658725 12.961383 -8.1558065 0 1005500 -8.156182 -8.156182 0.19435248 0.30961933 -0.097056095 0.3704942 -8.156182 0 1005600 -8.1561826 -8.1561826 -0.0025754303 -0.0043864404 -0.0055931055 0.002253255 -8.1561826 0 1005678 -8.1561826 -8.1561826 7.1652992e-05 0.00012670803 0.00011246802 -2.421707e-05 -8.1561826 0 Loop time of 4.47613 on 1 procs for 281 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15577497477 -8.15618264662 -8.15618264662 Force two-norm initial, final = 0.0772214 5.35432e-07 Force max component initial, final = 0.0755241 3.41498e-07 Final line search alpha, max atom move = 1 3.41498e-07 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2144 | 4.2144 | 4.2144 | 0.0 | 94.15 Neigh | 0.0067189 | 0.0067189 | 0.0067189 | 0.0 | 0.15 Comm | 0.051667 | 0.051667 | 0.051667 | 0.0 | 1.15 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.2026 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1005678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005678 -8.1525434 -8.1525434 7.464382 -1.4854923 0.57584093 23.302797 -8.1525434 0 1005700 -8.1527922 -8.1527922 -1.9397026 -2.4438189 -1.2892826 -2.0860061 -8.1527922 0 1005800 -8.1528284 -8.1528284 0.14541152 0.24447685 0.23114508 -0.039387384 -8.1528284 0 1005900 -8.1528285 -8.1528285 -0.046274646 -0.035247024 0.0049659495 -0.10854286 -8.1528285 0 1006000 -8.1528286 -8.1528286 -0.041679604 -0.079011076 -0.051244649 0.0052169131 -8.1528286 0 1006100 -8.1528286 -8.1528286 0.00032200001 0.00068235554 -0.0016245843 0.0019082288 -8.1528286 0 1006200 -8.1528286 -8.1528286 -0.00054710429 -0.00016636146 -0.0014179803 -5.6971114e-05 -8.1528286 0 1006300 -8.1528286 -8.1528286 -0.00059444338 -0.0011725985 -0.0011564585 0.00054572678 -8.1528286 0 1006384 -8.1528286 -8.1528286 2.0666598e-07 9.6827805e-08 -1.0501687e-06 1.5733388e-06 -8.1528286 0 Loop time of 11.2206 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15254341145 -8.15282856375 -8.15282856375 Force two-norm initial, final = 0.0642127 3.44592e-07 Force max component initial, final = 0.0628017 6.55693e-08 Final line search alpha, max atom move = 0.5 3.27847e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 94.94 Neigh | 0.0067599 | 0.0067599 | 0.0067599 | 0.0 | 0.06 Comm | 0.067578 | 0.067578 | 0.067578 | 0.0 | 0.60 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.01 Other | | 0.4918 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1006384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006384 -8.1499871 -8.1499871 5.8992235 -1.3267251 0.47882291 18.545573 -8.1499871 0 1006400 -8.1501418 -8.1501418 -0.35330752 0.053535701 -0.52188941 -0.59156885 -8.1501418 0 1006500 -8.1501706 -8.1501706 0.0023576694 0.022673758 -0.027918665 0.012317915 -8.1501706 0 1006600 -8.1501707 -8.1501707 0.012064532 0.0010064807 0.030562382 0.0046247317 -8.1501707 0 1006700 -8.1501707 -8.1501707 -0.0019526231 -0.0031673119 -0.0013155906 -0.0013749669 -8.1501707 0 1006736 -8.1501707 -8.1501707 -7.8423122e-05 8.3079997e-05 -0.00048643758 0.00016808822 -8.1501707 0 Loop time of 5.6035 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14998708134 -8.15017070689 -8.15017070689 Force two-norm initial, final = 0.0511342 2.16096e-06 Force max component initial, final = 0.0499999 1.31183e-06 Final line search alpha, max atom move = 1 1.31183e-06 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3468 | 5.3468 | 5.3468 | 0.0 | 95.42 Neigh | 0.027153 | 0.027153 | 0.027153 | 0.0 | 0.48 Comm | 0.095235 | 0.095235 | 0.095235 | 0.0 | 1.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.1334 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1006736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006736 -8.1480657 -8.1480657 4.3905708 -1.126543 0.36171041 13.936545 -8.1480657 0 1006800 -8.14817 -8.14817 0.15604921 0.16077787 0.021377702 0.28599207 -8.14817 0 1006900 -8.1481713 -8.1481713 -0.0012140608 -0.018627088 0.004433219 0.010551686 -8.1481713 0 1007000 -8.1481714 -8.1481714 -0.0023502126 -0.0064882285 0.0070160673 -0.0075784765 -8.1481714 0 1007100 -8.1481714 -8.1481714 -0.0020536283 -0.0021393946 -0.0018779656 -0.0021435246 -8.1481714 0 1007200 -8.1481714 -8.1481714 8.181675e-05 7.4229803e-05 0.00010955394 6.1666503e-05 -8.1481714 0 1007300 -8.1481714 -8.1481714 1.2997365e-05 1.0974687e-05 1.580204e-05 1.2215369e-05 -8.1481714 0 1007400 -8.1481714 -8.1481714 2.3608343e-07 3.6772751e-07 9.5012801e-08 2.4550997e-07 -8.1481714 0 1007441 -8.1481714 -8.1481714 1.023806e-09 -3.685147e-08 1.9805581e-08 2.0117308e-08 -8.1481714 0 Loop time of 11.2109 on 1 procs for 705 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 = -8.14806567945 -8.14817137275 -8.14817137275 Force two-norm initial, final = 0.0384554 1.50017e-10 Force max component initial, final = 0.0375855 9.94102e-11 Final line search alpha, max atom move = 0.5 4.97051e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 92.80 Neigh | 0.046245 | 0.046245 | 0.046245 | 0.0 | 0.41 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 1.30 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.6138 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1007441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007441 -8.14675 -8.14675 3.0109582 -0.78434346 0.2632611 9.5539569 -8.14675 0 1007500 -8.1467977 -8.1467977 0.22674647 0.21542278 0.20058416 0.26423247 -8.1467977 0 1007600 -8.1468003 -8.1468003 0.18735361 0.012009388 0.26817242 0.28187903 -8.1468003 0 1007700 -8.1468004 -8.1468004 -0.017140559 0.026695219 -0.024434307 -0.05368259 -8.1468004 0 1007800 -8.1468005 -8.1468005 -0.012346291 0.015843138 -0.014792112 -0.038089899 -8.1468005 0 1007900 -8.1468005 -8.1468005 -0.0014903943 0.0050668496 -0.00708645 -0.0024515826 -8.1468005 0 1008000 -8.1468005 -8.1468005 -0.0010577628 0.00092895791 -0.0045271599 0.00042491356 -8.1468005 0 1008100 -8.1468005 -8.1468005 -0.00066099327 -0.00064807799 -0.0016838097 0.00034890787 -8.1468005 0 1008157 -8.1468005 -8.1468005 3.0986017e-06 8.1940307e-06 -9.4380159e-06 1.053979e-05 -8.1468005 0 Loop time of 11.3527 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14674997243 -8.14680050783 -8.14680050783 Force two-norm initial, final = 0.0263671 4.87032e-07 Force max component initial, final = 0.0257722 1.04324e-07 Final line search alpha, max atom move = 0.5 5.21619e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 93.24 Neigh | 0.0039961 | 0.0039961 | 0.0039961 | 0.0 | 0.04 Comm | 0.18125 | 0.18125 | 0.18125 | 0.0 | 1.60 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.04237 | 0.04237 | 0.04237 | 0.0 | 0.37 Other | | 0.5401 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 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 : 1008157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008157 -8.1460142 -8.1460142 1.6567824 -0.47034174 0.16959 5.271099 -8.1460142 0 1008200 -8.1460291 -8.1460291 0.16469704 0.15151481 0.19956829 0.14300803 -8.1460291 0 1008300 -8.1460298 -8.1460298 0.044732501 0.10768626 -0.031636498 0.058147736 -8.1460298 0 1008400 -8.1460299 -8.1460299 0.049275097 0.056195565 0.04536894 0.046260786 -8.1460299 0 1008500 -8.14603 -8.14603 0.040045276 0.031439528 0.053077686 0.035618614 -8.14603 0 1008600 -8.1460301 -8.1460301 -0.0026712251 0.00099837568 9.063384e-06 -0.0090211144 -8.1460301 0 1008655 -8.1460301 -8.1460301 8.4101428e-06 2.7958843e-05 4.1685474e-05 -4.4413889e-05 -8.1460301 0 Loop time of 7.90143 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14601424646 -8.14603011905 -8.14603011905 Force two-norm initial, final = 0.0145637 2.1319e-07 Force max component initial, final = 0.0142214 1.19829e-07 Final line search alpha, max atom move = 1 1.19829e-07 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1349 | 7.1349 | 7.1349 | 0.0 | 90.30 Neigh | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.29 Comm | 0.16933 | 0.16933 | 0.16933 | 0.0 | 2.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.27 Other | | 0.5526 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1008655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008655 -8.1458436 -8.1458436 0.39325632 -0.12542443 0.065958586 1.2392348 -8.1458436 0 1008700 -8.1458445 -8.1458445 0.0065557231 0.0287265 0.016280513 -0.025339843 -8.1458445 0 1008800 -8.1458445 -8.1458445 0.0025199382 0.0023494627 0.0026162441 0.0025941078 -8.1458445 0 1008900 -8.1458445 -8.1458445 3.3686454e-05 -0.0013183216 0.00086186997 0.00055751096 -8.1458445 0 1008975 -8.1458445 -8.1458445 -0.00024408039 -0.00077209647 0.00047986454 -0.00044000925 -8.1458445 0 Loop time of 5.07024 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14584362023 -8.14584452763 -8.14584452763 Force two-norm initial, final = 0.00343217 2.80817e-06 Force max component initial, final = 0.00334377 2.08336e-06 Final line search alpha, max atom move = 1 2.08336e-06 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.945 | 4.945 | 4.945 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 0.55 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.01 Other | | 0.09656 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1008975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008975 -8.1462346 -8.1462346 -0.87336101 0.14414779 -0.062492239 -2.7017386 -8.1462346 0 1009000 -8.1462386 -8.1462386 0.22638202 0.508551 -0.33176816 0.50236322 -8.1462386 0 1009100 -8.1462389 -8.1462389 0.00060577162 0.0011868049 0.00025285343 0.00037765653 -8.1462389 0 1009200 -8.1462389 -8.1462389 0.0003578058 -5.6846705e-05 0.0013286465 -0.00019838244 -8.1462389 0 1009227 -8.1462389 -8.1462389 -4.4651428e-05 -6.1708302e-05 -0.00029854129 0.00022629531 -8.1462389 0 Loop time of 3.98943 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14623463562 -8.1462388978 -8.1462388978 Force two-norm initial, final = 0.00744111 1.02589e-06 Force max component initial, final = 0.00729014 8.0552e-07 Final line search alpha, max atom move = 1 8.0552e-07 Iterations, force evaluations = 252 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6653 | 3.6653 | 3.6653 | 0.0 | 91.88 Neigh | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.54 Comm | 0.11119 | 0.11119 | 0.11119 | 0.0 | 2.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.01 Other | | 0.1906 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1009227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009227 -8.1472001 -8.1472001 -2.1166246 0.44796668 -0.17535814 -6.6224824 -8.1472001 0 1009300 -8.1472257 -8.1472257 -0.081906191 0.039220475 0.051934563 -0.33687361 -8.1472257 0 1009400 -8.147226 -8.147226 -0.0046981672 -0.019540721 -0.0072908359 0.012737055 -8.147226 0 1009500 -8.147226 -8.147226 -0.00014327608 -3.9448372e-05 2.5967044e-05 -0.00041634692 -8.147226 0 1009582 -8.147226 -8.147226 1.7917884e-10 -1.296207e-08 9.111466e-08 -7.7615054e-08 -8.147226 0 Loop time of 5.65793 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14720014222 -8.14722602797 -8.14722602797 Force two-norm initial, final = 0.018252 2.8574e-08 Force max component initial, final = 0.0178686 6.09416e-09 Final line search alpha, max atom move = 0.5 3.04708e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3072 | 5.3072 | 5.3072 | 0.0 | 93.80 Neigh | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 0.05 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 0.24 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.01 Other | | 0.3337 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1009582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009582 -8.1487606 -8.1487606 -3.2862948 0.77120496 -0.25474058 -10.375349 -8.1487606 0 1009600 -8.1488146 -8.1488146 -1.4167247 -0.85964799 -2.9627339 -0.42779226 -8.1488146 0 1009700 -8.1488246 -8.1488246 -0.16429917 -0.051102266 -0.26304827 -0.17874697 -8.1488246 0 1009800 -8.1488256 -8.1488256 0.070416182 0.019342025 0.11624339 0.075663126 -8.1488256 0 1009900 -8.1488257 -8.1488257 -0.017995147 0.032755471 -0.057746481 -0.028994432 -8.1488257 0 1010000 -8.1488258 -8.1488258 -0.0039700687 -0.0066508914 -0.0044616668 -0.00079764796 -8.1488258 0 1010100 -8.1488258 -8.1488258 0.0041616938 -2.0167461e-05 0.0015448555 0.010960393 -8.1488258 0 1010200 -8.1488258 -8.1488258 0.00025830873 0.00048745664 0.00051688318 -0.00022941362 -8.1488258 0 1010298 -8.1488258 -8.1488258 4.9187055e-07 -2.3375361e-08 1.269898e-06 2.2908901e-07 -8.1488258 0 Loop time of 11.4537 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14876063431 -8.14882578802 -8.14882578802 Force two-norm initial, final = 0.0286119 2.78728e-08 Force max component initial, final = 0.027991 7.72154e-09 Final line search alpha, max atom move = 0.5 3.86077e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 96.30 Neigh | 0.02449 | 0.02449 | 0.02449 | 0.0 | 0.21 Comm | 0.067705 | 0.067705 | 0.067705 | 0.0 | 0.59 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.16 Other | | 0.3135 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1010298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010298 -8.1509422 -8.1509422 -4.4661177 1.0199991 -0.33542151 -14.082931 -8.1509422 0 1010300 -8.1509483 -8.1509483 -1.4089071 -1.8506107 -1.8549657 -0.52114478 -8.1509483 0 1010400 -8.1510631 -8.1510631 -0.17967988 -0.30248879 -0.1454193 -0.091131561 -8.1510631 0 1010500 -8.1510639 -8.1510639 0.079770343 -0.033356623 0.11312168 0.15954597 -8.1510639 0 1010600 -8.1510644 -8.1510644 -0.13083963 -0.13557198 -0.23608953 -0.020857384 -8.1510644 0 1010700 -8.1510648 -8.1510648 0.0076255227 0.013077911 0.018217346 -0.0084186897 -8.1510648 0 1010800 -8.1510648 -8.1510648 0.0073419214 0.0058090513 0.010416398 0.0058003152 -8.1510648 0 1010900 -8.1510648 -8.1510648 0.0057270846 0.0017011668 0.0055115856 0.0099685014 -8.1510648 0 1011000 -8.1510648 -8.1510648 -0.00077030283 -0.00092882738 -0.00071094972 -0.00067113139 -8.1510648 0 1011100 -8.1510648 -8.1510648 -0.0001851014 -0.00021713142 -0.00020024925 -0.00013792353 -8.1510648 0 1011138 -8.1510648 -8.1510648 -0.00011258675 -8.8201874e-05 -6.361025e-05 -0.00018594812 -8.1510648 0 Loop time of 13.3678 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 = -8.15094215206 -8.1510648248 -8.1510648248 Force two-norm initial, final = 0.0388332 6.18974e-07 Force max component initial, final = 0.0379861 5.01557e-07 Final line search alpha, max atom move = 1 5.01557e-07 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.654 | 12.654 | 12.654 | 0.0 | 94.66 Neigh | 0.023225 | 0.023225 | 0.023225 | 0.0 | 0.17 Comm | 0.084554 | 0.084554 | 0.084554 | 0.0 | 0.63 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.01 Other | | 0.6037 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1011138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011138 -8.1537742 -8.1537742 -5.6756838 1.1429533 -0.41986488 -17.75014 -8.1537742 0 1011200 -8.1539686 -8.1539686 -0.073121451 -0.21192993 0.10194316 -0.10937758 -8.1539686 0 1011300 -8.1539729 -8.1539729 0.00014628523 -0.042273447 -0.011233643 0.053945945 -8.1539729 0 1011400 -8.1539731 -8.1539731 0.0030214416 0.088582453 -0.02905899 -0.050459138 -8.1539731 0 1011500 -8.1539731 -8.1539731 0.0033925562 -0.0021555964 0.0093650256 0.0029682394 -8.1539731 0 1011600 -8.1539731 -8.1539731 -0.0023399287 -0.0014965111 -0.0012973298 -0.0042259453 -8.1539731 0 1011700 -8.1539731 -8.1539731 -0.00067399064 -0.001529471 5.321937e-05 -0.00054572033 -8.1539731 0 1011800 -8.1539731 -8.1539731 5.2174849e-05 -7.3879583e-06 -0.00015383171 0.00031774422 -8.1539731 0 1011900 -8.1539731 -8.1539731 4.181337e-05 7.7462422e-05 7.5462474e-05 -2.7484784e-05 -8.1539731 0 1012000 -8.1539731 -8.1539731 1.5117717e-05 3.0309504e-06 1.0015745e-05 3.2306456e-05 -8.1539731 0 1012100 -8.1539731 -8.1539731 -1.6553419e-07 -4.2142293e-07 -2.8531875e-07 2.1013912e-07 -8.1539731 0 1012194 -8.1539731 -8.1539731 2.0879085e-12 -7.9244934e-10 5.0556676e-10 2.931463e-10 -8.1539731 0 Loop time of 16.8038 on 1 procs for 1056 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 = -8.15377416598 -8.15397313631 -8.15397313631 Force two-norm initial, final = 0.0489209 2.97866e-12 Force max component initial, final = 0.047865 2.13614e-12 Final line search alpha, max atom move = 0.5 1.06807e-12 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.938 | 15.938 | 15.938 | 0.0 | 94.85 Neigh | 0.044787 | 0.044787 | 0.044787 | 0.0 | 0.27 Comm | 0.23521 | 0.23521 | 0.23521 | 0.0 | 1.40 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.01 Other | | 0.5834 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1012194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012194 -8.15729 -8.15729 -6.8436191 1.2549473 -0.47226412 -21.31354 -8.15729 0 1012200 -8.1574819 -8.1574819 0.84758631 1.9310884 2.0516012 -1.4399307 -8.1574819 0 1012300 -8.1575743 -8.1575743 0.39203119 0.1392453 0.47528891 0.56155936 -8.1575743 0 1012400 -8.1575788 -8.1575788 0.13750629 -0.010602072 0.2898263 0.13329465 -8.1575788 0 1012500 -8.1575806 -8.1575806 -0.34184791 -0.29145183 -0.24945108 -0.48464082 -8.1575806 0 1012600 -8.1575826 -8.1575826 0.12561808 0.25425324 0.025529807 0.097071193 -8.1575826 0 1012700 -8.1575828 -8.1575828 0.083734144 0.020019781 0.15079678 0.080385874 -8.1575828 0 1012800 -8.1575828 -8.1575828 0.02046935 0.029992736 0.0089213173 0.022493995 -8.1575828 0 1012900 -8.1575828 -8.1575828 0.0065255495 -0.010517672 -0.00013863332 0.030232954 -8.1575828 0 1013000 -8.1575828 -8.1575828 0.00015186089 0.00032611928 0.00064271358 -0.00051325019 -8.1575828 0 1013100 -8.1575828 -8.1575828 -0.00056598261 -0.0010409247 -0.0012320973 0.00057507421 -8.1575828 0 1013200 -8.1575828 -8.1575828 6.3962317e-06 1.9994876e-06 9.017107e-06 8.1721005e-06 -8.1575828 0 1013300 -8.1575828 -8.1575828 -8.0354305e-08 -3.7777918e-07 -3.6805983e-07 5.0477609e-07 -8.1575828 0 1013302 -8.1575828 -8.1575828 1.51185e-06 1.8119138e-06 1.7558507e-06 9.677855e-07 -8.1575828 0 Loop time of 17.5936 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15729000392 -8.15758282646 -8.15758282646 Force two-norm initial, final = 0.0587219 7.44217e-09 Force max component initial, final = 0.0574547 4.88221e-09 Final line search alpha, max atom move = 1 4.88221e-09 Iterations, force evaluations = 1108 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.877 | 16.877 | 16.877 | 0.0 | 95.93 Neigh | 0.0093794 | 0.0093794 | 0.0093794 | 0.0 | 0.05 Comm | 0.17921 | 0.17921 | 0.17921 | 0.0 | 1.02 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0023718 | 0.0023718 | 0.0023718 | 0.0 | 0.01 Other | | 0.5252 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1013302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013302 -8.1615161 -8.1615161 -8.0007563 1.2384283 -0.50629141 -24.734406 -8.1615161 0 1013400 -8.1619142 -8.1619142 0.094867826 0.030464702 0.37675045 -0.12261167 -8.1619142 0 1013500 -8.1619183 -8.1619183 -0.077725317 -0.10678036 -0.031442253 -0.094953332 -8.1619183 0 1013600 -8.1619186 -8.1619186 -0.16696313 -0.20961074 -0.13787292 -0.15340575 -8.1619186 0 1013700 -8.1619188 -8.1619188 0.0097175073 0.092184717 -0.049432345 -0.01359985 -8.1619188 0 1013800 -8.1619188 -8.1619188 0.0003836504 0.0062080719 0.0049064546 -0.0099635753 -8.1619188 0 1013900 -8.1619188 -8.1619188 0.0027860743 0.0045816829 0.0038550029 -7.8462831e-05 -8.1619188 0 1014000 -8.1619188 -8.1619188 4.9210914e-05 0.00048729293 0.00058362381 -0.000923284 -8.1619188 0 1014075 -8.1619188 -8.1619188 0.00036983632 0.00066594163 0.00074928585 -0.00030571853 -8.1619188 0 Loop time of 12.3297 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 = -8.161516072 -8.16191876685 -8.16191876685 Force two-norm initial, final = 0.068113 2.83302e-06 Force max component initial, final = 0.0666495 2.01819e-06 Final line search alpha, max atom move = 1 2.01819e-06 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 92.78 Neigh | 0.032389 | 0.032389 | 0.032389 | 0.0 | 0.26 Comm | 0.18417 | 0.18417 | 0.18417 | 0.0 | 1.49 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.01 Other | | 0.6717 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1014075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014075 -8.1664602 -8.1664602 -9.1222788 1.0496796 -0.51530042 -27.901216 -8.1664602 0 1014100 -8.1669357 -8.1669357 -1.43134 -1.6846449 -0.52984973 -2.0795253 -8.1669357 0 1014200 -8.1669813 -8.1669813 -0.20756997 -0.91988351 0.07687625 0.22029736 -8.1669813 0 1014300 -8.1669818 -8.1669818 -0.0051439378 -0.053169441 0.042866005 -0.0051283768 -8.1669818 0 1014400 -8.1669819 -8.1669819 0.0046083011 -0.00048910409 0.013950665 0.00036334206 -8.1669819 0 1014500 -8.1669819 -8.1669819 0.0033867736 0.0063792238 0.0051379447 -0.0013568476 -8.1669819 0 1014596 -8.1669819 -8.1669819 -2.075413e-05 -1.385465e-05 -1.1646312e-05 -3.6761427e-05 -8.1669819 0 Loop time of 8.36281 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 = -8.16646023765 -8.16698186012 -8.16698186012 Force two-norm initial, final = 0.0767873 1.22931e-07 Force max component initial, final = 0.0751479 9.90131e-08 Final line search alpha, max atom move = 1 9.90131e-08 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8088 | 7.8088 | 7.8088 | 0.0 | 93.38 Neigh | 0.052315 | 0.052315 | 0.052315 | 0.0 | 0.63 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 1.51 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.01 Other | | 0.3744 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014596 -8.1720758 -8.1720758 -10.052235 0.67184785 -0.4136492 -30.414904 -8.1720758 0 1014600 -8.1723471 -8.1723471 2.87766 16.437443 24.974724 -32.779187 -8.1723471 0 1014700 -8.1727067 -8.1727067 -0.16078914 0.021657499 -0.2364705 -0.26755442 -8.1727067 0 1014800 -8.1727077 -8.1727077 -0.00036671135 -0.050469599 0.050044296 -0.00067483125 -8.1727077 0 1014900 -8.1727079 -8.1727079 0.041052379 0.01831504 0.006727112 0.098114986 -8.1727079 0 1015000 -8.1727079 -8.1727079 0.015888023 0.023504962 0.022648252 0.0015108551 -8.1727079 0 1015100 -8.1727079 -8.1727079 0.014000461 0.0083205936 0.0083380815 0.025342708 -8.1727079 0 1015200 -8.1727079 -8.1727079 1.3970895e-06 -0.00072598896 -0.00067138845 0.0014015687 -8.1727079 0 1015300 -8.1727079 -8.1727079 -2.1679817e-06 -8.5803433e-06 -9.0946713e-06 1.1171069e-05 -8.1727079 0 Loop time of 11.2259 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17207577568 -8.1727079237 -8.1727079237 Force two-norm initial, final = 0.0836671 9.12253e-08 Force max component initial, final = 0.0818756 3.0073e-08 Final line search alpha, max atom move = 0.5 1.50365e-08 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 94.33 Neigh | 0.082277 | 0.082277 | 0.082277 | 0.0 | 0.73 Comm | 0.15729 | 0.15729 | 0.15729 | 0.0 | 1.40 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.3948 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1015300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015300 -8.1782105 -8.1782105 -10.680517 0.0097613155 -0.17131194 -31.880002 -8.1782105 0 1015400 -8.1789151 -8.1789151 -0.31220123 -0.30831295 0.53321733 -1.1615081 -8.1789151 0 1015500 -8.1789172 -8.1789172 -0.090371452 -0.07701114 -0.161916 -0.032187214 -8.1789172 0 1015600 -8.1789173 -8.1789173 -0.0020215716 0.013047236 -0.0046519284 -0.014460022 -8.1789173 0 1015700 -8.1789174 -8.1789174 -0.0003439911 -0.0015970647 0.0026635205 -0.0020984291 -8.1789174 0 1015800 -8.1789174 -8.1789174 -0.0012379488 -0.0038913342 -0.00016813439 0.00034562231 -8.1789174 0 1015835 -8.1789174 -8.1789174 0.00077731216 0.00088154012 0.00093584861 0.00051454776 -8.1789174 0 Loop time of 8.58912 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 = -8.17821045798 -8.17891735198 -8.17891735198 Force two-norm initial, final = 0.0876794 3.81854e-06 Force max component initial, final = 0.0857718 2.51658e-06 Final line search alpha, max atom move = 1 2.51658e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7707 | 7.7707 | 7.7707 | 0.0 | 90.47 Neigh | 0.075937 | 0.075937 | 0.075937 | 0.0 | 0.88 Comm | 0.098303 | 0.098303 | 0.098303 | 0.0 | 1.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.01 Other | | 0.6429 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1015835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015835 -8.1845385 -8.1845385 -10.773228 -1.0171953 0.29334541 -31.595834 -8.1845385 0 1015900 -8.1852253 -8.1852253 -0.37382116 -0.20338079 -0.72172958 -0.19635311 -8.1852253 0 1016000 -8.1852414 -8.1852414 0.19127068 0.38177817 -0.064712039 0.25674591 -8.1852414 0 1016100 -8.185242 -8.185242 0.026512924 -0.018001489 0.056554027 0.040986234 -8.185242 0 1016200 -8.1852421 -8.1852421 0.039810304 0.098048562 0.035376279 -0.013993927 -8.1852421 0 1016300 -8.1852421 -8.1852421 0.0092893774 -0.030773897 0.047949044 0.010692985 -8.1852421 0 1016400 -8.1852422 -8.1852422 -0.0062919374 -0.0020836147 -0.010368211 -0.0064239868 -8.1852422 0 1016500 -8.1852422 -8.1852422 7.6685007e-05 -0.00022938892 0.00048030597 -2.0862027e-05 -8.1852422 0 1016541 -8.1852422 -8.1852422 -1.9168291e-07 8.2149241e-08 -2.6367281e-07 -3.9352517e-07 -8.1852422 0 Loop time of 11.3258 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18453847529 -8.18524215323 -8.18524215323 Force two-norm initial, final = 0.0869571 1.56673e-07 Force max component initial, final = 0.0849588 3.37601e-08 Final line search alpha, max atom move = 0.5 1.688e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 94.70 Neigh | 0.15797 | 0.15797 | 0.15797 | 0.0 | 1.39 Comm | 0.047928 | 0.047928 | 0.047928 | 0.0 | 0.42 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.19 Other | | 0.3725 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016541 -8.1904909 -8.1904909 -9.9072756 -2.1871926 1.074674 -28.609308 -8.1904909 0 1016600 -8.1910549 -8.1910549 -0.0049195465 0.19971324 0.098116274 -0.31258815 -8.1910549 0 1016700 -8.1910703 -8.1910703 -0.024488625 -0.10416626 0.046072905 -0.01537252 -8.1910703 0 1016800 -8.1910704 -8.1910704 0.00014649339 0.00033950235 -8.9597792e-05 0.00018957561 -8.1910704 0 1016864 -8.1910704 -8.1910704 0.00013219246 0.00066693772 -0.00032951684 5.9156491e-05 -8.1910704 0 Loop time of 5.23686 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1904909195 -8.19107041282 -8.19107041282 Force two-norm initial, final = 0.0789848 2.01673e-06 Force max component initial, final = 0.076886 1.79133e-06 Final line search alpha, max atom move = 1 1.79133e-06 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9145 | 4.9145 | 4.9145 | 0.0 | 93.84 Neigh | 0.076237 | 0.076237 | 0.076237 | 0.0 | 1.46 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 2.90 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.021146 | 0.021146 | 0.021146 | 0.0 | 0.40 Other | | 0.07308 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1016864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016864 -8.1952486 -8.1952486 -7.7809112 -3.4790132 2.2329858 -22.096706 -8.1952486 0 1016900 -8.1955717 -8.1955717 1.4208181 -0.15722438 2.040413 2.3792657 -8.1955717 0 1017000 -8.195591 -8.195591 -0.010002201 0.308867 -0.1922786 -0.146595 -8.195591 0 1017100 -8.1955912 -8.1955912 0.00043990984 0.053121322 -0.020426945 -0.031374648 -8.1955912 0 1017200 -8.1955912 -8.1955912 0.00056429949 0.0010365091 0.00014141363 0.00051497571 -8.1955912 0 1017300 -8.1955912 -8.1955912 1.7005922e-05 2.5523276e-05 2.1258443e-05 4.2360479e-06 -8.1955912 0 1017373 -8.1955912 -8.1955912 -1.9654195e-06 -4.6542504e-06 -9.9973902e-07 -2.4226893e-07 -8.1955912 0 Loop time of 8.137 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19524860713 -8.19559120009 -8.19559120009 Force two-norm initial, final = 0.0618183 1.95381e-08 Force max component initial, final = 0.0593554 1.24973e-08 Final line search alpha, max atom move = 0.5 6.24865e-09 Iterations, force evaluations = 509 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6202 | 7.6202 | 7.6202 | 0.0 | 93.65 Neigh | 0.088266 | 0.088266 | 0.088266 | 0.0 | 1.08 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 2.00 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.26 Other | | 0.2444 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1017373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017373 -8.1979482 -8.1979482 -4.3903752 -4.6810524 3.6225185 -12.112592 -8.1979482 0 1017400 -8.1980396 -8.1980396 0.14491275 0.21835204 -0.0427922 0.2591784 -8.1980396 0 1017500 -8.198049 -8.198049 0.0031903428 -0.053659942 -0.021632409 0.084863379 -8.198049 0 1017600 -8.1980492 -8.1980492 -0.028152325 -0.025807139 -0.02985767 -0.028792166 -8.1980492 0 1017700 -8.1980492 -8.1980492 -0.0050455719 0.008532869 -0.0079591271 -0.015710458 -8.1980492 0 1017798 -8.1980492 -8.1980492 -0.00022803749 -0.00046348762 -0.00045160946 0.00023098462 -8.1980492 0 Loop time of 6.77247 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19794818257 -8.19804917238 -8.19804917238 Force two-norm initial, final = 0.0369407 1.89406e-06 Force max component initial, final = 0.032525 1.24442e-06 Final line search alpha, max atom move = 1 1.24442e-06 Iterations, force evaluations = 425 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4273 | 6.4273 | 6.4273 | 0.0 | 94.90 Neigh | 0.048846 | 0.048846 | 0.048846 | 0.0 | 0.72 Comm | 0.077098 | 0.077098 | 0.077098 | 0.0 | 1.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Other | | 0.2182 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1017798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017798 -8.1981438 -8.1981438 -0.30495573 -5.5867683 5.0314391 -0.359538 -8.1981438 0 1017800 -8.198146 -8.198146 0.018095707 0.20128945 -0.19122343 0.0442211 -8.198146 0 1017900 -8.1981461 -8.1981461 -0.0046249845 -0.0062168093 -0.0058766582 -0.0017814859 -8.1981461 0 1018000 -8.1981461 -8.1981461 -0.00047690823 -0.00059370488 -0.00058342377 -0.00025359603 -8.1981461 0 1018019 -8.1981461 -8.1981461 -0.00012332005 -0.00035209935 -0.00044994965 0.00043208886 -8.1981461 0 Loop time of 3.51165 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19814380934 -8.19814611703 -8.19814611703 Force two-norm initial, final = 0.0202093 2.0546e-06 Force max component initial, final = 0.0149989 1.20779e-06 Final line search alpha, max atom move = 1 1.20779e-06 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2793 | 3.2793 | 3.2793 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078316 | 0.0078316 | 0.0078316 | 0.0 | 0.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.01 Other | | 0.224 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1018019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018019 -8.1961571 -8.1961571 3.5470833 -5.8459066 6.0354086 10.451748 -8.1961571 0 1018100 -8.196227 -8.196227 -0.51582714 -0.17182778 -0.86971447 -0.50593918 -8.196227 0 1018200 -8.1962275 -8.1962275 -0.015730322 -0.013313174 -0.015983886 -0.017893906 -8.1962275 0 1018300 -8.1962275 -8.1962275 -0.012242492 0.00062605266 -0.019470317 -0.017883212 -8.1962275 0 1018400 -8.1962275 -8.1962275 0.0045708395 0.0062431308 0.0071036077 0.00036577997 -8.1962275 0 1018500 -8.1962275 -8.1962275 -9.9669124e-06 -5.7077761e-05 -1.2983975e-05 4.0160999e-05 -8.1962275 0 1018600 -8.1962275 -8.1962275 -5.5960794e-06 -9.2305867e-06 3.1699272e-06 -1.0727579e-05 -8.1962275 0 1018700 -8.1962275 -8.1962275 1.9297547e-06 3.5030056e-06 9.430952e-07 1.3431631e-06 -8.1962275 0 1018800 -8.1962275 -8.1962275 3.3515218e-08 2.0667826e-08 2.6537102e-08 5.3340727e-08 -8.1962275 0 Loop time of 12.5024 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 = -8.19615713418 -8.19622754098 -8.19622754098 Force two-norm initial, final = 0.0365555 1.70062e-10 Force max component initial, final = 0.0280597 1.43197e-10 Final line search alpha, max atom move = 1 1.43197e-10 Iterations, force evaluations = 781 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 91.50 Neigh | 0.0026331 | 0.0026331 | 0.0026331 | 0.0 | 0.02 Comm | 0.2409 | 0.2409 | 0.2409 | 0.0 | 1.93 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.18 Other | | 0.7969 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1018800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018800 -8.1928372 -8.1928372 6.1824214 -5.6283722 6.3517428 17.823893 -8.1928372 0 1018900 -8.1930283 -8.1930283 -0.0010973832 -0.022228199 0.029644886 -0.010708837 -8.1930283 0 1019000 -8.1930284 -8.1930284 -0.0089726564 -0.014123479 -0.016423045 0.003628555 -8.1930284 0 1019100 -8.1930284 -8.1930284 0.0035312258 0.0067011662 0.0049996467 -0.0011071357 -8.1930284 0 1019200 -8.1930284 -8.1930284 -1.0804878e-05 -4.0291396e-05 0.00014346908 -0.00013559232 -8.1930284 0 1019224 -8.1930284 -8.1930284 -0.00023880655 -0.00032972044 0.00010114999 -0.00048784919 -8.1930284 0 Loop time of 6.81381 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19283722882 -8.19302842698 -8.19302842698 Force two-norm initial, final = 0.0540851 1.63156e-06 Force max component initial, final = 0.0478584 1.30982e-06 Final line search alpha, max atom move = 1 1.30982e-06 Iterations, force evaluations = 424 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2852 | 6.2852 | 6.2852 | 0.0 | 92.24 Neigh | 0.069248 | 0.069248 | 0.069248 | 0.0 | 1.02 Comm | 0.073143 | 0.073143 | 0.073143 | 0.0 | 1.07 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.01 Other | | 0.3851 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1019224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019224 -8.1890464 -8.1890464 7.3300787 -5.1375166 6.0386385 21.089114 -8.1890464 0 1019300 -8.1893022 -8.1893022 -0.73379705 -0.94859855 -0.7450791 -0.5077135 -8.1893022 0 1019400 -8.1893052 -8.1893052 -0.12969184 -0.31213348 0.0092002992 -0.086142324 -8.1893052 0 1019500 -8.1893057 -8.1893057 -0.14699853 -0.29400963 -0.051921981 -0.095063981 -8.1893057 0 1019600 -8.1893063 -8.1893063 -0.046514995 -0.027957004 -0.037363558 -0.074224424 -8.1893063 0 1019700 -8.1893064 -8.1893064 -0.03230291 -0.060148361 -0.033269674 -0.0034906943 -8.1893064 0 1019800 -8.1893064 -8.1893064 -0.00041570442 -0.0031351532 -0.012675305 0.014563345 -8.1893064 0 1019900 -8.1893064 -8.1893064 0.00049077306 5.0002035e-05 0.00012300761 0.0012993095 -8.1893064 0 1020000 -8.1893064 -8.1893064 -0.00050453351 -0.00047782402 -0.00022807526 -0.00080770126 -8.1893064 0 1020079 -8.1893064 -8.1893064 0.00031085213 0.00017101972 0.00049741105 0.00026412562 -8.1893064 0 Loop time of 13.7223 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18904642201 -8.18930639738 -8.18930639738 Force two-norm initial, final = 0.0618191 1.68976e-06 Force max component initial, final = 0.0566396 1.33617e-06 Final line search alpha, max atom move = 1 1.33617e-06 Iterations, force evaluations = 855 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.992 | 12.992 | 12.992 | 0.0 | 94.68 Neigh | 0.050217 | 0.050217 | 0.050217 | 0.0 | 0.37 Comm | 0.0691 | 0.0691 | 0.0691 | 0.0 | 0.50 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.022253 | 0.022253 | 0.022253 | 0.0 | 0.16 Other | | 0.5884 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 1020079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020079 -8.1853691 -8.1853691 7.3802132 -4.3880572 5.3427327 21.185964 -8.1853691 0 1020100 -8.185599 -8.185599 -1.3628224 0.42021842 -1.0139592 -3.4947264 -8.185599 0 1020200 -8.1856265 -8.1856265 -0.088507281 -0.10710536 -0.03729472 -0.12112176 -8.1856265 0 1020300 -8.1856269 -8.1856269 -0.10837582 -0.06477298 -0.12858663 -0.13176784 -8.1856269 0 1020400 -8.1856271 -8.1856271 -0.078590934 -0.061825065 -0.078568821 -0.095378916 -8.1856271 0 1020500 -8.1856272 -8.1856272 -0.00018403953 -0.0026346041 -0.00020723936 0.0022897249 -8.1856272 0 1020600 -8.1856272 -8.1856272 -0.0056009252 -0.0094337379 -0.0081520914 0.00078305357 -8.1856272 0 1020700 -8.1856272 -8.1856272 -0.0009516849 -0.00047132624 -0.0012869573 -0.0010967712 -8.1856272 0 1020751 -8.1856272 -8.1856272 0.00010638278 0.00037064331 6.0977417e-05 -0.00011247239 -8.1856272 0 Loop time of 10.7742 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18536908007 -8.18562718898 -8.18562718898 Force two-norm initial, final = 0.0611816 1.06335e-06 Force max component initial, final = 0.0569166 9.96165e-07 Final line search alpha, max atom move = 1 9.96165e-07 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.18 | 10.18 | 10.18 | 0.0 | 94.49 Neigh | 0.070688 | 0.070688 | 0.070688 | 0.0 | 0.66 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 1.00 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.20 Other | | 0.3938 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1020751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020751 -8.1821307 -8.1821307 6.609354 -3.6347284 4.4255135 19.037277 -8.1821307 0 1020800 -8.1823313 -8.1823313 -1.3204391 -0.48723857 -1.5653496 -1.9087292 -8.1823313 0 1020900 -8.1823385 -8.1823385 0.22111328 0.26765154 0.15911075 0.23657754 -8.1823385 0 1021000 -8.1823387 -8.1823387 0.024377295 0.020801384 -0.009376586 0.061707087 -8.1823387 0 1021100 -8.1823388 -8.1823388 -0.012589166 -0.070863943 0.00039279276 0.032703651 -8.1823388 0 1021200 -8.1823389 -8.1823389 -0.0025061741 -0.017510827 -0.0044371393 0.014429445 -8.1823389 0 1021300 -8.1823389 -8.1823389 -0.0023030552 0.0039426466 0.0033034836 -0.014155296 -8.1823389 0 1021400 -8.1823389 -8.1823389 0.00027689472 0.00019715373 -0.00020685342 0.00084038385 -8.1823389 0 1021500 -8.1823389 -8.1823389 -4.2053358e-06 -0.00036576305 0.0001679124 0.00018523464 -8.1823389 0 1021600 -8.1823389 -8.1823389 0.00042142645 0.00037753921 -7.8080418e-05 0.00096482057 -8.1823389 0 1021669 -8.1823389 -8.1823389 1.3344802e-05 -4.4744761e-05 0.00015320777 -6.8428604e-05 -8.1823389 0 Loop time of 14.6384 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 = -8.18213065153 -8.1823389431 -8.1823389431 Force two-norm initial, final = 0.0545982 4.94848e-07 Force max component initial, final = 0.0511597 4.11818e-07 Final line search alpha, max atom move = 1 4.11818e-07 Iterations, force evaluations = 918 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 94.26 Neigh | 0.047645 | 0.047645 | 0.047645 | 0.0 | 0.33 Comm | 0.22607 | 0.22607 | 0.22607 | 0.0 | 1.54 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.15 Other | | 0.5443 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1021669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021669 -8.1794877 -8.1794877 5.440312 -2.866849 3.4462569 15.741528 -8.1794877 0 1021700 -8.1796228 -8.1796228 0.098823581 0.63969014 0.96537004 -1.3085894 -8.1796228 0 1021800 -8.1796305 -8.1796305 -0.0093765688 -0.003728757 -0.0039471177 -0.020453832 -8.1796305 0 1021900 -8.1796307 -8.1796307 -0.0046947672 -0.011685756 -0.0098001346 0.0074015892 -8.1796307 0 1022000 -8.1796307 -8.1796307 -0.0029484542 0.0013381117 0.0016961708 -0.011879645 -8.1796307 0 1022078 -8.1796307 -8.1796307 -2.5941125e-05 -0.00020637755 8.8306443e-06 0.00011972353 -8.1796307 0 Loop time of 6.54989 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 = -8.17948770024 -8.17963067701 -8.17963067701 Force two-norm initial, final = 0.0449576 7.7697e-07 Force max component initial, final = 0.0423148 5.54928e-07 Final line search alpha, max atom move = 1 5.54928e-07 Iterations, force evaluations = 409 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0849 | 6.0849 | 6.0849 | 0.0 | 92.90 Neigh | 0.070923 | 0.070923 | 0.070923 | 0.0 | 1.08 Comm | 0.056832 | 0.056832 | 0.056832 | 0.0 | 0.87 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.01 Other | | 0.3363 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1022078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022078 -8.1775151 -8.1775151 4.0736001 -2.0923807 2.4878522 11.825329 -8.1775151 0 1022100 -8.1775871 -8.1775871 0.72157822 1.9339106 -0.079065972 0.30989003 -8.1775871 0 1022200 -8.1775947 -8.1775947 0.17341012 0.15074455 0.050584168 0.31890165 -8.1775947 0 1022300 -8.1775956 -8.1775956 -0.1192409 -0.11911299 -0.25058535 0.01197565 -8.1775956 0 1022400 -8.1775961 -8.1775961 -0.022916824 -0.01579857 0.035517204 -0.088469107 -8.1775961 0 1022500 -8.1775965 -8.1775965 0.0059907601 0.0027353389 0.00848053 0.0067564115 -8.1775965 0 1022600 -8.1775965 -8.1775965 -9.7276612e-05 0.00050649238 -0.00019735698 -0.00060096524 -8.1775965 0 1022659 -8.1775965 -8.1775965 0.0010452353 0.00050458665 0.001778855 0.00085226435 -8.1775965 0 Loop time of 9.27187 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 = -8.17751507786 -8.17759654856 -8.17759654856 Force two-norm initial, final = 0.0336897 5.49328e-06 Force max component initial, final = 0.0317953 4.78367e-06 Final line search alpha, max atom move = 1 4.78367e-06 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7376 | 8.7376 | 8.7376 | 0.0 | 94.24 Neigh | 0.047457 | 0.047457 | 0.047457 | 0.0 | 0.51 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 1.55 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.23 Other | | 0.3212 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1022659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022659 -8.1762464 -8.1762464 2.6146642 -1.3288978 1.5407941 7.6320963 -8.1762464 0 1022700 -8.1762789 -8.1762789 -0.13000062 -0.020831989 -0.52103935 0.15186947 -8.1762789 0 1022800 -8.1762802 -8.1762802 0.073028582 0.12726849 0.04119345 0.050623807 -8.1762802 0 1022900 -8.1762805 -8.1762805 0.12708885 0.14642359 0.2638219 -0.028978945 -8.1762805 0 1023000 -8.1762807 -8.1762807 0.034304488 0.016396212 0.064652308 0.021864944 -8.1762807 0 1023100 -8.1762808 -8.1762808 -0.0049293408 -0.0056501089 0.00050204524 -0.0096399588 -8.1762808 0 1023200 -8.1762808 -8.1762808 -0.00010919093 -0.00037354907 -0.00014342592 0.00018940221 -8.1762808 0 1023244 -8.1762808 -8.1762808 -0.00035262245 -0.000303816 -0.0005025826 -0.00025146876 -8.1762808 0 Loop time of 9.35025 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17624640357 -8.17628083731 -8.17628083731 Force two-norm initial, final = 0.0217007 1.72107e-06 Force max component initial, final = 0.0205245 1.35171e-06 Final line search alpha, max atom move = 1 1.35171e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8593 | 8.8593 | 8.8593 | 0.0 | 94.75 Neigh | 0.04352 | 0.04352 | 0.04352 | 0.0 | 0.47 Comm | 0.083021 | 0.083021 | 0.083021 | 0.0 | 0.89 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.01 Other | | 0.3629 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1023244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023244 -8.1756947 -8.1756947 1.1558361 -0.58168464 0.67334499 3.3758481 -8.1756947 0 1023300 -8.1757014 -8.1757014 -0.08254455 -0.0328749 -0.10630105 -0.1084577 -8.1757014 0 1023400 -8.1757015 -8.1757015 0.040506573 0.069615931 0.016759238 0.035144549 -8.1757015 0 1023500 -8.1757016 -8.1757016 -0.008684247 0.0065702761 -0.039031171 0.006408154 -8.1757016 0 1023600 -8.1757016 -8.1757016 -0.0010977456 -0.017597465 -0.022228805 0.036533033 -8.1757016 0 1023700 -8.1757016 -8.1757016 -8.8116625e-05 4.5679712e-05 -0.00016657141 -0.00014345818 -8.1757016 0 1023786 -8.1757016 -8.1757016 -1.2708255e-06 -4.6248569e-07 -6.7831638e-07 -2.6716744e-06 -8.1757016 0 Loop time of 8.60427 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 = -8.1756946607 -8.17570155897 -8.17570155897 Force two-norm initial, final = 0.00959448 8.95703e-09 Force max component initial, final = 0.00907955 7.18561e-09 Final line search alpha, max atom move = 1 7.18561e-09 Iterations, force evaluations = 542 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1292 | 8.1292 | 8.1292 | 0.0 | 94.48 Neigh | 0.02304 | 0.02304 | 0.02304 | 0.0 | 0.27 Comm | 0.13405 | 0.13405 | 0.13405 | 0.0 | 1.56 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.3167 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1023786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023786 -8.1758638 -8.1758638 -0.28323293 0.14185709 -0.15701326 -0.83454263 -8.1758638 0 1023800 -8.1758641 -8.1758641 -0.0040752335 -0.012182936 0.011107302 -0.011150067 -8.1758641 0 1023900 -8.1758642 -8.1758642 -0.0081567298 -0.0085254464 -0.005270755 -0.010673988 -8.1758642 0 1024000 -8.1758642 -8.1758642 0.0014514516 -0.0027108744 0.0012423032 0.005822926 -8.1758642 0 1024100 -8.1758642 -8.1758642 0.0007148085 0.0017660455 0.0014828149 -0.0011044349 -8.1758642 0 1024124 -8.1758642 -8.1758642 8.8483682e-05 -0.00031938321 -1.630932e-05 0.00060114357 -8.1758642 0 Loop time of 5.37312 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17586376146 -8.1758641573 -8.1758641573 Force two-norm initial, final = 0.00236038 2.12762e-06 Force max component initial, final = 0.00224468 1.6169e-06 Final line search alpha, max atom move = 1 1.6169e-06 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0902 | 5.0902 | 5.0902 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053074 | 0.053074 | 0.053074 | 0.0 | 0.99 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.01 Other | | 0.229 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 1024124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024124 -8.176753 -8.176753 -1.7035282 0.82767943 -0.97742479 -4.9608393 -8.176753 0 1024200 -8.1767674 -8.1767674 -0.16235474 -0.32102969 0.31259313 -0.47862767 -8.1767674 0 1024300 -8.1767678 -8.1767678 0.0045927183 0.015606925 -0.028145604 0.026316833 -8.1767678 0 1024400 -8.1767678 -8.1767678 0.0033087517 0.0032998235 0.0083870121 -0.0017605805 -8.1767678 0 1024500 -8.1767678 -8.1767678 0.015581049 0.016349894 0.015618863 0.01477439 -8.1767678 0 1024600 -8.1767678 -8.1767678 -0.0025000009 -0.0031351483 -0.0026273922 -0.0017374622 -8.1767678 0 1024613 -8.1767678 -8.1767678 -9.3517952e-05 -3.2026638e-05 -8.3050026e-05 -0.00016547719 -8.1767678 0 Loop time of 7.73438 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 = -8.17675295801 -8.17676784559 -8.17676784559 Force two-norm initial, final = 0.0140662 5.94091e-07 Force max component initial, final = 0.013343 4.45082e-07 Final line search alpha, max atom move = 1 4.45082e-07 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5216 | 7.5216 | 7.5216 | 0.0 | 97.25 Neigh | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.02 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.23 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.1924 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1024613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024613 -8.1783511 -8.1783511 -3.1438493 1.4073569 -1.8217283 -9.0171767 -8.1783511 0 1024700 -8.1784 -8.1784 -0.11747035 -0.32791823 -0.066019915 0.041527084 -8.1784 0 1024800 -8.1784007 -8.1784007 -0.015033722 0.068662086 -0.065382859 -0.048380393 -8.1784007 0 1024900 -8.1784008 -8.1784008 0.0082748748 0.054742016 -0.040821738 0.010904346 -8.1784008 0 1025000 -8.1784008 -8.1784008 -0.0028123695 -0.0057759355 -0.0051911133 0.0025299402 -8.1784008 0 1025100 -8.1784008 -8.1784008 0.0093324079 0.0069112279 0.015385674 0.0057003214 -8.1784008 0 1025200 -8.1784008 -8.1784008 -3.9739255e-05 -2.6408802e-05 -6.2711521e-05 -3.0097444e-05 -8.1784008 0 1025300 -8.1784008 -8.1784008 7.4792641e-07 -6.6382982e-07 1.3271381e-06 1.580471e-06 -8.1784008 0 1025319 -8.1784008 -8.1784008 -1.1706153e-09 -3.4016397e-09 7.5641171e-09 -7.6743235e-09 -8.1784008 0 Loop time of 11.1912 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17835113832 -8.17840082946 -8.17840082946 Force two-norm initial, final = 0.0255442 2.94694e-09 Force max component initial, final = 0.0242513 6.45616e-10 Final line search alpha, max atom move = 0.5 3.22808e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.482 | 10.482 | 10.482 | 0.0 | 93.66 Neigh | 0.043448 | 0.043448 | 0.043448 | 0.0 | 0.39 Comm | 0.24684 | 0.24684 | 0.24684 | 0.0 | 2.21 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.01 Other | | 0.4176 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1025319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025319 -8.180636 -8.180636 -4.3946487 2.0738105 -2.6401516 -12.617605 -8.180636 0 1025400 -8.1807314 -8.1807314 -0.10325371 0.1286938 -0.096814231 -0.3416407 -8.1807314 0 1025500 -8.1807336 -8.1807336 -0.11121238 -0.2835608 -0.2034587 0.15338237 -8.1807336 0 1025600 -8.1807345 -8.1807345 -0.10675581 -0.20945104 0.12733649 -0.23815287 -8.1807345 0 1025700 -8.1807359 -8.1807359 -0.0049295315 0.11139739 0.055259135 -0.18144512 -8.1807359 0 1025800 -8.180736 -8.180736 -0.00021488237 0.0001331282 0.00019144572 -0.00096922102 -8.180736 0 1025900 -8.180736 -8.180736 4.4528096e-05 6.9210861e-05 5.4217189e-05 1.0156237e-05 -8.180736 0 1026000 -8.180736 -8.180736 4.4737546e-06 4.8979172e-06 4.4273492e-06 4.0959973e-06 -8.180736 0 1026025 -8.180736 -8.180736 -6.4931513e-10 -3.6404148e-09 3.2057103e-09 -1.5132409e-09 -8.180736 0 Loop time of 11.2413 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18063600893 -8.18073601879 -8.18073601879 Force two-norm initial, final = 0.0358441 8.37391e-10 Force max component initial, final = 0.0339294 1.68026e-10 Final line search alpha, max atom move = 0.5 8.40128e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.185 | 10.185 | 10.185 | 0.0 | 90.60 Neigh | 0.027153 | 0.027153 | 0.027153 | 0.0 | 0.24 Comm | 0.22228 | 0.22228 | 0.22228 | 0.0 | 1.98 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.017843 | 0.017843 | 0.017843 | 0.0 | 0.16 Other | | 0.7892 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1026025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026025 -8.1835559 -8.1835559 -5.5012051 2.70205 -3.4553959 -15.750269 -8.1835559 0 1026100 -8.1837117 -8.1837117 0.24655047 0.12420316 0.21275278 0.40269547 -8.1837117 0 1026200 -8.1837141 -8.1837141 -0.080153873 -0.13620911 -0.059845854 -0.044406657 -8.1837141 0 1026300 -8.1837149 -8.1837149 0.090245604 0.079389032 0.081744825 0.10960296 -8.1837149 0 1026400 -8.1837154 -8.1837154 0.0046183052 0.030906785 -0.033445595 0.016393725 -8.1837154 0 1026500 -8.1837156 -8.1837156 -1.1721357e-05 -0.0026793641 0.00017058263 0.0024736174 -8.1837156 0 1026600 -8.1837156 -8.1837156 -0.0012244076 -0.00017258204 0.0045122189 -0.0080128596 -8.1837156 0 1026700 -8.1837156 -8.1837156 2.2802835e-05 2.8089178e-05 -1.4952326e-05 5.5271652e-05 -8.1837156 0 1026707 -8.1837156 -8.1837156 4.0060439e-06 -1.7667625e-05 3.2551477e-05 -2.86572e-06 -8.1837156 0 Loop time of 10.905 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 = -8.18355594252 -8.18371556332 -8.18371556332 Force two-norm initial, final = 0.0448864 1.38101e-07 Force max component initial, final = 0.0423444 8.74944e-08 Final line search alpha, max atom move = 1 8.74944e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.057 | 10.057 | 10.057 | 0.0 | 92.22 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 1.02 Comm | 0.19765 | 0.19765 | 0.19765 | 0.0 | 1.81 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.01 Other | | 0.5379 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 19 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 : 1026707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026707 -8.1870003 -8.1870003 -6.3250745 3.3557498 -4.2337633 -18.09721 -8.1870003 0 1026800 -8.1872091 -8.1872091 0.46794374 0.49758952 0.63523063 0.27101106 -8.1872091 0 1026900 -8.1872137 -8.1872137 -0.37535989 -0.40384576 -0.32626118 -0.39597274 -8.1872137 0 1027000 -8.1872146 -8.1872146 -0.037914795 0.009146303 0.079196754 -0.20208744 -8.1872146 0 1027100 -8.1872156 -8.1872156 -0.0058128644 0.0083362119 -0.016749994 -0.0090248108 -8.1872156 0 1027200 -8.1872157 -8.1872157 0.00051558294 -8.6872546e-05 0.0016478124 -1.4191052e-05 -8.1872157 0 1027300 -8.1872157 -8.1872157 -8.5649827e-05 -0.00012898146 -5.9051556e-06 -0.00012206286 -8.1872157 0 1027362 -8.1872157 -8.1872157 -8.9162036e-06 -0.00010047774 9.6713157e-06 6.4057813e-05 -8.1872157 0 Loop time of 10.5066 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18700030542 -8.18721568582 -8.18721568582 Force two-norm initial, final = 0.0518462 3.4627e-07 Force max component initial, final = 0.0486413 2.69956e-07 Final line search alpha, max atom move = 1 2.69956e-07 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4698 | 9.4698 | 9.4698 | 0.0 | 90.13 Neigh | 0.10627 | 0.10627 | 0.10627 | 0.0 | 1.01 Comm | 0.15534 | 0.15534 | 0.15534 | 0.0 | 1.48 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.01 Other | | 0.7735 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1027362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027362 -8.1907442 -8.1907442 -6.6840166 4.0333717 -4.9295363 -19.155885 -8.1907442 0 1027400 -8.1909802 -8.1909802 0.10962343 0.26397859 0.049006241 0.015885456 -8.1909802 0 1027500 -8.1909901 -8.1909901 0.10075592 0.090019764 0.18033295 0.031915035 -8.1909901 0 1027600 -8.1909902 -8.1909902 0.0023271235 0.0053192765 0.0040813394 -0.0024192452 -8.1909902 0 1027700 -8.1909902 -8.1909902 -0.0019847163 -0.00097849133 -0.00065090239 -0.0043247553 -8.1909902 0 1027800 -8.1909902 -8.1909902 -6.7089112e-05 0.00013492499 -0.00060456082 0.00026836849 -8.1909902 0 1027900 -8.1909902 -8.1909902 0.00018862387 -0.00014873155 0.0003850488 0.00032955437 -8.1909902 0 1027903 -8.1909902 -8.1909902 7.9572577e-05 0.00014792911 3.1980801e-05 5.8807817e-05 -8.1909902 0 Loop time of 8.64637 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 = -8.1907441715 -8.19099018702 -8.19099018702 Force two-norm initial, final = 0.0554014 4.47645e-07 Force max component initial, final = 0.0514716 3.97307e-07 Final line search alpha, max atom move = 1 3.97307e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0847 | 8.0847 | 8.0847 | 0.0 | 93.50 Neigh | 0.031124 | 0.031124 | 0.031124 | 0.0 | 0.36 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.37 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.01 Other | | 0.4109 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 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 : 1027903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027903 -8.1943854 -8.1943854 -6.3152601 4.700547 -5.4703935 -18.175934 -8.1943854 0 1028000 -8.1946101 -8.1946101 -0.12016077 -0.31563005 0.24964261 -0.29449487 -8.1946101 0 1028100 -8.1946103 -8.1946103 -0.0077037843 -0.0098821516 -0.0021595389 -0.011069662 -8.1946103 0 1028200 -8.1946103 -8.1946103 -0.0043592641 -0.0016053218 -0.0095583444 -0.0019141261 -8.1946103 0 1028268 -8.1946103 -8.1946103 2.6729561e-06 -4.9641633e-06 3.1620936e-06 9.820938e-06 -8.1946103 0 Loop time of 5.87179 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19438544549 -8.19461030151 -8.19461030151 Force two-norm initial, final = 0.0536274 2.01278e-07 Force max component initial, final = 0.0488234 4.48484e-08 Final line search alpha, max atom move = 0.5 2.24242e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5896 | 5.5896 | 5.5896 | 0.0 | 95.19 Neigh | 0.051591 | 0.051591 | 0.051591 | 0.0 | 0.88 Comm | 0.07105 | 0.07105 | 0.07105 | 0.0 | 1.21 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.01 Other | | 0.1587 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1028268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028268 -8.1972877 -8.1972877 -4.9072234 5.2085607 -5.7243678 -14.205863 -8.1972877 0 1028300 -8.1974173 -8.1974173 -2.7543113 -3.1978869 -3.9450548 -1.1199922 -8.1974173 0 1028400 -8.1974247 -8.1974247 -0.5204425 -0.24252057 -0.59051076 -0.72829617 -8.1974247 0 1028500 -8.1974264 -8.1974264 -0.049263663 -0.059121281 0.090360808 -0.17903052 -8.1974264 0 1028600 -8.1974265 -8.1974265 0.0096461117 0.048895586 0.008548092 -0.028505343 -8.1974265 0 1028700 -8.1974265 -8.1974265 0.034740083 0.050700311 0.036281082 0.017238856 -8.1974265 0 1028800 -8.1974265 -8.1974265 -0.004556551 -0.0006262553 -0.0084504077 -0.00459299 -8.1974265 0 1028900 -8.1974265 -8.1974265 7.4439487e-06 -7.4022113e-06 4.2615129e-05 -1.2881072e-05 -8.1974265 0 1028978 -8.1974265 -8.1974265 -1.3562419e-07 2.4581616e-08 -9.655243e-07 5.340701e-07 -8.1974265 0 Loop time of 11.2516 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19728767686 -8.1974265336 -8.1974265336 Force two-norm initial, final = 0.0442729 8.23152e-08 Force max component initial, final = 0.0381484 1.8227e-08 Final line search alpha, max atom move = 0.5 9.11349e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 94.79 Neigh | 0.027111 | 0.027111 | 0.027111 | 0.0 | 0.24 Comm | 0.16092 | 0.16092 | 0.16092 | 0.0 | 1.43 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.3969 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1028978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028978 -8.1986199 -8.1986199 -2.090045 5.6151361 -5.5001442 -6.3851268 -8.1986199 0 1029000 -8.1986469 -8.1986469 -0.10566442 -0.49356612 -0.18479356 0.36136642 -8.1986469 0 1029100 -8.1986494 -8.1986494 -0.067856589 -0.21538945 -0.18543997 0.19725966 -8.1986494 0 1029200 -8.1986498 -8.1986498 -0.014657812 -0.048085968 -0.039774517 0.04388705 -8.1986498 0 1029300 -8.1986498 -8.1986498 -0.0079501155 -0.020853108 -0.017410614 0.014413375 -8.1986498 0 1029400 -8.1986498 -8.1986498 0.0044613372 0.017932354 -0.0086167372 0.004068395 -8.1986498 0 1029500 -8.1986498 -8.1986498 -0.0037129478 -0.0020488421 -0.0039508987 -0.0051391025 -8.1986498 0 1029600 -8.1986498 -8.1986498 0.0032353348 0.0012803964 0.005253211 0.0031723969 -8.1986498 0 1029653 -8.1986498 -8.1986498 -0.00077083111 -0.00066526516 -0.001069042 -0.0005781862 -8.1986498 0 Loop time of 10.682 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 = -8.19861986724 -8.19864983777 -8.19864983777 Force two-norm initial, final = 0.0274642 3.79116e-06 Force max component initial, final = 0.017143 2.87041e-06 Final line search alpha, max atom move = 1 2.87041e-06 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5209 | 9.5209 | 9.5209 | 0.0 | 89.13 Neigh | 0.02019 | 0.02019 | 0.02019 | 0.0 | 0.19 Comm | 0.23277 | 0.23277 | 0.23277 | 0.0 | 2.18 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.038074 | 0.038074 | 0.038074 | 0.0 | 0.36 Other | | 0.8699 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1029653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029653 -8.1976274 -8.1976274 1.9831879 5.5447556 -4.6988329 5.103641 -8.1976274 0 1029700 -8.1976449 -8.1976449 0.10191636 0.23452821 0.18296542 -0.11174457 -8.1976449 0 1029800 -8.1976453 -8.1976453 0.014470268 -0.01925648 0.016340854 0.04632643 -8.1976453 0 1029900 -8.1976453 -8.1976453 -0.0050922184 -0.022391664 -0.0013985778 0.0085135871 -8.1976453 0 1030000 -8.1976453 -8.1976453 -0.010631857 -0.016529668 -0.0074525599 -0.0079133416 -8.1976453 0 1030057 -8.1976453 -8.1976453 0.00028078118 0.00091980302 0.00051632528 -0.00059378476 -8.1976453 0 Loop time of 6.42696 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19762739841 -8.19764532277 -8.19764532277 Force two-norm initial, final = 0.0240374 3.78025e-06 Force max component initial, final = 0.0148855 2.46918e-06 Final line search alpha, max atom move = 1 2.46918e-06 Iterations, force evaluations = 404 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9789 | 5.9789 | 5.9789 | 0.0 | 93.03 Neigh | 0.031357 | 0.031357 | 0.031357 | 0.0 | 0.49 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 1.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.021131 | 0.021131 | 0.021131 | 0.0 | 0.33 Other | | 0.2822 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1030057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030057 -8.1941077 -8.1941077 6.5978837 4.9683541 -3.4574479 18.282745 -8.1941077 0 1030100 -8.1942871 -8.1942871 0.26708536 0.28186787 0.8181346 -0.29874639 -8.1942871 0 1030200 -8.1943047 -8.1943047 -0.11517234 0.20789463 -0.21576503 -0.33764661 -8.1943047 0 1030300 -8.1943062 -8.1943062 0.10806051 0.021264073 0.20585169 0.097065751 -8.1943062 0 1030400 -8.1943066 -8.1943066 0.018469261 0.053243451 0.030039413 -0.02787508 -8.1943066 0 1030500 -8.1943067 -8.1943067 -0.00078201827 -0.0044549081 0.0029373655 -0.00082851221 -8.1943067 0 1030600 -8.1943067 -8.1943067 -0.00033713421 -0.0018151908 -0.0017273573 0.0025311454 -8.1943067 0 1030700 -8.1943067 -8.1943067 3.1490247e-06 3.2853852e-05 -0.00015579276 0.00013238598 -8.1943067 0 1030727 -8.1943067 -8.1943067 8.0805967e-06 5.799574e-06 2.1988445e-06 1.6243372e-05 -8.1943067 0 Loop time of 10.733 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19410768738 -8.19430670081 -8.19430670081 Force two-norm initial, final = 0.0528665 5.23547e-08 Force max component initial, final = 0.0490857 4.36076e-08 Final line search alpha, max atom move = 1 4.36076e-08 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.055 | 10.055 | 10.055 | 0.0 | 93.68 Neigh | 0.048401 | 0.048401 | 0.048401 | 0.0 | 0.45 Comm | 0.11954 | 0.11954 | 0.11954 | 0.0 | 1.11 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.20 Other | | 0.488 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 11 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 : 1030727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030727 -8.1886535 -8.1886535 10.508828 3.805634 -2.1048333 29.825684 -8.1886535 0 1030800 -8.1891485 -8.1891485 0.23847531 -1.3808619 0.42426246 1.6720254 -8.1891485 0 1030900 -8.1891537 -8.1891537 -0.020407945 0.0073058027 -0.012244564 -0.056285073 -8.1891537 0 1031000 -8.1891538 -8.1891538 0.02235245 0.017561281 0.041539969 0.0079560999 -8.1891538 0 1031100 -8.1891538 -8.1891538 -0.0019222325 -0.0024404992 -0.0028088421 -0.00051735627 -8.1891538 0 1031200 -8.1891538 -8.1891538 0.00017825739 0.00064903356 0.00060188571 -0.00071614711 -8.1891538 0 1031223 -8.1891538 -8.1891538 -1.4534682e-05 -0.00012973 -5.8744793e-05 0.00014487075 -8.1891538 0 Loop time of 7.92781 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 = -8.18865348181 -8.18915377687 -8.18915377687 Force two-norm initial, final = 0.082891 5.61211e-07 Force max component initial, final = 0.0800967 3.89015e-07 Final line search alpha, max atom move = 1 3.89015e-07 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1074 | 7.1074 | 7.1074 | 0.0 | 89.65 Neigh | 0.054191 | 0.054191 | 0.054191 | 0.0 | 0.68 Comm | 0.20323 | 0.20323 | 0.20323 | 0.0 | 2.56 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.27 Other | | 0.5413 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1031223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031223 -8.1822655 -8.1822655 12.899362 2.3451855 -0.93495493 37.287855 -8.1822655 0 1031300 -8.1830039 -8.1830039 -1.5596797 -2.0779893 0.023829167 -2.6248789 -8.1830039 0 1031400 -8.183012 -8.183012 -0.092772364 -0.098038131 -0.11047513 -0.069803836 -8.183012 0 1031500 -8.1830121 -8.1830121 -0.0013581211 -0.0029620736 -0.0033474432 0.0022351537 -8.1830121 0 1031600 -8.1830121 -8.1830121 0.0046658495 0.0078751056 0.0038244073 0.0022980356 -8.1830121 0 1031694 -8.1830121 -8.1830121 -0.00046243256 -0.00049564795 -0.00011870855 -0.00077294117 -8.1830121 0 Loop time of 7.60611 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18226548252 -8.1830120906 -8.1830120906 Force two-norm initial, final = 0.102801 3.07131e-06 Force max component initial, final = 0.100177 2.0764e-06 Final line search alpha, max atom move = 1 2.0764e-06 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9431 | 6.9431 | 6.9431 | 0.0 | 91.28 Neigh | 0.16093 | 0.16093 | 0.16093 | 0.0 | 2.12 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 1.43 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.01 Other | | 0.392 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031694 -8.1757948 -8.1757948 13.623454 0.84100922 -0.12852369 40.157875 -8.1757948 0 1031700 -8.1763599 -8.1763599 -7.2189302 -10.706822 -11.069149 0.11918075 -8.1763599 0 1031800 -8.1766348 -8.1766348 -0.006647549 -0.035550709 0.11926488 -0.10365682 -8.1766348 0 1031900 -8.176636 -8.176636 0.006964769 0.029432894 -0.021961051 0.013422464 -8.176636 0 1032000 -8.1766362 -8.1766362 0.028795871 -0.030003518 -0.073585107 0.18997624 -8.1766362 0 1032100 -8.1766364 -8.1766364 0.0061226167 -0.0084761082 -0.073356582 0.10020054 -8.1766364 0 1032200 -8.1766365 -8.1766365 -0.001797246 -0.013732476 -0.015092368 0.023433105 -8.1766365 0 1032300 -8.1766365 -8.1766365 -0.0031299742 -0.014930235 -0.0063246545 0.011864967 -8.1766365 0 1032400 -8.1766365 -8.1766365 0.00098467747 0.00099908904 0.0011773707 0.0007775727 -8.1766365 0 1032500 -8.1766365 -8.1766365 -0.00048642417 -0.00093794855 -0.0012399157 0.0007185917 -8.1766365 0 1032600 -8.1766365 -8.1766365 1.2242681e-05 1.7746886e-05 -4.4194442e-05 6.3175599e-05 -8.1766365 0 1032654 -8.1766365 -8.1766365 1.4207321e-05 5.2838697e-06 2.3050161e-05 1.4287933e-05 -8.1766365 0 Loop time of 15.2736 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 = -8.17579482848 -8.17663646361 -8.17663646361 Force two-norm initial, final = 0.110479 7.58683e-08 Force max component initial, final = 0.107943 6.199e-08 Final line search alpha, max atom move = 1 6.199e-08 Iterations, force evaluations = 960 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.41 | 14.41 | 14.41 | 0.0 | 94.34 Neigh | 0.11895 | 0.11895 | 0.11895 | 0.0 | 0.78 Comm | 0.17534 | 0.17534 | 0.17534 | 0.0 | 1.15 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.01 Other | | 0.5672 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 32 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 : 1032654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032654 -8.1697451 -8.1697451 13.13696 -0.39138799 0.34088795 39.461381 -8.1697451 0 1032700 -8.170508 -8.170508 0.65968267 0.71009442 0.74834547 0.52060811 -8.170508 0 1032800 -8.1705456 -8.1705456 -0.12409867 -0.2016372 -0.081009495 -0.089649329 -8.1705456 0 1032900 -8.1705462 -8.1705462 -0.0061352742 -0.037300434 0.064692662 -0.04579805 -8.1705462 0 1033000 -8.1705463 -8.1705463 0.030399687 0.012104604 0.043555455 0.035539004 -8.1705463 0 1033100 -8.1705463 -8.1705463 0.00079343508 0.0024938758 0.001855722 -0.0019692926 -8.1705463 0 1033200 -8.1705463 -8.1705463 -0.00055257139 -0.00067910436 -0.0012218438 0.00024323395 -8.1705463 0 1033300 -8.1705463 -8.1705463 0.00031004378 0.00020402002 0.00064352527 8.2586037e-05 -8.1705463 0 1033400 -8.1705463 -8.1705463 -3.4423616e-05 -4.4696438e-05 -4.9221557e-05 -9.3528518e-06 -8.1705463 0 1033500 -8.1705463 -8.1705463 -2.6014269e-05 -3.5052298e-06 -1.6186073e-05 -5.8351505e-05 -8.1705463 0 1033514 -8.1705463 -8.1705463 -1.8509376e-05 -1.2634691e-05 -1.8081435e-05 -2.4812001e-05 -8.1705463 0 Loop time of 13.6722 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 = -8.16974510258 -8.17054632207 -8.17054632207 Force two-norm initial, final = 0.108537 8.95927e-08 Force max component initial, final = 0.106131 6.67285e-08 Final line search alpha, max atom move = 1 6.67285e-08 Iterations, force evaluations = 860 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.996 | 12.996 | 12.996 | 0.0 | 95.05 Neigh | 0.094863 | 0.094863 | 0.094863 | 0.0 | 0.69 Comm | 0.1463 | 0.1463 | 0.1463 | 0.0 | 1.07 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.16 Other | | 0.413 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1033514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033514 -8.1643436 -8.1643436 12.024558 -1.1089313 0.5686856 36.613919 -8.1643436 0 1033600 -8.1650231 -8.1650231 0.41287645 0.95725402 0.87900725 -0.59763194 -8.1650231 0 1033700 -8.1650295 -8.1650295 -0.062732273 0.1277541 -0.20320092 -0.11274999 -8.1650295 0 1033800 -8.16503 -8.16503 -0.13744282 -0.22304354 -0.056624367 -0.13266056 -8.16503 0 1033900 -8.1650304 -8.1650304 -0.07413966 -0.098054226 0.013378586 -0.13774334 -8.1650304 0 1034000 -8.1650304 -8.1650304 -0.0027567934 0.00069353518 -0.0032959719 -0.0056679434 -8.1650304 0 1034100 -8.1650304 -8.1650304 -0.00054887781 -0.00078293288 7.2979419e-05 -0.00093667998 -8.1650304 0 1034200 -8.1650304 -8.1650304 -6.549537e-05 5.0752511e-06 -0.00012900596 -7.2555405e-05 -8.1650304 0 1034210 -8.1650304 -8.1650304 -2.0839926e-05 4.9156307e-06 -4.2118185e-05 -2.5317225e-05 -8.1650304 0 Loop time of 11.0898 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16434364271 -8.16503039529 -8.16503039529 Force two-norm initial, final = 0.10074 1.63121e-07 Force max component initial, final = 0.0985288 1.13396e-07 Final line search alpha, max atom move = 1 1.13396e-07 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.505 | 10.505 | 10.505 | 0.0 | 94.73 Neigh | 0.089035 | 0.089035 | 0.089035 | 0.0 | 0.80 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 1.26 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 0.3539 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1034210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034210 -8.166506 -8.166506 -2.9266588 -0.64511088 0.81818171 -8.9530471 -8.166506 0 1034300 -8.1665525 -8.1665525 -0.22384443 -0.43998016 -0.46442967 0.23287653 -8.1665525 0 1034400 -8.1665546 -8.1665546 -0.20641417 -0.014772957 -0.14083524 -0.46363431 -8.1665546 0 1034500 -8.1665551 -8.1665551 0.051022847 0.030067397 0.10257058 0.020430567 -8.1665551 0 1034600 -8.1665552 -8.1665552 0.01472518 0.0052924096 0.010483639 0.028399491 -8.1665552 0 1034700 -8.1665552 -8.1665552 -0.0031098545 -0.001617464 -0.0056765703 -0.0020355291 -8.1665552 0 1034800 -8.1665552 -8.1665552 0.0014944493 0.0041177652 0.0011081354 -0.00074255257 -8.1665552 0 1034900 -8.1665552 -8.1665552 -0.0023883809 -0.0035762675 -3.153458e-05 -0.0035573406 -8.1665552 0 1034923 -8.1665552 -8.1665552 6.1947371e-06 9.6883313e-06 2.6230631e-06 6.2728168e-06 -8.1665552 0 Loop time of 11.319 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16650595191 -8.16655519432 -8.16655519432 Force two-norm initial, final = 0.0247811 2.54043e-07 Force max component initial, final = 0.024106 6.74689e-08 Final line search alpha, max atom move = 0.5 3.37345e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.772 | 10.772 | 10.772 | 0.0 | 95.17 Neigh | 0.020278 | 0.020278 | 0.020278 | 0.0 | 0.18 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 1.02 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.01 Other | | 0.4089 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1034923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034923 -8.161198 -8.161198 10.515613 -1.5907928 0.85067537 32.286956 -8.161198 0 1035000 -8.1617318 -8.1617318 -0.5312716 -1.9340832 -1.7326354 2.0729038 -8.1617318 0 1035100 -8.1617362 -8.1617362 0.073582628 -0.058593527 0.10289721 0.1764442 -8.1617362 0 1035200 -8.1617363 -8.1617363 0.026335669 -0.052025759 0.015565503 0.11546726 -8.1617363 0 1035300 -8.1617364 -8.1617364 -0.00014296097 -0.0017877101 0.0010757399 0.00028308736 -8.1617364 0 1035400 -8.1617364 -8.1617364 -0.0049929042 -0.013191958 -0.0022799153 0.00049316053 -8.1617364 0 1035500 -8.1617364 -8.1617364 0.0031961045 0.0024615226 0.0046201361 0.0025066548 -8.1617364 0 1035600 -8.1617364 -8.1617364 -0.0022618029 -0.0022891519 -0.0020510724 -0.0024451845 -8.1617364 0 1035641 -8.1617364 -8.1617364 0.00037012795 0.00043600464 0.00077078557 -9.6406368e-05 -8.1617364 0 Loop time of 11.4247 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 = -8.16119801332 -8.16173641313 -8.16173641313 Force two-norm initial, final = 0.0889137 2.41183e-06 Force max component initial, final = 0.0869189 2.07592e-06 Final line search alpha, max atom move = 1 2.07592e-06 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 93.34 Neigh | 0.02828 | 0.02828 | 0.02828 | 0.0 | 0.25 Comm | 0.14127 | 0.14127 | 0.14127 | 0.0 | 1.24 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0015082 | 0.0015082 | 0.0015082 | 0.0 | 0.01 Other | | 0.5894 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1035641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035641 -8.1572307 -8.1572307 9.0071991 -1.6673519 0.80276457 27.886185 -8.1572307 0 1035700 -8.157626 -8.157626 0.023429212 -0.14868736 -0.12012158 0.33909657 -8.157626 0 1035800 -8.1576354 -8.1576354 0.011617982 0.0021955764 0.095107358 -0.062448989 -8.1576354 0 1035900 -8.1576355 -8.1576355 -0.0064841628 -0.045940857 -0.0097540111 0.036242379 -8.1576355 0 1036000 -8.1576355 -8.1576355 0.019460182 -0.0012991677 0.0361011 0.023578615 -8.1576355 0 1036100 -8.1576356 -8.1576356 0.0028311059 0.0032012186 0.0035999183 0.0016921808 -8.1576356 0 1036200 -8.1576356 -8.1576356 -0.00016886245 2.072982e-05 -2.6894775e-06 -0.00052462768 -8.1576356 0 1036237 -8.1576356 -8.1576356 0.00020627158 0.00021749872 0.00026770312 0.0001336129 -8.1576356 0 Loop time of 9.50706 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15723070645 -8.15763556147 -8.15763556147 Force two-norm initial, final = 0.0768375 1.0538e-06 Force max component initial, final = 0.0751088 7.21318e-07 Final line search alpha, max atom move = 1 7.21318e-07 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.89 | 8.89 | 8.89 | 0.0 | 93.51 Neigh | 0.047723 | 0.047723 | 0.047723 | 0.0 | 0.50 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 1.32 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.038034 | 0.038034 | 0.038034 | 0.0 | 0.40 Other | | 0.4061 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1036237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036237 -8.1539713 -8.1539713 7.4660189 -1.5539279 0.70891504 23.24307 -8.1539713 0 1036300 -8.1542518 -8.1542518 -0.63276552 -2.4432773 -2.2784167 2.8233974 -8.1542518 0 1036400 -8.1542559 -8.1542559 -0.028265171 -0.022233252 -0.0044195585 -0.058142703 -8.1542559 0 1036500 -8.1542559 -8.1542559 -0.0036247985 -0.019215355 0.011440217 -0.0030992576 -8.1542559 0 1036600 -8.1542559 -8.1542559 0.00027595164 0.00024536231 0.00027665229 0.00030584032 -8.1542559 0 1036682 -8.1542559 -8.1542559 7.3908094e-05 0.0001152215 0.0002188489 -0.00011234612 -8.1542559 0 Loop time of 7.06929 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 = -8.15397132121 -8.15425590637 -8.15425590637 Force two-norm initial, final = 0.064072 1.06844e-06 Force max component initial, final = 0.0626307 5.8991e-07 Final line search alpha, max atom move = 1 5.8991e-07 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6656 | 6.6656 | 6.6656 | 0.0 | 94.29 Neigh | 0.041909 | 0.041909 | 0.041909 | 0.0 | 0.59 Comm | 0.09441 | 0.09441 | 0.09441 | 0.0 | 1.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.01 Other | | 0.2662 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1036682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036682 -8.1513895 -8.1513895 5.8827067 -1.4230298 0.57104022 18.50011 -8.1513895 0 1036700 -8.1515442 -8.1515442 -0.44287006 -1.4059287 -0.34911174 0.42643028 -8.1515442 0 1036800 -8.151572 -8.151572 -0.38329045 -0.73573122 0.42289243 -0.83703257 -8.151572 0 1036900 -8.1515728 -8.1515728 -0.014488383 -0.062883177 -0.074565677 0.093983705 -8.1515728 0 1037000 -8.1515729 -8.1515729 0.019941065 0.047043515 0.0072185941 0.0055610854 -8.1515729 0 1037100 -8.1515729 -8.1515729 0.04110723 0.089253061 0.026784826 0.007283803 -8.1515729 0 1037200 -8.1515729 -8.1515729 4.1903337e-05 0.00036497137 -0.0006723045 0.00043304314 -8.1515729 0 1037300 -8.1515729 -8.1515729 -0.00057674174 -0.0013362389 -0.00030254338 -9.1442888e-05 -8.1515729 0 1037341 -8.1515729 -8.1515729 4.385594e-07 2.0880792e-05 1.6084609e-06 -2.1173574e-05 -8.1515729 0 Loop time of 10.492 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 = -8.1513894934 -8.15157290299 -8.15157290299 Force two-norm initial, final = 0.051038 8.88466e-08 Force max component initial, final = 0.0498692 5.70762e-08 Final line search alpha, max atom move = 1 5.70762e-08 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9374 | 9.9374 | 9.9374 | 0.0 | 94.71 Neigh | 0.025793 | 0.025793 | 0.025793 | 0.0 | 0.25 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 1.21 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.01 Other | | 0.4004 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1037341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037341 -8.149448 -8.149448 4.4037086 -1.1638672 0.43829844 13.936695 -8.149448 0 1037400 -8.14955 -8.14955 0.59103201 -0.1050903 1.0030062 0.87518008 -8.14955 0 1037500 -8.1495531 -8.1495531 -0.045571656 -0.37163216 0.11351259 0.12140461 -8.1495531 0 1037600 -8.1495536 -8.1495536 -0.057898644 -0.042542444 -0.026780673 -0.10437282 -8.1495536 0 1037700 -8.1495538 -8.1495538 -0.058302882 -0.049788156 -0.13640107 0.011280579 -8.1495538 0 1037800 -8.1495539 -8.1495539 0.0034505725 -0.00027059832 0.0027988128 0.0078235031 -8.1495539 0 1037900 -8.1495539 -8.1495539 -7.6765363e-05 -0.00029667076 0.00044285024 -0.00037647557 -8.1495539 0 1038000 -8.1495539 -8.1495539 -1.1722541e-05 5.4852679e-06 -2.3813752e-05 -1.683914e-05 -8.1495539 0 Loop time of 10.5031 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.149448005 -8.14955389324 -8.14955389324 Force two-norm initial, final = 0.03847 8.56192e-08 Force max component initial, final = 0.0375796 6.42264e-08 Final line search alpha, max atom move = 1 6.42264e-08 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5759 | 9.5759 | 9.5759 | 0.0 | 91.17 Neigh | 0.063733 | 0.063733 | 0.063733 | 0.0 | 0.61 Comm | 0.20061 | 0.20061 | 0.20061 | 0.0 | 1.91 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.01 Other | | 0.6613 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1038000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038000 -8.1481198 -8.1481198 3.036347 -0.79297826 0.32010398 9.5819152 -8.1481198 0 1038100 -8.1481705 -8.1481705 -0.0028412131 0.019254396 -0.0060395566 -0.021738479 -8.1481705 0 1038200 -8.1481706 -8.1481706 0.0017259307 0.024499 -0.0057032171 -0.013617991 -8.1481706 0 1038300 -8.1481706 -8.1481706 0.00018883965 0.0088868076 -0.0066023606 -0.0017179281 -8.1481706 0 1038400 -8.1481706 -8.1481706 -0.0074153214 -0.0058884581 -0.0081661852 -0.008191321 -8.1481706 0 1038500 -8.1481706 -8.1481706 -0.00058088784 -0.0029160268 -0.00084131303 0.0020146763 -8.1481706 0 1038600 -8.1481706 -8.1481706 0.0019361168 0.0014107183 1.6940803e-07 0.0043974627 -8.1481706 0 1038649 -8.1481706 -8.1481706 -0.00018561341 -0.00060240988 -0.0014055745 0.0014511442 -8.1481706 0 Loop time of 10.3009 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14811981723 -8.14817061879 -8.14817061879 Force two-norm initial, final = 0.0264477 5.93725e-06 Force max component initial, final = 0.0258433 3.91389e-06 Final line search alpha, max atom move = 1 3.91389e-06 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9633 | 9.9633 | 9.9633 | 0.0 | 96.72 Neigh | 0.0040851 | 0.0040851 | 0.0040851 | 0.0 | 0.04 Comm | 0.080935 | 0.080935 | 0.080935 | 0.0 | 0.79 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.01 Other | | 0.251 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1038649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038649 -8.1473815 -8.1473815 1.657206 -0.48278555 0.19882632 5.2555773 -8.1473815 0 1038700 -8.147396 -8.147396 -0.03234719 -0.11413302 -0.028355782 0.045447234 -8.147396 0 1038800 -8.1473972 -8.1473972 -0.0083733541 -0.054400776 -0.00053663152 0.029817345 -8.1473972 0 1038900 -8.1473972 -8.1473972 -0.014269885 -0.010347702 -0.001024804 -0.031437149 -8.1473972 0 1039000 -8.1473972 -8.1473972 0.0012165251 0.0018122211 0.00080258898 0.0010347654 -8.1473972 0 1039100 -8.1473972 -8.1473972 -0.00029692948 -0.0007757024 -0.00019125961 7.617357e-05 -8.1473972 0 1039119 -8.1473972 -8.1473972 -2.9539121e-07 2.5508608e-05 -1.2987867e-05 -1.3406915e-05 -8.1473972 0 Loop time of 7.33434 on 1 procs for 470 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14738145476 -8.14739723469 -8.14739723469 Force two-norm initial, final = 0.0145266 4.28601e-07 Force max component initial, final = 0.0141772 8.015e-08 Final line search alpha, max atom move = 0.5 4.0075e-08 Iterations, force evaluations = 470 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.757 | 6.757 | 6.757 | 0.0 | 92.13 Neigh | 0.0026281 | 0.0026281 | 0.0026281 | 0.0 | 0.04 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 1.62 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.4547 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1039119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039119 -8.1472152 -8.1472152 0.36748884 -0.15163706 0.060176116 1.1939275 -8.1472152 0 1039200 -8.147216 -8.147216 -0.010305142 -0.01384324 -0.011881978 -0.0051902078 -8.147216 0 1039300 -8.147216 -8.147216 -0.0069828488 -0.0051944473 -0.00034513148 -0.015408968 -8.147216 0 1039400 -8.147216 -8.147216 -0.0047531311 -0.0058070854 -0.011585689 0.0031333806 -8.147216 0 1039500 -8.147216 -8.147216 0.0011299194 0.00075613282 0.00051367408 0.0021199513 -8.147216 0 1039553 -8.147216 -8.147216 -4.0124652e-06 1.5660827e-07 -1.1043984e-05 -1.1500199e-06 -8.147216 0 Loop time of 6.85183 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14721517797 -8.14721602203 -8.14721602203 Force two-norm initial, final = 0.00331553 5.23867e-08 Force max component initial, final = 0.00322097 2.9795e-08 Final line search alpha, max atom move = 1 2.9795e-08 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.902 | 5.902 | 5.902 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16654 | 0.16654 | 0.16654 | 0.0 | 2.43 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.01 Other | | 0.7823 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1039553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039553 -8.1476186 -8.1476186 -0.91817677 0.15443073 -0.085543505 -2.8234175 -8.1476186 0 1039600 -8.147623 -8.147623 -0.0055016069 0.0030971535 0.012399699 -0.032001673 -8.147623 0 1039700 -8.1476232 -8.1476232 0.0069887751 0.0060626305 0.0081599057 0.0067437893 -8.1476232 0 1039800 -8.1476232 -8.1476232 0.001984044 0.0030058219 0.0050906724 -0.0021443622 -8.1476232 0 1039847 -8.1476232 -8.1476232 0.00022556655 8.9882139e-05 0.0001757229 0.0004110946 -8.1476232 0 Loop time of 4.66668 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14761860186 -8.14762315131 -8.14762315131 Force two-norm initial, final = 0.00777275 1.40549e-06 Force max component initial, final = 0.00761717 1.10907e-06 Final line search alpha, max atom move = 1 1.10907e-06 Iterations, force evaluations = 294 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.36 | 4.36 | 4.36 | 0.0 | 93.43 Neigh | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.47 Comm | 0.027128 | 0.027128 | 0.027128 | 0.0 | 0.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.01 Other | | 0.2571 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1039847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039847 -8.1486063 -8.1486063 -2.149851 0.4718354 -0.21528418 -6.7061043 -8.1486063 0 1039900 -8.1486324 -8.1486324 -0.043193373 -0.46400019 0.44487861 -0.11045854 -8.1486324 0 1040000 -8.1486327 -8.1486327 0.024324586 0.036658513 0.011511361 0.024803885 -8.1486327 0 1040100 -8.1486328 -8.1486328 -0.011852332 -0.031865895 0.017734406 -0.021425508 -8.1486328 0 1040200 -8.1486328 -8.1486328 -0.0013653702 0.039502609 0.06632618 -0.1099249 -8.1486328 0 1040300 -8.1486329 -8.1486329 0.00037214712 0.00071564647 0.00046134259 -6.0547708e-05 -8.1486329 0 1040400 -8.1486329 -8.1486329 0.00015575441 0.00019059119 -0.00013003782 0.00040670985 -8.1486329 0 1040500 -8.1486329 -8.1486329 5.1978645e-05 -6.0550458e-05 0.00016482645 5.1659943e-05 -8.1486329 0 1040561 -8.1486329 -8.1486329 -2.9160695e-07 -3.6756769e-07 1.7441273e-07 -6.8166588e-07 -8.1486329 0 Loop time of 11.2822 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14860632124 -8.14863285389 -8.14863285389 Force two-norm initial, final = 0.018488 1.07543e-07 Force max component initial, final = 0.0180911 2.32285e-08 Final line search alpha, max atom move = 0.5 1.16142e-08 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 93.45 Neigh | 0.065286 | 0.065286 | 0.065286 | 0.0 | 0.58 Comm | 0.15292 | 0.15292 | 0.15292 | 0.0 | 1.36 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.5196 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1040561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040561 -8.1501971 -8.1501971 -3.3292898 0.80557224 -0.31810736 -10.475334 -8.1501971 0 1040600 -8.1502588 -8.1502588 0.07257276 -0.58802893 0.27333125 0.53241596 -8.1502588 0 1040700 -8.1502635 -8.1502635 0.014928267 0.051875163 -0.021552826 0.014462465 -8.1502635 0 1040800 -8.1502635 -8.1502635 0.037409868 0.068059044 0.046411001 -0.0022404411 -8.1502635 0 1040900 -8.1502635 -8.1502635 0.0046603416 0.00084439011 0.0096568772 0.0034797575 -8.1502635 0 1041000 -8.1502635 -8.1502635 0.0026032421 0.0016956388 0.0030039273 0.0031101602 -8.1502635 0 1041100 -8.1502635 -8.1502635 0.00028007059 -0.0001341146 0.00077802936 0.000196297 -8.1502635 0 1041200 -8.1502635 -8.1502635 -1.4813988e-06 -3.6940467e-05 3.8375986e-05 -5.8797159e-06 -8.1502635 0 1041267 -8.1502635 -8.1502635 9.7621693e-09 -3.7373032e-07 -2.9816152e-07 7.0117836e-07 -8.1502635 0 Loop time of 11.195 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15019709082 -8.15026351256 -8.15026351256 Force two-norm initial, final = 0.0288965 1.22103e-08 Force max component initial, final = 0.0282559 2.77926e-09 Final line search alpha, max atom move = 0.5 1.38963e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 94.49 Neigh | 0.0040429 | 0.0040429 | 0.0040429 | 0.0 | 0.04 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 1.66 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.4259 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1041267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041267 -8.1524161 -8.1524161 -4.5041828 1.0886742 -0.4170612 -14.184161 -8.1524161 0 1041300 -8.1525328 -8.1525328 0.18007521 0.18778686 0.16269285 0.18974593 -8.1525328 0 1041400 -8.1525405 -8.1525405 -0.066528581 -0.047802125 -0.064557166 -0.087226452 -8.1525405 0 1041500 -8.1525406 -8.1525406 0.08176884 0.038021655 0.14101657 0.066268293 -8.1525406 0 1041600 -8.1525406 -8.1525406 -0.0042635017 -0.023519307 0.0046243517 0.0061044504 -8.1525406 0 1041700 -8.1525406 -8.1525406 -0.004790254 -0.0026133735 -0.0012456172 -0.010511771 -8.1525406 0 1041800 -8.1525406 -8.1525406 0.00040466827 0.0061755232 -0.0050241369 6.2618516e-05 -8.1525406 0 1041900 -8.1525406 -8.1525406 0.0045192915 0.0055129272 0.0063036369 0.0017413102 -8.1525406 0 1042000 -8.1525406 -8.1525406 -0.00011206936 3.3783688e-05 -0.00010146024 -0.00026853154 -8.1525406 0 1042100 -8.1525406 -8.1525406 -3.5921293e-05 -8.7291237e-05 -4.4055263e-05 2.3582622e-05 -8.1525406 0 1042178 -8.1525406 -8.1525406 3.331342e-06 1.3301077e-05 -2.1162427e-05 1.7855375e-05 -8.1525406 0 Loop time of 14.4767 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15241609761 -8.15254059042 -8.15254059042 Force two-norm initial, final = 0.0391289 8.30004e-08 Force max component initial, final = 0.0382525 5.70581e-08 Final line search alpha, max atom move = 1 5.70581e-08 Iterations, force evaluations = 911 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.878 | 13.878 | 13.878 | 0.0 | 95.86 Neigh | 0.024421 | 0.024421 | 0.024421 | 0.0 | 0.17 Comm | 0.07492 | 0.07492 | 0.07492 | 0.0 | 0.52 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.01 Other | | 0.4975 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1042178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042178 -8.1552915 -8.1552915 -5.7180648 1.2160325 -0.52609865 -17.844128 -8.1552915 0 1042200 -8.1554676 -8.1554676 0.3894374 -0.045913229 0.80119936 0.41302608 -8.1554676 0 1042300 -8.1554923 -8.1554923 0.3613858 0.011871133 0.43324963 0.63903665 -8.1554923 0 1042400 -8.1554926 -8.1554926 -0.011971745 0.037553449 -0.026405539 -0.047063146 -8.1554926 0 1042500 -8.1554926 -8.1554926 -0.008021947 -0.036929828 0.0019504691 0.010913518 -8.1554926 0 1042600 -8.1554927 -8.1554927 -0.0033104054 -0.0012316161 -0.00073153438 -0.0079680658 -8.1554927 0 1042700 -8.1554927 -8.1554927 8.4908858e-05 0.00011407361 0.00016789693 -2.724397e-05 -8.1554927 0 1042788 -8.1554927 -8.1554927 3.3816448e-07 4.6457156e-06 8.2689771e-06 -1.1900199e-05 -8.1554927 0 Loop time of 9.71423 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15529151554 -8.15549268024 -8.15549268024 Force two-norm initial, final = 0.049198 5.0355e-08 Force max component initial, final = 0.0481101 3.20843e-08 Final line search alpha, max atom move = 1 3.20843e-08 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4089 | 9.4089 | 9.4089 | 0.0 | 96.86 Neigh | 0.008131 | 0.008131 | 0.008131 | 0.0 | 0.08 Comm | 0.043602 | 0.043602 | 0.043602 | 0.0 | 0.45 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.22 Other | | 0.2317 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1042788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042788 -8.1588506 -8.1588506 -6.8862085 1.3232468 -0.60620756 -21.375665 -8.1588506 0 1042800 -8.1590855 -8.1590855 -0.66178405 -1.3837835 -1.1741358 0.57256721 -8.1590855 0 1042900 -8.1591439 -8.1591439 0.090006877 0.453973 0.1566481 -0.34060046 -8.1591439 0 1043000 -8.159145 -8.159145 -0.11440462 -0.11853015 -0.18700781 -0.037675899 -8.159145 0 1043100 -8.1591452 -8.1591452 -0.080471168 -0.065160281 -0.17340614 -0.0028470848 -8.1591452 0 1043200 -8.1591453 -8.1591453 -0.024099299 -0.018715979 -0.019104956 -0.034476962 -8.1591453 0 1043300 -8.1591453 -8.1591453 -0.0075917657 -0.0032992751 -0.0029621255 -0.016513896 -8.1591453 0 1043400 -8.1591453 -8.1591453 -0.0012234724 0.00018070122 0.00019943547 -0.0040505539 -8.1591453 0 1043478 -8.1591453 -8.1591453 0.00081779077 0.0010061684 0.001004592 0.00044261196 -8.1591453 0 Loop time of 11.0302 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15885063576 -8.15914530453 -8.15914530453 Force two-norm initial, final = 0.0589114 4.02271e-06 Force max component initial, final = 0.0576123 2.71065e-06 Final line search alpha, max atom move = 1 2.71065e-06 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 95.12 Neigh | 0.031299 | 0.031299 | 0.031299 | 0.0 | 0.28 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 0.94 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.19 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.01 Other | | 0.3819 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1043478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043478 -8.1631111 -8.1631111 -8.0073592 1.3283223 -0.65523997 -24.69516 -8.1631111 0 1043500 -8.1634645 -8.1634645 3.0724997 3.0006385 2.701327 3.5155336 -8.1634645 0 1043600 -8.1635094 -8.1635094 -0.39753977 -0.16312035 -0.53441759 -0.49508139 -8.1635094 0 1043700 -8.1635114 -8.1635114 0.025484436 -0.11215465 -0.050602265 0.23921023 -8.1635114 0 1043800 -8.163512 -8.163512 0.13943598 0.14568824 0.039478883 0.2331408 -8.163512 0 1043900 -8.1635127 -8.1635127 0.0047603709 0.0031373433 0.010173694 0.00097007551 -8.1635127 0 1044000 -8.1635127 -8.1635127 -0.0058069939 0.0075645797 -0.0002394127 -0.024746149 -8.1635127 0 1044100 -8.1635127 -8.1635127 -0.0010074489 -0.001246566 -0.00071528604 -0.0010604947 -8.1635127 0 1044187 -8.1635127 -8.1635127 -4.8212333e-09 3.3692325e-05 -3.1680016e-05 -2.026773e-06 -8.1635127 0 Loop time of 11.3623 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16311108696 -8.1635126854 -8.1635126854 Force two-norm initial, final = 0.068028 1.87661e-07 Force max component initial, final = 0.0665324 9.07251e-08 Final line search alpha, max atom move = 0.5 4.53625e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 93.87 Neigh | 0.10456 | 0.10456 | 0.10456 | 0.0 | 0.92 Comm | 0.067578 | 0.067578 | 0.067578 | 0.0 | 0.59 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.5229 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1044187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044187 -8.168062 -8.168062 -9.0863509 1.1513475 -0.69635523 -27.714045 -8.168062 0 1044200 -8.1684738 -8.1684738 0.96265957 0.74600008 0.76540704 1.3765716 -8.1684738 0 1044300 -8.1685766 -8.1685766 0.21664447 -0.061604463 0.40142463 0.31011326 -8.1685766 0 1044400 -8.1685769 -8.1685769 0.034875522 0.034977968 0.10064558 -0.030996977 -8.1685769 0 1044500 -8.1685769 -8.1685769 0.0041486732 0.0039847433 -0.00045974201 0.0089210183 -8.1685769 0 1044600 -8.1685769 -8.1685769 -0.0057979674 -0.011911936 -0.0096184838 0.0041365181 -8.1685769 0 1044700 -8.1685769 -8.1685769 -1.4902738e-05 3.5002081e-05 -2.9367848e-05 -5.0342446e-05 -8.1685769 0 1044800 -8.1685769 -8.1685769 -1.1787763e-06 -9.275594e-06 2.0664137e-05 -1.4924872e-05 -8.1685769 0 1044846 -8.1685769 -8.1685769 -3.0391901e-06 9.3150688e-08 -6.7185826e-06 -2.4921384e-06 -8.1685769 0 Loop time of 10.5801 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16806199879 -8.16857692632 -8.16857692632 Force two-norm initial, final = 0.0762947 2.3611e-08 Force max component initial, final = 0.0746314 1.80843e-08 Final line search alpha, max atom move = 1 1.80843e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7954 | 9.7954 | 9.7954 | 0.0 | 92.58 Neigh | 0.052464 | 0.052464 | 0.052464 | 0.0 | 0.50 Comm | 0.14352 | 0.14352 | 0.14352 | 0.0 | 1.36 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.042209 | 0.042209 | 0.042209 | 0.0 | 0.40 Other | | 0.5462 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1044846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044846 -8.1736313 -8.1736313 -9.9188354 0.7984353 -0.61250299 -29.942438 -8.1736313 0 1044900 -8.174211 -8.174211 -1.5669858 -1.9795148 -0.68225931 -2.0391832 -8.174211 0 1045000 -8.1742345 -8.1742345 -0.081067042 0.5635698 -0.14905755 -0.65771338 -8.1742345 0 1045100 -8.1742376 -8.1742376 0.097936746 0.42358157 0.4746732 -0.60444453 -8.1742376 0 1045200 -8.1742432 -8.1742432 0.085247762 0.05304548 0.10831173 0.094386078 -8.1742432 0 1045300 -8.174244 -8.174244 -0.0079568507 -0.014359577 -0.016753607 0.0072426312 -8.174244 0 1045400 -8.174244 -8.174244 0.0032772795 0.0023516746 0.0018546144 0.0056255497 -8.174244 0 1045500 -8.174244 -8.174244 0.0014064225 0.0022560705 0.0022221153 -0.00025891832 -8.174244 0 1045600 -8.174244 -8.174244 5.089009e-05 0.00012809143 -5.5353328e-05 7.9932171e-05 -8.174244 0 1045700 -8.174244 -8.174244 6.3635068e-06 1.3966212e-05 1.3176083e-06 3.8067001e-06 -8.174244 0 1045712 -8.174244 -8.174244 7.0283938e-06 2.1067258e-05 -5.251346e-06 5.2692697e-06 -8.174244 0 Loop time of 14.2599 on 1 procs for 866 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 = -8.17363133311 -8.17424398633 -8.17424398633 Force two-norm initial, final = 0.0823868 6.15142e-08 Force max component initial, final = 0.080591 5.66667e-08 Final line search alpha, max atom move = 1 5.66667e-08 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.495 | 13.495 | 13.495 | 0.0 | 94.64 Neigh | 0.14083 | 0.14083 | 0.14083 | 0.0 | 0.99 Comm | 0.17574 | 0.17574 | 0.17574 | 0.0 | 1.23 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.01 Other | | 0.446 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1045712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045712 -8.17962 -8.17962 -10.379925 0.16976964 -0.38122211 -30.928324 -8.17962 0 1045800 -8.1802754 -8.1802754 0.092310603 -0.00109308 0.43414009 -0.1561152 -8.1802754 0 1045900 -8.1802777 -8.1802777 -0.055031982 0.045337114 -0.04199013 -0.16844293 -8.1802777 0 1046000 -8.1802807 -8.1802807 -0.55145731 -0.48880201 -0.77948383 -0.3860861 -8.1802807 0 1046100 -8.1802844 -8.1802844 0.0050034152 -0.026833275 0.055914485 -0.014070964 -8.1802844 0 1046200 -8.1802845 -8.1802845 0.022657725 0.01792205 0.03519721 0.014853916 -8.1802845 0 1046300 -8.1802845 -8.1802845 -0.0071279715 -0.0071688932 -0.0047180682 -0.0094969533 -8.1802845 0 1046400 -8.1802845 -8.1802845 0.00020785225 0.00028069723 -0.00088666591 0.0012295254 -8.1802845 0 1046500 -8.1802845 -8.1802845 0.00055798165 0.00073735411 0.00066174156 0.00027484927 -8.1802845 0 1046556 -8.1802845 -8.1802845 -0.00029793614 -0.00080827766 -0.0001812244 9.5693646e-05 -8.1802845 0 Loop time of 13.5601 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1796200189 -8.18028446765 -8.18028446765 Force two-norm initial, final = 0.0850707 2.38854e-06 Force max component initial, final = 0.0831994 2.17288e-06 Final line search alpha, max atom move = 1 2.17288e-06 Iterations, force evaluations = 844 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.743 | 12.743 | 12.743 | 0.0 | 93.98 Neigh | 0.096385 | 0.096385 | 0.096385 | 0.0 | 0.71 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 0.81 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.16 Other | | 0.5876 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1046556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046556 -8.1856342 -8.1856342 -10.205301 -0.80354125 0.082166948 -29.894529 -8.1856342 0 1046600 -8.1862307 -8.1862307 0.42999773 0.72361371 0.019685844 0.54669363 -8.1862307 0 1046700 -8.1862579 -8.1862579 0.14331537 0.13920186 0.21012303 0.080621219 -8.1862579 0 1046800 -8.1862604 -8.1862604 0.022491469 0.10340657 0.024742756 -0.060674917 -8.1862604 0 1046900 -8.1862612 -8.1862612 0.11861381 0.22184443 -0.0085991954 0.1425962 -8.1862612 0 1047000 -8.1862615 -8.1862615 -0.0043472469 -0.0024382704 -0.0060425171 -0.0045609531 -8.1862615 0 1047100 -8.1862615 -8.1862615 0.0055911096 0.00080207153 0.0048643918 0.011106865 -8.1862615 0 1047200 -8.1862615 -8.1862615 -0.00018372164 -0.0034914156 0.0045522391 -0.0016119883 -8.1862615 0 1047300 -8.1862615 -8.1862615 -0.0012964946 -0.0027095607 -0.00019652241 -0.00098340077 -8.1862615 0 1047400 -8.1862615 -8.1862615 0.00032347985 -0.00037643621 0.001367701 -2.0825188e-05 -8.1862615 0 1047490 -8.1862615 -8.1862615 -0.00012544978 -0.00011283208 -0.00014796208 -0.00011555517 -8.1862615 0 Loop time of 15.0361 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18563417807 -8.18626154894 -8.18626154894 Force two-norm initial, final = 0.0822626 5.91082e-07 Force max component initial, final = 0.0803745 3.97624e-07 Final line search alpha, max atom move = 1 3.97624e-07 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 94.68 Neigh | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.79 Comm | 0.093529 | 0.093529 | 0.093529 | 0.0 | 0.62 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.01 Other | | 0.5855 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1047490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047490 -8.1910263 -8.1910263 -8.9612928 -1.8870233 0.86884773 -25.865703 -8.1910263 0 1047500 -8.1913903 -8.1913903 -6.0087836 0.79531526 1.0155988 -19.837265 -8.1913903 0 1047600 -8.1914869 -8.1914869 0.1697934 0.56363525 0.3835783 -0.43783336 -8.1914869 0 1047700 -8.1914908 -8.1914908 0.31206149 0.13826605 0.15892075 0.63899767 -8.1914908 0 1047800 -8.1914931 -8.1914931 0.11540953 -0.026218961 0.11564374 0.25680381 -8.1914931 0 1047900 -8.1914956 -8.1914956 0.037200734 0.046184041 0.0028276576 0.062590503 -8.1914956 0 1048000 -8.1914957 -8.1914957 0.0096290216 -0.002754976 0.022617193 0.0090248479 -8.1914957 0 1048100 -8.1914957 -8.1914957 0.0095685279 0.021824163 0.0047209176 0.0021605028 -8.1914957 0 1048200 -8.1914957 -8.1914957 -0.0027691378 -0.0024772866 -0.0032530412 -0.0025770857 -8.1914957 0 1048300 -8.1914957 -8.1914957 -0.00043061747 -0.00062482424 -9.544805e-05 -0.00057158012 -8.1914957 0 1048400 -8.1914957 -8.1914957 -9.5827676e-05 -5.4228125e-05 -0.0001676386 -6.5616308e-05 -8.1914957 0 1048499 -8.1914957 -8.1914957 1.4455809e-05 1.6803713e-05 2.3711443e-05 2.8522701e-06 -8.1914957 0 Loop time of 16.1428 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 = -8.19102632164 -8.19149568925 -8.19149568925 Force two-norm initial, final = 0.0713859 8.71242e-08 Force max component initial, final = 0.069507 6.36912e-08 Final line search alpha, max atom move = 1 6.36912e-08 Iterations, force evaluations = 1009 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.002 | 15.002 | 15.002 | 0.0 | 92.94 Neigh | 0.059768 | 0.059768 | 0.059768 | 0.0 | 0.37 Comm | 0.21808 | 0.21808 | 0.21808 | 0.0 | 1.35 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0021474 | 0.0021474 | 0.0021474 | 0.0 | 0.01 Other | | 0.8601 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1048499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048499 -8.1949371 -8.1949371 -6.4438658 -3.0899761 1.9627773 -18.204399 -8.1949371 0 1048500 -8.1949461 -8.1949461 2.5750301 3.0594187 4.9694038 -0.30373215 -8.1949461 0 1048600 -8.1951623 -8.1951623 0.3340645 -0.57638704 0.56394574 1.0146348 -8.1951623 0 1048700 -8.1951644 -8.1951644 0.065666077 -0.20353561 0.24267068 0.15786315 -8.1951644 0 1048800 -8.1951652 -8.1951652 0.032267879 -0.044267133 0.11993419 0.021136582 -8.1951652 0 1048900 -8.1951655 -8.1951655 -0.016474087 -0.02434007 0.0034145383 -0.028496731 -8.1951655 0 1049000 -8.1951655 -8.1951655 0.00043909993 0.0030223984 0.0084076838 -0.010112782 -8.1951655 0 1049100 -8.1951655 -8.1951655 -0.0060931956 -0.0028974746 -0.0042046421 -0.01117747 -8.1951655 0 1049200 -8.1951655 -8.1951655 -0.0032855403 -0.0037267701 -0.0053244294 -0.00080542133 -8.1951655 0 1049300 -8.1951655 -8.1951655 0.00079012049 0.00086050516 0.0013540149 0.00015584141 -8.1951655 0 1049364 -8.1951655 -8.1951655 3.08427e-06 8.5878495e-06 -3.0753443e-06 3.7403048e-06 -8.1951655 0 Loop time of 13.8428 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 = -8.19493706362 -8.19516546751 -8.19516546751 Force two-norm initial, final = 0.0510554 3.2523e-08 Force max component initial, final = 0.0488986 2.30607e-08 Final line search alpha, max atom move = 1 2.30607e-08 Iterations, force evaluations = 865 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.09 | 13.09 | 13.09 | 0.0 | 94.56 Neigh | 0.028575 | 0.028575 | 0.028575 | 0.0 | 0.21 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.80 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.01 Other | | 0.6119 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049364 -8.1965892 -8.1965892 -2.6915017 -4.1091718 3.3277057 -7.2930391 -8.1965892 0 1049400 -8.1966241 -8.1966241 0.1079105 0.81750203 -0.14137241 -0.35239811 -8.1966241 0 1049500 -8.1966254 -8.1966254 -0.015019629 -0.030249299 0.0023641136 -0.017173701 -8.1966254 0 1049600 -8.1966255 -8.1966255 -0.010940612 0.0068729057 -0.02000611 -0.019688631 -8.1966255 0 1049700 -8.1966255 -8.1966255 -0.0052820013 0.0059317431 -0.0051008554 -0.016676892 -8.1966255 0 1049800 -8.1966255 -8.1966255 -0.00030614558 -0.00037548097 -0.00021572194 -0.00032723384 -8.1966255 0 1049900 -8.1966255 -8.1966255 -1.3314759e-05 -0.00010194862 4.5669153e-05 1.6335185e-05 -8.1966255 0 1050000 -8.1966255 -8.1966255 5.0786336e-07 6.9226146e-07 4.4009085e-09 8.2692771e-07 -8.1966255 0 1050068 -8.1966255 -8.1966255 2.421479e-09 5.929273e-09 -2.8447941e-08 2.9783105e-08 -8.1966255 0 Loop time of 11.2143 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19658919448 -8.19662552929 -8.19662552929 Force two-norm initial, final = 0.0245922 2.08171e-10 Force max component initial, final = 0.0195841 7.9979e-11 Final line search alpha, max atom move = 0.5 3.99895e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.718 | 10.718 | 10.718 | 0.0 | 95.58 Neigh | 0.0026629 | 0.0026629 | 0.0026629 | 0.0 | 0.02 Comm | 0.14431 | 0.14431 | 0.14431 | 0.0 | 1.29 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 0.347 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1050068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050068 -8.1957714 -8.1957714 1.4389935 -4.8841828 4.6182654 4.5828978 -8.1957714 0 1050100 -8.1957857 -8.1957857 -0.042796534 -0.06474308 -0.047434114 -0.016212409 -8.1957857 0 1050200 -8.1957865 -8.1957865 -0.01278075 -0.0063491906 -0.017628751 -0.014364308 -8.1957865 0 1050300 -8.1957866 -8.1957866 -0.0075904175 -0.0067239463 -0.0092479299 -0.0067993764 -8.1957866 0 1050400 -8.1957866 -8.1957866 -0.0039274136 -0.001702456 -0.0049619991 -0.0051177858 -8.1957866 0 1050500 -8.1957866 -8.1957866 -0.0049566262 -0.0067182622 -0.0072719004 -0.00087971593 -8.1957866 0 1050600 -8.1957866 -8.1957866 0.0002014162 0.0011200053 -0.0014368553 0.00092109863 -8.1957866 0 1050700 -8.1957866 -8.1957866 0.00031560743 0.00036966608 0.0003589961 0.0002181601 -8.1957866 0 1050772 -8.1957866 -8.1957866 1.2325001e-06 3.4776094e-06 2.8894565e-06 -2.6695656e-06 -8.1957866 0 Loop time of 11.1991 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19577138704 -8.1957866187 -8.1957866187 Force two-norm initial, final = 0.0220184 1.71505e-08 Force max component initial, final = 0.0131141 9.33949e-09 Final line search alpha, max atom move = 0.5 4.66975e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.746 | 10.746 | 10.746 | 0.0 | 95.96 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 0.92 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 0.3469 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1050772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050772 -8.1930303 -8.1930303 4.977391 -5.0919899 5.4350904 14.589073 -8.1930303 0 1050800 -8.1931484 -8.1931484 -0.15050529 -0.25949309 -0.24546756 0.053444773 -8.1931484 0 1050900 -8.1931606 -8.1931606 0.076345943 0.047518111 0.15409694 0.027422782 -8.1931606 0 1051000 -8.1931607 -8.1931607 -0.021937065 -0.014503729 -0.043406866 -0.0079006004 -8.1931607 0 1051100 -8.1931607 -8.1931607 0.010352941 0.0039592438 0.015428013 0.011671565 -8.1931607 0 1051200 -8.1931607 -8.1931607 0.00022222419 -8.1958369e-05 0.00037616191 0.00037246903 -8.1931607 0 1051229 -8.1931607 -8.1931607 -7.5829186e-06 -0.00017103602 1.6610529e-05 0.00013167673 -8.1931607 0 Loop time of 7.30338 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 = -8.19303027496 -8.19316072777 -8.19316072777 Force two-norm initial, final = 0.0448531 1.51192e-06 Force max component initial, final = 0.0391742 4.59441e-07 Final line search alpha, max atom move = 1 4.59441e-07 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9042 | 6.9042 | 6.9042 | 0.0 | 94.53 Neigh | 0.040675 | 0.040675 | 0.040675 | 0.0 | 0.56 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 1.86 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.2219 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1051229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051229 -8.1892698 -8.1892698 7.1608003 -4.8898039 5.6189986 20.753206 -8.1892698 0 1051300 -8.1895146 -8.1895146 -0.052635526 -0.49154077 0.24422776 0.089406429 -8.1895146 0 1051400 -8.1895187 -8.1895187 0.038207454 -0.036258581 -0.21118458 0.36206553 -8.1895187 0 1051500 -8.1895202 -8.1895202 0.013117388 0.24511717 -0.049648047 -0.15611696 -8.1895202 0 1051600 -8.1895211 -8.1895211 0.014862159 0.012956386 0.068976465 -0.037346373 -8.1895211 0 1051700 -8.1895213 -8.1895213 0.037619477 0.052937002 0.025501938 0.034419491 -8.1895213 0 1051800 -8.1895213 -8.1895213 0.0043144395 0.0051127975 -0.00050013081 0.008330652 -8.1895213 0 1051900 -8.1895213 -8.1895213 8.0761039e-05 -0.0025953174 -0.0010019432 0.0038395437 -8.1895213 0 1052000 -8.1895213 -8.1895213 0.0026028668 0.0021015406 0.0027112059 0.0029958539 -8.1895213 0 1052100 -8.1895213 -8.1895213 3.1642158e-05 4.7985621e-05 -7.3554588e-07 4.7676399e-05 -8.1895213 0 1052200 -8.1895213 -8.1895213 3.8014587e-07 2.9288424e-07 2.7262744e-07 5.7492593e-07 -8.1895213 0 1052266 -8.1895213 -8.1895213 -1.9064904e-07 -2.2669078e-07 -2.5944857e-07 -8.5807782e-08 -8.1895213 0 Loop time of 16.5011 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 = -8.18926975092 -8.1895213274 -8.1895213274 Force two-norm initial, final = 0.0605056 9.88159e-10 Force max component initial, final = 0.0557371 6.96927e-10 Final line search alpha, max atom move = 1 6.96927e-10 Iterations, force evaluations = 1037 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.376 | 15.376 | 15.376 | 0.0 | 93.18 Neigh | 0.04457 | 0.04457 | 0.04457 | 0.0 | 0.27 Comm | 0.19342 | 0.19342 | 0.19342 | 0.0 | 1.17 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.26 Other | | 0.8438 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1052266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052266 -8.1852718 -8.1852718 7.9000082 -4.506936 5.2708081 22.936152 -8.1852718 0 1052300 -8.1855564 -8.1855564 -0.0015082192 0.023601118 -0.0019558368 -0.026169939 -8.1855564 0 1052400 -8.1855687 -8.1855687 -0.60363226 -0.7996607 -0.55691538 -0.45432071 -8.1855687 0 1052500 -8.1855716 -8.1855716 -0.051734302 0.17953094 -0.2246364 -0.11009744 -8.1855716 0 1052600 -8.1855718 -8.1855718 0.0079730842 0.094908637 -0.02630985 -0.044679535 -8.1855718 0 1052700 -8.1855719 -8.1855719 -0.0083950724 -0.0059247886 -0.008948401 -0.010312028 -8.1855719 0 1052800 -8.1855719 -8.1855719 -0.00065599505 -0.0011910704 -0.001579254 0.00080233925 -8.1855719 0 1052900 -8.1855719 -8.1855719 6.0773728e-05 3.6321878e-05 6.4222131e-05 8.1777175e-05 -8.1855719 0 1052972 -8.1855719 -8.1855719 -3.8895289e-09 4.4672235e-07 -4.8639731e-07 2.8006373e-08 -8.1855719 0 Loop time of 11.2364 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18527180508 -8.18557190277 -8.18557190277 Force two-norm initial, final = 0.0657965 1.70973e-08 Force max component initial, final = 0.0616176 3.71664e-09 Final line search alpha, max atom move = 0.5 1.85832e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 95.03 Neigh | 0.028392 | 0.028392 | 0.028392 | 0.0 | 0.25 Comm | 0.17731 | 0.17731 | 0.17731 | 0.0 | 1.58 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.20 Other | | 0.3303 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1052972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052972 -8.1815255 -8.1815255 7.6163904 -3.9233768 4.613003 22.159545 -8.1815255 0 1053000 -8.1817839 -8.1817839 0.61135664 1.0360797 1.0524915 -0.25450124 -8.1817839 0 1053100 -8.1817969 -8.1817969 0.68335893 0.76651114 0.74219351 0.54137215 -8.1817969 0 1053200 -8.1818016 -8.1818016 0.16123031 0.3980599 0.21470061 -0.12906958 -8.1818016 0 1053300 -8.1818024 -8.1818024 -0.10324126 0.033887695 -0.13754283 -0.20606865 -8.1818024 0 1053400 -8.1818031 -8.1818031 0.019231678 0.035522601 0.032353614 -0.010181181 -8.1818031 0 1053500 -8.1818031 -8.1818031 0.001733397 -0.0010430791 0.0012229919 0.005020278 -8.1818031 0 1053600 -8.1818031 -8.1818031 -9.1632663e-06 -0.00026118631 -0.00024389144 0.00047758796 -8.1818031 0 1053679 -8.1818031 -8.1818031 -1.3301102e-07 -2.5131113e-07 -2.0646548e-07 5.8743567e-08 -8.1818031 0 Loop time of 11.3434 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1815254839 -8.18180310198 -8.18180310198 Force two-norm initial, final = 0.0630993 2.00006e-08 Force max component initial, final = 0.0595506 5.06242e-09 Final line search alpha, max atom move = 0.5 2.53121e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 93.64 Neigh | 0.06675 | 0.06675 | 0.06675 | 0.0 | 0.59 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.38 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.6096 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14831 ave 14831 max 14831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14831 Ave neighs/atom = 127.853 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 : 1053679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053679 -8.1782863 -8.1782863 6.6795249 -3.2786516 3.8014496 19.515777 -8.1782863 0 1053700 -8.1784775 -8.1784775 1.0549867 6.5847457 -2.8768685 -0.54291719 -8.1784775 0 1053800 -8.1785017 -8.1785017 -0.026913143 -0.22447935 -0.35597861 0.49971853 -8.1785017 0 1053900 -8.178502 -8.178502 0.0070190614 0.013056084 0.019834809 -0.011833709 -8.178502 0 1054000 -8.178502 -8.178502 -0.0066244548 -0.015650857 -0.0064556287 0.0022331212 -8.178502 0 1054100 -8.178502 -8.178502 -0.00092579556 -0.0010489986 -0.0012173287 -0.00051105933 -8.178502 0 1054200 -8.178502 -8.178502 0.00043178769 0.00012456684 0.00027248924 0.00089830699 -8.178502 0 1054300 -8.178502 -8.178502 2.127986e-06 2.477705e-05 2.7976508e-05 -4.63696e-05 -8.178502 0 1054385 -8.178502 -8.178502 -8.8632601e-08 -1.5851379e-08 -1.8686471e-07 -6.3181715e-08 -8.178502 0 Loop time of 11.3123 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17828627069 -8.1785020381 -8.1785020381 Force two-norm initial, final = 0.0553633 1.95038e-08 Force max component initial, final = 0.0524629 5.40148e-09 Final line search alpha, max atom move = 0.5 2.70074e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.764 | 10.764 | 10.764 | 0.0 | 95.15 Neigh | 0.0082333 | 0.0082333 | 0.0082333 | 0.0 | 0.07 Comm | 0.088086 | 0.088086 | 0.088086 | 0.0 | 0.78 Output | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.18 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.01 Other | | 0.4303 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1054385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054385 -8.1756716 -8.1756716 5.4335246 -2.5898983 2.9544215 15.93605 -8.1756716 0 1054400 -8.1757942 -8.1757942 -0.17223236 3.1864486 0.90315174 -4.6062974 -8.1757942 0 1054500 -8.1758143 -8.1758143 0.26564943 0.2528217 0.15854636 0.38558022 -8.1758143 0 1054600 -8.1758154 -8.1758154 -0.17826708 -0.04400751 -0.27759883 -0.2131949 -8.1758154 0 1054700 -8.175816 -8.175816 0.05857161 0.03163479 0.096320453 0.047759586 -8.175816 0 1054800 -8.1758164 -8.1758164 -0.0056343799 0.012815311 -0.10430888 0.074590426 -8.1758164 0 1054900 -8.1758164 -8.1758164 -0.0067140865 -0.0020538461 0.018943657 -0.03703207 -8.1758164 0 1055000 -8.1758164 -8.1758164 0.00046819149 -0.0014967493 0.0010703088 0.0018310149 -8.1758164 0 1055094 -8.1758164 -8.1758164 1.2415923e-06 -0.0001321084 -7.2820165e-05 0.00020865334 -8.1758164 0 Loop time of 11.394 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17567162099 -8.1758164317 -8.1758164317 Force two-norm initial, final = 0.0450977 1.01207e-06 Force max component initial, final = 0.0428523 5.61061e-07 Final line search alpha, max atom move = 0.5 2.8053e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 93.27 Neigh | 0.070912 | 0.070912 | 0.070912 | 0.0 | 0.62 Comm | 0.19013 | 0.19013 | 0.19013 | 0.0 | 1.67 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 0.5045 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1055094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055094 -8.1737347 -8.1737347 4.0011112 -1.928759 2.0723177 11.859775 -8.1737347 0 1055100 -8.1737888 -8.1737888 -2.0826277 -2.3508534 0.19183467 -4.0888644 -8.1737888 0 1055200 -8.1738138 -8.1738138 -0.28099663 -0.090011069 -0.37809193 -0.37488689 -8.1738138 0 1055300 -8.1738155 -8.1738155 -0.087501139 -0.12160004 -0.045349646 -0.095553735 -8.1738155 0 1055400 -8.1738156 -8.1738156 -0.14207759 -0.095212781 -0.16026778 -0.17075221 -8.1738156 0 1055500 -8.1738157 -8.1738157 -0.023850213 0.005413953 -0.040819649 -0.036144944 -8.1738157 0 1055600 -8.1738157 -8.1738157 -0.0075458711 -0.0047558437 -0.015720131 -0.0021616384 -8.1738157 0 1055700 -8.1738157 -8.1738157 0.00098352023 -0.0023406564 0.0027599859 0.0025312312 -8.1738157 0 1055800 -8.1738157 -8.1738157 -3.8270568e-05 -0.00040371912 0.00031512492 -2.6217504e-05 -8.1738157 0 1055820 -8.1738157 -8.1738157 3.7930294e-06 -1.6944053e-05 -1.0343313e-05 3.8666454e-05 -8.1738157 0 Loop time of 11.6786 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17373465189 -8.17381573355 -8.17381573355 Force two-norm initial, final = 0.0335041 1.80688e-07 Force max component initial, final = 0.0318989 1.03999e-07 Final line search alpha, max atom move = 0.5 5.19994e-08 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.135 | 11.135 | 11.135 | 0.0 | 95.34 Neigh | 0.0053699 | 0.0053699 | 0.0053699 | 0.0 | 0.05 Comm | 0.12076 | 0.12076 | 0.12076 | 0.0 | 1.03 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.01 Other | | 0.4157 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1055820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055820 -8.1724956 -8.1724956 2.5649957 -1.2204493 1.3017569 7.6136794 -8.1724956 0 1055900 -8.1725286 -8.1725286 -0.064266752 0.13505093 -0.1403334 -0.18751778 -8.1725286 0 1056000 -8.1725291 -8.1725291 0.11361291 0.11700383 0.16206309 0.061771799 -8.1725291 0 1056100 -8.1725293 -8.1725293 0.0024652752 -0.056614667 -0.021205907 0.0852164 -8.1725293 0 1056200 -8.1725295 -8.1725295 -0.014894374 -0.013951332 -0.0095096722 -0.021222117 -8.1725295 0 1056300 -8.1725295 -8.1725295 6.8228525e-05 0.00034000208 0.00079464445 -0.00092996095 -8.1725295 0 1056400 -8.1725295 -8.1725295 2.4421602e-05 1.8749506e-05 2.5000528e-05 2.9514772e-05 -8.1725295 0 1056500 -8.1725295 -8.1725295 -1.2688925e-07 -5.7055014e-07 -2.4688443e-07 4.3676682e-07 -8.1725295 0 1056526 -8.1725295 -8.1725295 4.267495e-10 -4.742093e-10 2.0360416e-09 -2.8158383e-10 -8.1725295 0 Loop time of 11.3006 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17249555093 -8.17252948562 -8.17252948562 Force two-norm initial, final = 0.0214898 5.01e-10 Force max component initial, final = 0.0204821 1.096e-10 Final line search alpha, max atom move = 0.5 5.47998e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 96.19 Neigh | 0.023118 | 0.023118 | 0.023118 | 0.0 | 0.20 Comm | 0.20971 | 0.20971 | 0.20971 | 0.0 | 1.86 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.196 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1056526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056526 -8.1719612 -8.1719612 1.1244183 -0.53097457 0.56590402 3.3383255 -8.1719612 0 1056600 -8.1719679 -8.1719679 0.014367276 0.021080541 0.017733738 0.004287547 -8.1719679 0 1056700 -8.1719679 -8.1719679 -0.012145957 -0.016920918 -0.0075914851 -0.011925466 -8.1719679 0 1056800 -8.1719679 -8.1719679 0.00084117757 -0.0001815719 0.0018414162 0.00086368836 -8.1719679 0 1056886 -8.1719679 -8.1719679 3.9340818e-07 -7.7085285e-05 7.909443e-05 -8.289201e-07 -8.1719679 0 Loop time of 5.77585 on 1 procs for 360 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17196123804 -8.17196791675 -8.17196791675 Force two-norm initial, final = 0.00942103 3.33417e-07 Force max component initial, final = 0.00898177 2.12814e-07 Final line search alpha, max atom move = 0.5 1.06407e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4787 | 5.4787 | 5.4787 | 0.0 | 94.85 Neigh | 0.0026772 | 0.0026772 | 0.0026772 | 0.0 | 0.05 Comm | 0.094815 | 0.094815 | 0.094815 | 0.0 | 1.64 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.021115 | 0.021115 | 0.021115 | 0.0 | 0.37 Other | | 0.1785 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1056886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056886 -8.1721332 -8.1721332 -0.29285696 0.13765558 -0.14102662 -0.87519984 -8.1721332 0 1056900 -8.1721336 -8.1721336 -0.0068380327 -0.02190255 0.022670621 -0.021282169 -8.1721336 0 1057000 -8.1721337 -8.1721337 0.00070237409 0.00052430951 -0.0012774992 0.0028603119 -8.1721337 0 1057100 -8.1721337 -8.1721337 -0.00051614124 -0.0009856962 -0.0007460094 0.00018328186 -8.1721337 0 1057200 -8.1721337 -8.1721337 -6.4301793e-05 9.5245866e-06 -5.3263446e-05 -0.00014916652 -8.1721337 0 1057241 -8.1721337 -8.1721337 3.2751029e-08 5.3985994e-07 -5.3365819e-07 9.2051338e-08 -8.1721337 0 Loop time of 5.63046 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 = -8.17213321993 -8.17213365534 -8.17213365534 Force two-norm initial, final = 0.00246069 1.41932e-07 Force max component initial, final = 0.00235485 3.07487e-08 Final line search alpha, max atom move = 0.5 1.53744e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3367 | 5.3367 | 5.3367 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053695 | 0.053695 | 0.053695 | 0.0 | 0.95 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.01 Other | | 0.2392 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1057241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057241 -8.1730108 -8.1730108 -1.7088126 0.73614361 -0.82876498 -5.0338164 -8.1730108 0 1057300 -8.1730254 -8.1730254 -0.18202466 -0.16876619 -0.26245797 -0.11484981 -8.1730254 0 1057400 -8.1730259 -8.1730259 -0.0053844824 0.00018859753 -0.0094980757 -0.0068439689 -8.1730259 0 1057500 -8.1730259 -8.1730259 -0.0040442284 -0.0096895999 -0.0029443592 0.00050127397 -8.1730259 0 1057597 -8.1730259 -8.1730259 1.1192234e-07 1.4599225e-06 -2.3432473e-06 1.2190918e-06 -8.1730259 0 Loop time of 5.63745 on 1 procs for 356 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 = -8.17301079363 -8.17302594733 -8.17302594733 Force two-norm initial, final = 0.0141535 1.41592e-07 Force max component initial, final = 0.013544 3.06794e-08 Final line search alpha, max atom move = 0.5 1.53397e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3713 | 5.3713 | 5.3713 | 0.0 | 95.28 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.38 Comm | 0.086312 | 0.086312 | 0.086312 | 0.0 | 1.53 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.1573 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 1057597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057597 -8.1745868 -8.1745868 -3.0934069 1.3035836 -1.5288775 -9.0549267 -8.1745868 0 1057600 -8.1745907 -8.1745907 1.5000977 -2.4571481 1.4608963 5.496545 -8.1745907 0 1057700 -8.1746367 -8.1746367 0.0019556451 0.0026619858 0.024757034 -0.021552085 -8.1746367 0 1057800 -8.1746367 -8.1746367 0.0064536282 0.0072186793 0.00036889441 0.011773311 -8.1746367 0 1057900 -8.1746367 -8.1746367 0.0016191587 0.0069622 -0.0059713366 0.0038666127 -8.1746367 0 1058000 -8.1746367 -8.1746367 -1.9204974e-05 -9.9677504e-06 -1.2160989e-05 -3.5486182e-05 -8.1746367 0 1058093 -8.1746367 -8.1746367 2.7318523e-06 -4.2202984e-09 -9.4590453e-07 9.1456816e-06 -8.1746367 0 Loop time of 7.87885 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 = -8.17458682595 -8.17463669627 -8.17463669627 Force two-norm initial, final = 0.0254677 3.50818e-08 Force max component initial, final = 0.0243612 2.46056e-08 Final line search alpha, max atom move = 1 2.46056e-08 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3856 | 7.3856 | 7.3856 | 0.0 | 93.74 Neigh | 0.062893 | 0.062893 | 0.062893 | 0.0 | 0.80 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 1.53 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.017353 | 0.017353 | 0.017353 | 0.0 | 0.22 Other | | 0.2922 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1058093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058093 -8.1768486 -8.1768486 -4.3593111 1.9029528 -2.240958 -12.739928 -8.1768486 0 1058100 -8.1769162 -8.1769162 -0.43226549 -0.82003144 -0.74579203 0.26902699 -8.1769162 0 1058200 -8.1769497 -8.1769497 0.0032737996 -0.0034791938 0.018293448 -0.0049928555 -8.1769497 0 1058300 -8.1769498 -8.1769498 -0.038015216 -0.037008702 -0.050915564 -0.026121383 -8.1769498 0 1058400 -8.1769498 -8.1769498 -1.6966704e-05 -0.0027349727 0.0017713167 0.00091275586 -8.1769498 0 1058500 -8.1769498 -8.1769498 -6.3012959e-06 -2.4045891e-05 -2.499482e-05 3.0136823e-05 -8.1769498 0 1058600 -8.1769498 -8.1769498 -3.3267446e-07 -1.150924e-05 -1.971976e-05 3.0230977e-05 -8.1769498 0 1058669 -8.1769498 -8.1769498 5.5341111e-07 6.088798e-07 6.2463224e-07 4.2672128e-07 -8.1769498 0 Loop time of 9.15214 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17684862654 -8.17694982588 -8.17694982588 Force two-norm initial, final = 0.0359048 3.24709e-09 Force max component initial, final = 0.0342701 1.67992e-09 Final line search alpha, max atom move = 1 1.67992e-09 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6817 | 8.6817 | 8.6817 | 0.0 | 94.86 Neigh | 0.0070279 | 0.0070279 | 0.0070279 | 0.0 | 0.08 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 1.53 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.01 Other | | 0.3219 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1058669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058669 -8.1797611 -8.1797611 -5.5272403 2.4233283 -2.9855237 -16.019526 -8.1797611 0 1058700 -8.1799076 -8.1799076 0.06574597 -1.4345074 1.3077403 0.32400502 -8.1799076 0 1058800 -8.1799222 -8.1799222 -0.23146652 0.16124916 -0.58533114 -0.27031759 -8.1799222 0 1058900 -8.1799245 -8.1799245 -0.10015679 -0.24658441 0.061878703 -0.11576465 -8.1799245 0 1059000 -8.1799248 -8.1799248 0.0010671073 0.037900469 -0.068048683 0.033349535 -8.1799248 0 1059100 -8.1799249 -8.1799249 -0.0247467 0.0038631526 -0.008403016 -0.069700235 -8.1799249 0 1059200 -8.1799249 -8.1799249 -0.0052559759 0.017822319 0.018541927 -0.052132174 -8.1799249 0 1059300 -8.1799249 -8.1799249 0.0040661304 0.012171755 0.017128501 -0.017101865 -8.1799249 0 1059400 -8.179925 -8.179925 -0.013449504 -0.0013454528 -0.0071049707 -0.031898089 -8.179925 0 1059500 -8.179925 -8.179925 -0.0061778211 -0.01203842 -0.015986996 0.0094919523 -8.179925 0 1059600 -8.179925 -8.179925 0.00019611288 0.00017392009 0.00014633101 0.00026808754 -8.179925 0 1059700 -8.179925 -8.179925 -9.7150903e-06 2.6239919e-05 9.4331546e-06 -6.4818345e-05 -8.179925 0 1059726 -8.179925 -8.179925 -4.5735632e-09 1.4578032e-07 -1.4070052e-07 -1.8800485e-08 -8.179925 0 Loop time of 16.7735 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17976108696 -8.17992495945 -8.17992495945 Force two-norm initial, final = 0.0452446 3.14641e-08 Force max component initial, final = 0.0430828 7.41808e-09 Final line search alpha, max atom move = 0.5 3.70904e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 94.28 Neigh | 0.064692 | 0.064692 | 0.064692 | 0.0 | 0.39 Comm | 0.24346 | 0.24346 | 0.24346 | 0.0 | 1.45 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.043067 | 0.043067 | 0.043067 | 0.0 | 0.26 Other | | 0.6074 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 17 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 : 1059726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059726 -8.18324 -8.18324 -6.416855 3.0025939 -3.6408374 -18.612321 -8.18324 0 1059800 -8.1834641 -8.1834641 0.023399063 -0.25417801 0.16272466 0.16165054 -8.1834641 0 1059900 -8.1834659 -8.1834659 -0.19826746 -0.24112697 -0.042175712 -0.31149968 -8.1834659 0 1060000 -8.183466 -8.183466 0.0047340181 0.057925802 -0.03612717 -0.0075965777 -8.183466 0 1060100 -8.1834661 -8.1834661 -0.00085087241 0.01405337 4.3399294e-05 -0.016649387 -8.1834661 0 1060200 -8.1834662 -8.1834662 0.0043994225 0.0081188459 -0.008387238 0.01346666 -8.1834662 0 1060300 -8.1834662 -8.1834662 0.00015798487 4.8385929e-05 0.00013759914 0.00028796954 -8.1834662 0 1060394 -8.1834662 -8.1834662 -1.7929641e-06 9.8419365e-06 -3.6386431e-06 -1.1582186e-05 -8.1834662 0 Loop time of 10.6634 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 = -8.18324004663 -8.18346615388 -8.18346615388 Force two-norm initial, final = 0.052733 5.5797e-08 Force max component initial, final = 0.0500424 3.11418e-08 Final line search alpha, max atom move = 1 3.11418e-08 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.093 | 10.093 | 10.093 | 0.0 | 94.65 Neigh | 0.028407 | 0.028407 | 0.028407 | 0.0 | 0.27 Comm | 0.066181 | 0.066181 | 0.066181 | 0.0 | 0.62 Output | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.19 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.01 Other | | 0.4537 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1060394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060394 -8.1871045 -8.1871045 -6.9293733 3.5636609 -4.2447015 -20.107079 -8.1871045 0 1060400 -8.1872823 -8.1872823 -3.5005597 -3.0789715 -3.0698337 -4.3528739 -8.1872823 0 1060500 -8.1873642 -8.1873642 -0.25931857 -0.13898234 -0.051694275 -0.58727911 -8.1873642 0 1060600 -8.1873679 -8.1873679 -0.12116468 -0.25419568 -0.17451407 0.065215694 -8.1873679 0 1060700 -8.1873697 -8.1873697 -0.17330494 -0.04672481 -0.056316095 -0.41687393 -8.1873697 0 1060800 -8.1873736 -8.1873736 -0.0050853896 -0.025713888 0.02568549 -0.015227771 -8.1873736 0 1060900 -8.1873736 -8.1873736 0.00099093469 -0.0011389339 0.00074834355 0.0033633944 -8.1873736 0 1060970 -8.1873736 -8.1873736 -4.2401076e-05 0.00026946101 -0.00035207764 -4.4586599e-05 -8.1873736 0 Loop time of 9.24658 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18710451329 -8.18737364439 -8.18737364439 Force two-norm initial, final = 0.057274 1.27596e-06 Force max component initial, final = 0.0540445 9.46082e-07 Final line search alpha, max atom move = 1 9.46082e-07 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7338 | 8.7338 | 8.7338 | 0.0 | 94.45 Neigh | 0.09506 | 0.09506 | 0.09506 | 0.0 | 1.03 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 1.52 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.01 Other | | 0.2761 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1060970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060970 -8.1910183 -8.1910183 -6.8285917 4.0746597 -4.7294731 -19.830962 -8.1910183 0 1061000 -8.1912557 -8.1912557 0.22187706 -0.35898625 0.78263764 0.2419798 -8.1912557 0 1061100 -8.1912836 -8.1912836 -0.19435671 0.027229292 0.11235238 -0.7226518 -8.1912836 0 1061200 -8.1912841 -8.1912841 0.031966194 0.018968987 -0.004701122 0.081630718 -8.1912841 0 1061300 -8.1912842 -8.1912842 -0.061259154 0.0063809486 -0.063395082 -0.12676333 -8.1912842 0 1061400 -8.1912842 -8.1912842 -0.0046082584 0.019319175 -0.02709597 -0.0060479804 -8.1912842 0 1061500 -8.1912842 -8.1912842 -0.00097225615 -0.0030098281 0.00089562328 -0.00080256363 -8.1912842 0 1061597 -8.1912842 -8.1912842 6.8182763e-06 -0.00034307739 0.00030339145 6.0140771e-05 -8.1912842 0 Loop time of 10.0578 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 = -8.19101833939 -8.19128422875 -8.19128422875 Force two-norm initial, final = 0.0570732 1.43532e-06 Force max component initial, final = 0.0532848 9.21396e-07 Final line search alpha, max atom move = 1 9.21396e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4042 | 9.4042 | 9.4042 | 0.0 | 93.50 Neigh | 0.11032 | 0.11032 | 0.11032 | 0.0 | 1.10 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 1.17 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.22 Other | | 0.4039 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1061597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061597 -8.1944222 -8.1944222 -5.808345 4.4317764 -4.9826043 -16.874207 -8.1944222 0 1061600 -8.1944368 -8.1944368 1.8435811 -6.1651527 4.4974759 7.1984201 -8.1944368 0 1061700 -8.1946152 -8.1946152 0.26145265 0.37754983 0.20128323 0.20552489 -8.1946152 0 1061800 -8.1946163 -8.1946163 0.03325928 0.00075699876 0.0023437641 0.096677078 -8.1946163 0 1061900 -8.1946164 -8.1946164 0.0087688425 0.016569466 0.028318589 -0.018581527 -8.1946164 0 1062000 -8.1946165 -8.1946165 0.006782259 0.016471297 0.031145253 -0.027269772 -8.1946165 0 1062100 -8.1946165 -8.1946165 0.0028478591 -0.017786033 0.013762595 0.012567015 -8.1946165 0 1062200 -8.1946165 -8.1946165 0.0056279717 0.0061916666 -0.0020804884 0.012772737 -8.1946165 0 1062300 -8.1946165 -8.1946165 0.0031562137 0.0063031674 0.0071499795 -0.0039845058 -8.1946165 0 1062400 -8.1946165 -8.1946165 -0.0007425346 -0.00049701645 -0.00075951586 -0.00097107149 -8.1946165 0 1062500 -8.1946165 -8.1946165 3.0016935e-05 8.1989131e-05 8.8309166e-05 -8.024749e-05 -8.1946165 0 1062600 -8.1946165 -8.1946165 4.9479612e-06 1.74327e-06 4.1222076e-06 8.978406e-06 -8.1946165 0 1062674 -8.1946165 -8.1946165 1.0111272e-09 4.3129951e-08 -5.2263836e-08 1.2167267e-08 -8.1946165 0 Loop time of 17.0685 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1944221874 -8.19461649753 -8.19461649753 Force two-norm initial, final = 0.0497638 7.75483e-10 Force max component initial, final = 0.0453259 1.72776e-10 Final line search alpha, max atom move = 0.5 8.63879e-11 Iterations, force evaluations = 1077 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.11 | 16.11 | 16.11 | 0.0 | 94.39 Neigh | 0.025358 | 0.025358 | 0.025358 | 0.0 | 0.15 Comm | 0.18293 | 0.18293 | 0.18293 | 0.0 | 1.07 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.022761 | 0.022761 | 0.022761 | 0.0 | 0.13 Other | | 0.7268 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1062674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062674 -8.196535 -8.196535 -3.4492042 4.7543532 -4.8296859 -10.27228 -8.196535 0 1062700 -8.1966014 -8.1966014 0.34650705 0.35209632 0.32123685 0.36618797 -8.1966014 0 1062800 -8.1966078 -8.1966078 0.0039108259 0.0088714477 0.0021341438 0.00072688628 -8.1966078 0 1062900 -8.1966078 -8.1966078 0.0025548248 -0.011190191 0.0045058143 0.014348851 -8.1966078 0 1063000 -8.1966078 -8.1966078 0.0051353297 0.0011960335 0.0064468431 0.0077631126 -8.1966078 0 1063100 -8.1966078 -8.1966078 -0.0016063475 0.000324018 0.00043253247 -0.0055755929 -8.1966078 0 1063119 -8.1966078 -8.1966078 0.00052242639 0.0004611064 0.00033890668 0.00076726609 -8.1966078 0 Loop time of 7.0625 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 = -8.19653496844 -8.19660782113 -8.19660782113 Force two-norm initial, final = 0.0336227 3.01285e-06 Force max component initial, final = 0.0275853 2.06053e-06 Final line search alpha, max atom move = 1 2.06053e-06 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6573 | 6.6573 | 6.6573 | 0.0 | 94.26 Neigh | 0.065044 | 0.065044 | 0.065044 | 0.0 | 0.92 Comm | 0.057271 | 0.057271 | 0.057271 | 0.0 | 0.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.01 Other | | 0.2818 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1063119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063119 -8.1965384 -8.1965384 0.22767686 4.6683618 -4.1606215 0.17529022 -8.1965384 0 1063200 -8.19654 -8.19654 0.0017341048 0.0022015863 0.0010609306 0.0019397975 -8.19654 0 1063226 -8.19654 -8.19654 -2.8057242e-05 -9.7806399e-07 -6.8167768e-05 -1.5025893e-05 -8.19654 0 Loop time of 1.67669 on 1 procs for 107 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 = -8.19653842076 -8.1965399737 -8.1965399737 Force two-norm initial, final = 0.0167971 2.46344e-07 Force max component initial, final = 0.0125346 1.83056e-07 Final line search alpha, max atom move = 0.5 9.15282e-08 Iterations, force evaluations = 107 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039659 | 0.0039659 | 0.0039659 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Other | | 0.04879 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1063226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063226 -8.1940169 -8.1940169 4.7136299 4.1974767 -3.0636518 13.007065 -8.1940169 0 1063300 -8.1941187 -8.1941187 0.043912704 0.050670463 0.18368907 -0.10262142 -8.1941187 0 1063400 -8.1941198 -8.1941198 -0.12091409 -0.048023459 -0.12274455 -0.19197428 -8.1941198 0 1063500 -8.1941199 -8.1941199 -0.084241873 -0.037453074 -0.084665384 -0.13060716 -8.1941199 0 1063600 -8.19412 -8.19412 0.019711051 0.038469031 0.0039925383 0.016671583 -8.19412 0 1063700 -8.19412 -8.19412 -0.0058285736 0.0050998709 -0.017113811 -0.0054717806 -8.19412 0 1063800 -8.19412 -8.19412 0.000292605 0.0017702927 -0.001991197 0.0010987193 -8.19412 0 1063900 -8.19412 -8.19412 4.084733e-05 6.9201744e-05 -3.1753592e-05 8.5093838e-05 -8.19412 0 1063932 -8.19412 -8.19412 -3.0894788e-08 -7.2154207e-07 1.9319082e-07 4.3566689e-07 -8.19412 0 Loop time of 11.1697 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19401690994 -8.19411995965 -8.19411995965 Force two-norm initial, final = 0.0384153 7.60781e-08 Force max component initial, final = 0.0349245 1.70156e-08 Final line search alpha, max atom move = 0.5 8.50782e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 96.09 Neigh | 0.02723 | 0.02723 | 0.02723 | 0.0 | 0.24 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 1.26 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 0.2672 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1063932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063932 -8.1893296 -8.1893296 8.898397 3.2211486 -1.7812094 25.255252 -8.1893296 0 1064000 -8.1896877 -8.1896877 -0.016163227 0.046722608 -0.14821507 0.053002782 -8.1896877 0 1064100 -8.1896949 -8.1896949 0.033986572 0.034793682 0.032893034 0.034272999 -8.1896949 0 1064200 -8.189695 -8.189695 0.0013209714 0.010118543 0.015631716 -0.021787345 -8.189695 0 1064300 -8.189695 -8.189695 -0.0018201759 -0.0026688958 0.00051322281 -0.0033048548 -8.189695 0 1064400 -8.189695 -8.189695 3.9997957e-05 5.7622965e-05 6.9253138e-05 -6.8822316e-06 -8.189695 0 1064456 -8.189695 -8.189695 -5.7507855e-06 -1.4273551e-05 1.3890523e-05 -1.6869329e-05 -8.189695 0 Loop time of 8.34894 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 = -8.18932958227 -8.18969500418 -8.18969500418 Force two-norm initial, final = 0.0701893 8.81977e-08 Force max component initial, final = 0.067824 4.52997e-08 Final line search alpha, max atom move = 1 4.52997e-08 Iterations, force evaluations = 524 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8989 | 7.8989 | 7.8989 | 0.0 | 94.61 Neigh | 0.051548 | 0.051548 | 0.051548 | 0.0 | 0.62 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 1.41 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.01 Other | | 0.2792 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1064456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064456 -8.1834055 -8.1834055 11.752462 1.9379689 -0.63888413 33.958301 -8.1834055 0 1064500 -8.1840048 -8.1840048 -0.53589777 -0.37769665 -1.588143 0.35814637 -8.1840048 0 1064600 -8.1840339 -8.1840339 0.040757304 0.047059366 0.039150334 0.036062213 -8.1840339 0 1064700 -8.1840342 -8.1840342 0.0020336612 -0.015349838 0.0092133141 0.012237507 -8.1840342 0 1064800 -8.1840342 -8.1840342 0.00071591022 0.0001661811 0.0017608621 0.00022068747 -8.1840342 0 1064900 -8.1840342 -8.1840342 0.00073651827 0.0013652084 -0.0009089226 0.001753269 -8.1840342 0 1064981 -8.1840342 -8.1840342 -8.3101926e-06 -5.7227062e-06 -2.4023619e-05 4.8157477e-06 -8.1840342 0 Loop time of 8.42153 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 = -8.18340545474 -8.18403416357 -8.18403416357 Force two-norm initial, final = 0.0935809 7.2245e-08 Force max component initial, final = 0.0912282 6.45679e-08 Final line search alpha, max atom move = 1 6.45679e-08 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9282 | 7.9282 | 7.9282 | 0.0 | 94.14 Neigh | 0.077698 | 0.077698 | 0.077698 | 0.0 | 0.92 Comm | 0.20037 | 0.20037 | 0.20037 | 0.0 | 2.38 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.214 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1064981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064981 -8.1771664 -8.1771664 12.919694 0.56177995 0.16232669 38.034974 -8.1771664 0 1065000 -8.1778224 -8.1778224 -0.88112408 -2.7693902 -0.10361766 0.22963565 -8.1778224 0 1065100 -8.1779093 -8.1779093 -0.023983284 -0.24469602 0.1356451 0.037101073 -8.1779093 0 1065200 -8.1779276 -8.1779276 0.32394583 0.61597807 0.23790931 0.11795011 -8.1779276 0 1065300 -8.1779293 -8.1779293 0.28693791 0.3289724 0.48229312 0.04954821 -8.1779293 0 1065400 -8.1779301 -8.1779301 -0.052890672 -0.1315077 -0.025362499 -0.0018018146 -8.1779301 0 1065500 -8.1779301 -8.1779301 -0.0033824274 0.01103882 -0.021089935 -9.6167023e-05 -8.1779301 0 1065600 -8.1779302 -8.1779302 -0.0074564926 -0.013509828 0.0036255846 -0.012485234 -8.1779302 0 1065700 -8.1779302 -8.1779302 0.0019977509 0.0040330534 0.0043803432 -0.0024201438 -8.1779302 0 1065765 -8.1779302 -8.1779302 4.6928973e-06 -6.0196814e-05 -4.8040315e-05 0.00012231582 -8.1779302 0 Loop time of 12.5661 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17716639412 -8.17793017002 -8.17793017002 Force two-norm initial, final = 0.104632 7.46985e-07 Force max component initial, final = 0.102228 3.2873e-07 Final line search alpha, max atom move = 1 3.2873e-07 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.477 | 11.477 | 11.477 | 0.0 | 91.34 Neigh | 0.17874 | 0.17874 | 0.17874 | 0.0 | 1.42 Comm | 0.24209 | 0.24209 | 0.24209 | 0.0 | 1.93 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.01 Other | | 0.6661 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1065765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065765 -8.1712117 -8.1712117 12.749752 -0.59434044 0.61391888 38.229676 -8.1712117 0 1065800 -8.1719197 -8.1719197 -0.87451716 -0.48561501 -1.0051639 -1.1327725 -8.1719197 0 1065900 -8.1719688 -8.1719688 0.1782631 -0.085099266 -0.57010786 1.1899964 -8.1719688 0 1066000 -8.17197 -8.17197 0.088543169 0.13160145 0.06299968 0.07102838 -8.17197 0 1066100 -8.1719701 -8.1719701 -0.007931531 0.07196441 0.012214191 -0.1079732 -8.1719701 0 1066200 -8.1719702 -8.1719702 -0.00059254558 0.0021754218 -0.064480179 0.06052712 -8.1719702 0 1066300 -8.1719702 -8.1719702 -0.0037543221 -0.00099439451 -0.0026678622 -0.0076007096 -8.1719702 0 1066400 -8.1719702 -8.1719702 0.002064908 -0.00060252667 -0.0010679527 0.0078652033 -8.1719702 0 1066500 -8.1719702 -8.1719702 -0.0011444824 -0.0012869425 -0.0019210013 -0.00022550343 -8.1719702 0 1066600 -8.1719702 -8.1719702 -1.4060213e-06 6.5899319e-07 -3.2521056e-07 -4.5518465e-06 -8.1719702 0 1066630 -8.1719702 -8.1719702 -4.5409451e-08 3.7379167e-08 -9.2046468e-08 -8.1561051e-08 -8.1719702 0 Loop time of 13.7454 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 = -8.17121173555 -8.17197016771 -8.17197016771 Force two-norm initial, final = 0.10517 3.78753e-10 Force max component initial, final = 0.102806 2.4765e-10 Final line search alpha, max atom move = 1 2.4765e-10 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 96.42 Neigh | 0.048525 | 0.048525 | 0.048525 | 0.0 | 0.35 Comm | 0.073364 | 0.073364 | 0.073364 | 0.0 | 0.53 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 0.3686 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1066630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066630 -8.1658342 -8.1658342 11.837732 -1.2574462 0.81154106 35.9591 -8.1658342 0 1066700 -8.1664866 -8.1664866 0.46136698 1.0224633 0.011837355 0.34980032 -8.1664866 0 1066800 -8.1664959 -8.1664959 -0.089905282 -0.34096554 -0.013930199 0.085179897 -8.1664959 0 1066900 -8.1664984 -8.1664984 0.16002346 0.010390811 0.24996729 0.21971227 -8.1664984 0 1067000 -8.1665 -8.1665 0.0033951058 -0.010702116 0.013274418 0.0076130154 -8.1665 0 1067100 -8.1665007 -8.1665007 -0.0033016384 -0.0035956813 -0.0028363424 -0.0034728915 -8.1665007 0 1067200 -8.1665007 -8.1665007 0.00074086672 0.0017675803 -0.00033091749 0.00078593737 -8.1665007 0 1067300 -8.1665007 -8.1665007 4.1728374e-05 0.0011897221 -0.00012964327 -0.00093489372 -8.1665007 0 1067370 -8.1665007 -8.1665007 -9.4850449e-05 -0.00065941632 -0.00044414099 0.00081900596 -8.1665007 0 Loop time of 11.7796 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16583420462 -8.16650066291 -8.16650066291 Force two-norm initial, final = 0.098969 3.08104e-06 Force max component initial, final = 0.0967534 2.20359e-06 Final line search alpha, max atom move = 1 2.20359e-06 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.219 | 11.219 | 11.219 | 0.0 | 95.24 Neigh | 0.062063 | 0.062063 | 0.062063 | 0.0 | 0.53 Comm | 0.21922 | 0.21922 | 0.21922 | 0.0 | 1.86 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.04244 | 0.04244 | 0.04244 | 0.0 | 0.36 Other | | 0.2364 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1067370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067370 -8.1681891 -8.1681891 -3.339887 -0.72836052 0.87446173 -10.165762 -8.1681891 0 1067400 -8.1682454 -8.1682454 0.66358425 -0.78133662 2.7345239 0.037565476 -8.1682454 0 1067500 -8.1682512 -8.1682512 0.0096312066 -0.18164719 0.40337943 -0.19283863 -8.1682512 0 1067600 -8.1682527 -8.1682527 0.035654395 -0.036473152 0.22915974 -0.085723403 -8.1682527 0 1067700 -8.168253 -8.168253 0.0025712463 0.0083337277 0.082875008 -0.083494997 -8.168253 0 1067800 -8.168253 -8.168253 0.013348904 0.0058743893 0.019535005 0.014637316 -8.168253 0 1067900 -8.1682531 -8.1682531 0.017951555 -0.0071000155 0.034483718 0.026470962 -8.1682531 0 1068000 -8.1682531 -8.1682531 0.00084695457 -0.0020541338 0.00071857406 0.0038764234 -8.1682531 0 1068100 -8.1682531 -8.1682531 0.00023630378 0.00011138537 0.00022037051 0.00037715545 -8.1682531 0 1068187 -8.1682531 -8.1682531 -0.0001190161 -0.00016220008 -0.0001953022 4.539894e-07 -8.1682531 0 Loop time of 12.9542 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 = -8.16818914117 -8.16825305431 -8.16825305431 Force two-norm initial, final = 0.0281236 6.89972e-07 Force max component initial, final = 0.0273671 5.2567e-07 Final line search alpha, max atom move = 1 5.2567e-07 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.217 | 12.217 | 12.217 | 0.0 | 94.31 Neigh | 0.044774 | 0.044774 | 0.044774 | 0.0 | 0.35 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 1.18 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.01 Other | | 0.5376 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1068187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068187 -8.1629141 -8.1629141 10.427693 -1.7288756 1.1091475 31.902807 -8.1629141 0 1068200 -8.1633387 -8.1633387 0.7026968 0.56803327 1.0121574 0.52789978 -8.1633387 0 1068300 -8.163441 -8.163441 0.056851012 0.27189146 0.044336335 -0.14567475 -8.163441 0 1068400 -8.1634421 -8.1634421 0.090194541 0.10221957 -0.0047911124 0.17315517 -8.1634421 0 1068500 -8.1634422 -8.1634422 -0.055140182 -0.10637846 -0.04594274 -0.013099347 -8.1634422 0 1068600 -8.1634422 -8.1634422 -0.0026577517 -0.0019550536 -0.0060112749 -6.926566e-06 -8.1634422 0 1068700 -8.1634423 -8.1634423 -0.0021406314 -0.005427822 0.0010140498 -0.0020081219 -8.1634423 0 1068800 -8.1634423 -8.1634423 0.00042910341 0.00094043525 -6.2299343e-05 0.00040917432 -8.1634423 0 1068891 -8.1634423 -8.1634423 -3.0136011e-07 2.1315925e-06 -2.0864735e-06 -9.4919924e-07 -8.1634423 0 Loop time of 11.1872 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1629140716 -8.1634422548 -8.1634422548 Force two-norm initial, final = 0.0879003 2.93886e-08 Force max component initial, final = 0.0858701 7.75167e-09 Final line search alpha, max atom move = 0.5 3.87583e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 93.57 Neigh | 0.067577 | 0.067577 | 0.067577 | 0.0 | 0.60 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 1.48 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.01 Other | | 0.4854 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1068891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068891 -8.1589211 -8.1589211 8.990981 -1.7743909 1.0197203 27.727614 -8.1589211 0 1068900 -8.1591933 -8.1591933 8.2760276 12.965291 9.1048103 2.7579821 -8.1591933 0 1069000 -8.1593215 -8.1593215 -0.13991167 -0.14364446 -0.078394879 -0.19769566 -8.1593215 0 1069100 -8.1593227 -8.1593227 0.010483811 -0.0066873086 0.068088394 -0.029949653 -8.1593227 0 1069200 -8.1593227 -8.1593227 0.0030114824 -0.0014417343 -0.002492211 0.012968393 -8.1593227 0 1069300 -8.1593227 -8.1593227 0.00066723446 0.0017025035 0.00038215207 -8.2952219e-05 -8.1593227 0 1069400 -8.1593227 -8.1593227 0.00048520153 0.00052182518 0.00022023571 0.00071354371 -8.1593227 0 1069500 -8.1593227 -8.1593227 -1.0845818e-05 -1.5814895e-05 -1.2709125e-05 -4.0134322e-06 -8.1593227 0 1069582 -8.1593227 -8.1593227 2.2749345e-07 1.9926774e-07 1.9766445e-07 2.8554816e-07 -8.1593227 0 Loop time of 11.0115 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 = -8.1589211134 -8.15932274305 -8.15932274305 Force two-norm initial, final = 0.0764392 1.34727e-09 Force max component initial, final = 0.0746684 7.68955e-10 Final line search alpha, max atom move = 1 7.68955e-10 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 93.81 Neigh | 0.052984 | 0.052984 | 0.052984 | 0.0 | 0.48 Comm | 0.14491 | 0.14491 | 0.14491 | 0.0 | 1.32 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.4819 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 1069582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069582 -8.1556305 -8.1556305 7.4794028 -1.6420122 0.8840752 23.196145 -8.1556305 0 1069600 -8.1558711 -8.1558711 0.89285764 4.4158956 -1.5674464 -0.16987635 -8.1558711 0 1069700 -8.1559144 -8.1559144 0.03011105 0.040827701 0.05338418 -0.0038787325 -8.1559144 0 1069800 -8.1559146 -8.1559146 -0.12522273 -0.20156704 -0.12128457 -0.052816582 -8.1559146 0 1069900 -8.1559147 -8.1559147 0.006105413 0.0038879031 0.0069137304 0.0075146056 -8.1559147 0 1070000 -8.1559147 -8.1559147 -4.5716372e-05 -0.00011924635 -8.6292176e-05 6.8389407e-05 -8.1559147 0 1070100 -8.1559147 -8.1559147 -2.8845291e-05 -0.0002118026 -9.2818738e-05 0.00021808546 -8.1559147 0 1070172 -8.1559147 -8.1559147 9.7652554e-06 1.91635e-05 -3.6248099e-06 1.3757076e-05 -8.1559147 0 Loop time of 9.36026 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15563049366 -8.155914666 -8.155914666 Force two-norm initial, final = 0.063975 6.48604e-08 Force max component initial, final = 0.0624927 5.16497e-08 Final line search alpha, max atom move = 1 5.16497e-08 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7914 | 8.7914 | 8.7914 | 0.0 | 93.92 Neigh | 0.042105 | 0.042105 | 0.042105 | 0.0 | 0.45 Comm | 0.063041 | 0.063041 | 0.063041 | 0.0 | 0.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.01 Other | | 0.4623 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1070172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070172 -8.15302 -8.15302 5.8823992 -1.5295184 0.69860989 18.478106 -8.15302 0 1070200 -8.1531896 -8.1531896 -0.253452 -0.3753415 -0.22084072 -0.16417379 -8.1531896 0 1070300 -8.1532033 -8.1532033 -0.027615128 -0.030828233 -0.032304898 -0.019712253 -8.1532033 0 1070400 -8.1532034 -8.1532034 -0.047242633 -0.040162615 -0.034103987 -0.067461296 -8.1532034 0 1070500 -8.1532034 -8.1532034 -0.00096755532 -6.2335119e-05 -0.0002994432 -0.0025408876 -8.1532034 0 1070594 -8.1532034 -8.1532034 -8.1984357e-05 -0.0001481282 -3.2840315e-05 -6.4984554e-05 -8.1532034 0 Loop time of 6.66999 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15302001676 -8.15320344795 -8.15320344795 Force two-norm initial, final = 0.0510124 7.07218e-07 Force max component initial, final = 0.0498006 3.99355e-07 Final line search alpha, max atom move = 1 3.99355e-07 Iterations, force evaluations = 422 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3611 | 6.3611 | 6.3611 | 0.0 | 95.37 Neigh | 0.065214 | 0.065214 | 0.065214 | 0.0 | 0.98 Comm | 0.056857 | 0.056857 | 0.056857 | 0.0 | 0.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.01 Other | | 0.1858 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1070594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070594 -8.1510552 -8.1510552 4.4284965 -1.2082407 0.53917073 13.954559 -8.1510552 0 1070600 -8.1511233 -8.1511233 -2.9624757 -2.3624236 -1.6050921 -4.9199113 -8.1511233 0 1070700 -8.151158 -8.151158 -0.070031399 -0.084204904 -0.18908295 0.063193658 -8.151158 0 1070800 -8.1511602 -8.1511602 0.073919324 0.14301324 0.07554657 0.0031981672 -8.1511602 0 1070900 -8.1511608 -8.1511608 -0.077355082 -0.15759921 0.082685623 -0.15715166 -8.1511608 0 1071000 -8.1511614 -8.1511614 3.8431572e-05 -0.0088662286 -0.00022648558 0.0092080089 -8.1511614 0 1071100 -8.1511615 -8.1511615 0.0010489821 0.00011141645 0.0017702408 0.0012652891 -8.1511615 0 1071178 -8.1511615 -8.1511615 -2.6402336e-05 -3.199101e-05 -1.9437797e-05 -2.77782e-05 -8.1511615 0 Loop time of 9.28552 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 = -8.15105516116 -8.15116145526 -8.15116145526 Force two-norm initial, final = 0.0385375 1.50992e-07 Force max component initial, final = 0.0376206 8.62678e-08 Final line search alpha, max atom move = 1 8.62678e-08 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6299 | 8.6299 | 8.6299 | 0.0 | 92.94 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 0.31 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 1.20 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.01 Other | | 0.5137 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1071178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071178 -8.149712 -8.149712 3.0524876 -0.82098047 0.38751498 9.5909283 -8.149712 0 1071200 -8.149757 -8.149757 0.79071625 0.96954774 -0.91031702 2.312918 -8.149757 0 1071300 -8.1497605 -8.1497605 0.019078207 -0.081871906 -0.11689368 0.25600021 -8.1497605 0 1071400 -8.1497617 -8.1497617 -0.0043512838 0.052373627 -0.065686872 0.00025939317 -8.1497617 0 1071500 -8.1497623 -8.1497623 0.045909631 -0.029620318 0.14878334 0.018565873 -8.1497623 0 1071600 -8.1497629 -8.1497629 0.038709265 0.065598009 0.051017826 -0.00048803827 -8.1497629 0 1071700 -8.1497629 -8.1497629 0.00031733081 0.0012889398 -0.00031219434 -2.4753034e-05 -8.1497629 0 1071713 -8.1497629 -8.1497629 4.6408411e-05 0.00025135734 9.3426756e-05 -0.00020555886 -8.1497629 0 Loop time of 8.44313 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 = -8.14971195488 -8.14976289915 -8.14976289915 Force two-norm initial, final = 0.0264845 1.12697e-06 Force max component initial, final = 0.0258627 6.77925e-07 Final line search alpha, max atom move = 1 6.77925e-07 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0605 | 8.0605 | 8.0605 | 0.0 | 95.47 Neigh | 0.0053496 | 0.0053496 | 0.0053496 | 0.0 | 0.06 Comm | 0.09713 | 0.09713 | 0.09713 | 0.0 | 1.15 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.2789 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1071713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071713 -8.148969 -8.148969 1.6722728 -0.48752774 0.23215951 5.2721867 -8.148969 0 1071800 -8.1489843 -8.1489843 -0.42161871 -0.33955561 -0.47479276 -0.45050775 -8.1489843 0 1071900 -8.1489847 -8.1489847 0.032292117 0.049474663 0.027968234 0.019433455 -8.1489847 0 1072000 -8.1489848 -8.1489848 -0.022333812 -0.027189901 -0.04177315 0.0019616151 -8.1489848 0 1072100 -8.1489848 -8.1489848 -0.01018939 -0.014009398 0.011846643 -0.028405414 -8.1489848 0 1072200 -8.1489848 -8.1489848 -0.00020944279 -0.00030561431 -0.00037874848 5.6034419e-05 -8.1489848 0 1072300 -8.1489848 -8.1489848 -2.11073e-05 6.2907389e-06 -2.0912332e-05 -4.8700306e-05 -8.1489848 0 1072349 -8.1489848 -8.1489848 5.4126463e-06 1.4261477e-05 2.7505842e-06 -7.7412185e-07 -8.1489848 0 Loop time of 10.0432 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14896896638 -8.14898477416 -8.14898477416 Force two-norm initial, final = 0.014574 3.92795e-08 Force max component initial, final = 0.0142192 3.84674e-08 Final line search alpha, max atom move = 1 3.84674e-08 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7747 | 9.7747 | 9.7747 | 0.0 | 97.33 Neigh | 0.02295 | 0.02295 | 0.02295 | 0.0 | 0.23 Comm | 0.043583 | 0.043583 | 0.043583 | 0.0 | 0.43 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.01 Other | | 0.2003 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1072349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072349 -8.1488067 -8.1488067 0.32989514 -0.17881791 0.053598067 1.1149053 -8.1488067 0 1072400 -8.1488074 -8.1488074 0.05186077 0.03932412 0.06369727 0.05256092 -8.1488074 0 1072500 -8.1488074 -8.1488074 0.0033623346 0.0074143052 0.0080973283 -0.0054246298 -8.1488074 0 1072600 -8.1488074 -8.1488074 -1.6874422e-05 0.00019358416 -8.6727613e-05 -0.00015747981 -8.1488074 0 1072660 -8.1488074 -8.1488074 1.773725e-07 -6.3011252e-08 -1.2739567e-06 1.8690854e-06 -8.1488074 0 Loop time of 4.93102 on 1 procs for 311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14880667405 -8.14880743762 -8.14880743762 Force two-norm initial, final = 0.00311305 8.98998e-09 Force max component initial, final = 0.00300721 5.04144e-09 Final line search alpha, max atom move = 1 5.04144e-09 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4764 | 4.4764 | 4.4764 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088873 | 0.088873 | 0.088873 | 0.0 | 1.80 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.021066 | 0.021066 | 0.021066 | 0.0 | 0.43 Other | | 0.3446 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1072660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072660 -8.1492253 -8.1492253 -0.94640069 0.17827149 -0.10302651 -2.914447 -8.1492253 0 1072700 -8.1492299 -8.1492299 0.072187816 0.082758404 0.077210423 0.056594622 -8.1492299 0 1072800 -8.1492301 -8.1492301 -0.0089792905 -0.0074405539 -0.0025341187 -0.016963199 -8.1492301 0 1072900 -8.1492301 -8.1492301 0.00068226762 0.00083232648 0.001508798 -0.0002943216 -8.1492301 0 1072936 -8.1492301 -8.1492301 -0.00015020654 -1.8044793e-05 -3.5235073e-05 -0.00039733974 -8.1492301 0 Loop time of 4.39043 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1492252793 -8.14923007482 -8.14923007482 Force two-norm initial, final = 0.00802459 1.32725e-06 Force max component initial, final = 0.00786123 1.07175e-06 Final line search alpha, max atom move = 1 1.07175e-06 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1804 | 4.1804 | 4.1804 | 0.0 | 95.22 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.03 Comm | 0.046825 | 0.046825 | 0.046825 | 0.0 | 1.07 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.01 Other | | 0.1612 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1072936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072936 -8.1502373 -8.1502373 -2.1863819 0.49911047 -0.26451087 -6.7937453 -8.1502373 0 1073000 -8.1502639 -8.1502639 0.029158138 -0.03862784 -0.065997835 0.19210009 -8.1502639 0 1073100 -8.1502645 -8.1502645 0.0029697198 0.011833884 -0.013606357 0.010681633 -8.1502645 0 1073200 -8.1502645 -8.1502645 0.00024019431 -0.00012060185 -0.00024294366 0.0010841284 -8.1502645 0 1073300 -8.1502645 -8.1502645 -1.3716397e-05 -4.8984617e-05 -2.9187571e-05 3.7022996e-05 -8.1502645 0 1073400 -8.1502645 -8.1502645 2.579252e-05 4.3664747e-05 1.0769148e-05 2.2943666e-05 -8.1502645 0 1073415 -8.1502645 -8.1502645 9.0560273e-06 -1.6721322e-06 2.3092937e-05 5.7472775e-06 -8.1502645 0 Loop time of 7.59207 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15023727165 -8.15026451091 -8.15026451091 Force two-norm initial, final = 0.0187372 6.93524e-08 Force max component initial, final = 0.018324 6.22788e-08 Final line search alpha, max atom move = 1 6.22788e-08 Iterations, force evaluations = 479 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.981 | 6.981 | 6.981 | 0.0 | 91.95 Neigh | 0.004153 | 0.004153 | 0.004153 | 0.0 | 0.05 Comm | 0.17695 | 0.17695 | 0.17695 | 0.0 | 2.33 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.037765 | 0.037765 | 0.037765 | 0.0 | 0.50 Other | | 0.392 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1073415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073415 -8.1518614 -8.1518614 -3.3759292 0.84593372 -0.39481751 -10.578904 -8.1518614 0 1073500 -8.1519279 -8.1519279 -0.00060167175 0.06541397 0.084203659 -0.15142264 -8.1519279 0 1073600 -8.1519291 -8.1519291 0.0020224581 0.019597863 -0.037577503 0.024047014 -8.1519291 0 1073700 -8.1519291 -8.1519291 0.00024219007 0.00065674069 -0.00047570026 0.00054552979 -8.1519291 0 1073770 -8.1519291 -8.1519291 -3.742929e-07 1.5390623e-07 -1.8439162e-06 5.6713131e-07 -8.1519291 0 Loop time of 5.66407 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 = -8.15186135114 -8.1519291138 -8.1519291138 Force two-norm initial, final = 0.0291946 1.45367e-07 Force max component initial, final = 0.0285297 3.28146e-08 Final line search alpha, max atom move = 0.5 1.64073e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2876 | 5.2876 | 5.2876 | 0.0 | 93.35 Neigh | 0.065516 | 0.065516 | 0.065516 | 0.0 | 1.16 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 0.96 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.01 Other | | 0.2559 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1073770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073770 -8.1541212 -8.1541212 -4.5573644 1.1427886 -0.52178637 -14.293096 -8.1541212 0 1073800 -8.1542369 -8.1542369 -0.78986338 -0.66172912 -0.49723536 -1.2106257 -8.1542369 0 1073900 -8.1542476 -8.1542476 -0.0095925951 0.047764695 -0.022939943 -0.053602538 -8.1542476 0 1074000 -8.1542477 -8.1542477 0.039070101 0.04611906 0.0075962976 0.063494944 -8.1542477 0 1074100 -8.1542477 -8.1542477 -0.0043639561 -0.0066435215 -0.0017647088 -0.0046836379 -8.1542477 0 1074200 -8.1542477 -8.1542477 -0.00024477583 -0.00040461937 -8.5258503e-05 -0.00024444962 -8.1542477 0 1074300 -8.1542477 -8.1542477 6.950013e-06 -2.5416224e-05 3.6088706e-05 1.0177558e-05 -8.1542477 0 1074329 -8.1542477 -8.1542477 -3.1120106e-05 -0.0002207678 0.00016177526 -3.4367778e-05 -8.1542477 0 Loop time of 8.92915 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15412122812 -8.15424770097 -8.15424770097 Force two-norm initial, final = 0.0394467 7.51229e-07 Force max component initial, final = 0.0385387 5.9509e-07 Final line search alpha, max atom move = 1 5.9509e-07 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4786 | 8.4786 | 8.4786 | 0.0 | 94.95 Neigh | 0.070744 | 0.070744 | 0.070744 | 0.0 | 0.79 Comm | 0.05829 | 0.05829 | 0.05829 | 0.0 | 0.65 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.01 Other | | 0.3201 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1074329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074329 -8.1570431 -8.1570431 -5.7558442 1.3160798 -0.6525114 -17.931101 -8.1570431 0 1074400 -8.1572423 -8.1572423 0.10066735 0.077377895 0.15884987 0.065774296 -8.1572423 0 1074500 -8.1572463 -8.1572463 0.013012167 0.023456843 0.017487722 -0.0019080657 -8.1572463 0 1074600 -8.1572464 -8.1572464 0.0029681912 -0.028790507 -0.021453503 0.059148583 -8.1572464 0 1074700 -8.1572464 -8.1572464 -0.016094101 -0.0082049504 -0.024605664 -0.01547169 -8.1572464 0 1074800 -8.1572464 -8.1572464 -0.0007927632 3.3645905e-05 -0.0016952004 -0.00071673507 -8.1572464 0 1074900 -8.1572464 -8.1572464 -4.1861764e-06 2.7398986e-06 -1.1955936e-05 -3.3424915e-06 -8.1572464 0 1074913 -8.1572464 -8.1572464 -2.5872506e-05 -2.7119451e-06 -4.5114743e-05 -2.9790829e-05 -8.1572464 0 Loop time of 9.30899 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15704311248 -8.15724636612 -8.15724636612 Force two-norm initial, final = 0.0494652 1.47545e-07 Force max component initial, final = 0.0483351 1.21575e-07 Final line search alpha, max atom move = 1 1.21575e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2158 | 8.2158 | 8.2158 | 0.0 | 88.26 Neigh | 0.098015 | 0.098015 | 0.098015 | 0.0 | 1.05 Comm | 0.2916 | 0.2916 | 0.2916 | 0.0 | 3.13 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.23 Other | | 0.6818 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074913 -8.1606473 -8.1606473 -6.9277713 1.4065082 -0.76808422 -21.421738 -8.1606473 0 1075000 -8.1609418 -8.1609418 -0.30669277 -0.030517505 -0.63133707 -0.25822373 -8.1609418 0 1075100 -8.1609434 -8.1609434 -0.0050172469 -0.015417836 -0.011806144 0.012172239 -8.1609434 0 1075200 -8.1609434 -8.1609434 -0.0056201591 -0.00091396253 -0.0036314101 -0.012315105 -8.1609434 0 1075300 -8.1609434 -8.1609434 -0.011344199 -0.024315815 -0.0057270677 -0.0039897142 -8.1609434 0 1075400 -8.1609434 -8.1609434 -0.0017125272 -0.00083412944 -0.0023934593 -0.0019099927 -8.1609434 0 1075500 -8.1609434 -8.1609434 -0.0045227206 -0.004999362 -0.0025327099 -0.0060360898 -8.1609434 0 1075600 -8.1609434 -8.1609434 -0.001381463 -0.0042725514 -0.0034963822 0.0036245446 -8.1609434 0 1075700 -8.1609434 -8.1609434 -0.0015193722 -0.0026293862 0.00074640128 -0.0026751318 -8.1609434 0 1075800 -8.1609434 -8.1609434 -0.00092485551 -0.00055304199 -0.0014054973 -0.00081602721 -8.1609434 0 1075900 -8.1609434 -8.1609434 -4.8925046e-05 -1.740606e-06 -0.00012148426 -2.3550277e-05 -8.1609434 0 1075966 -8.1609434 -8.1609434 -9.237371e-06 -5.8241469e-06 -1.2980127e-05 -8.9078391e-06 -8.1609434 0 Loop time of 16.6703 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16064727993 -8.16094343377 -8.16094343377 Force two-norm initial, final = 0.0590649 4.68011e-08 Force max component initial, final = 0.0577252 3.49651e-08 Final line search alpha, max atom move = 1 3.49651e-08 Iterations, force evaluations = 1053 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.579 | 15.579 | 15.579 | 0.0 | 93.45 Neigh | 0.030056 | 0.030056 | 0.030056 | 0.0 | 0.18 Comm | 0.24245 | 0.24245 | 0.24245 | 0.0 | 1.45 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 0.01 Other | | 0.8161 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1075966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075966 -8.1649402 -8.1649402 -8.0175442 1.4306657 -0.84658776 -24.636711 -8.1649402 0 1076000 -8.1653045 -8.1653045 -0.42965369 -2.8190988 -0.0052296115 1.5353674 -8.1653045 0 1076100 -8.1653399 -8.1653399 -0.10499128 -0.068292448 0.11752598 -0.36420738 -8.1653399 0 1076200 -8.16534 -8.16534 -0.0041334031 0.0030059326 -0.0059912744 -0.0094148676 -8.16534 0 1076300 -8.16534 -8.16534 -0.0032253277 -0.0027824552 -0.0053258987 -0.0015676292 -8.16534 0 1076400 -8.16534 -8.16534 -0.0029444211 -0.0036758288 -0.0096690775 0.004511643 -8.16534 0 1076500 -8.16534 -8.16534 0.00010243077 -0.0013869819 0.0011829327 0.0005113415 -8.16534 0 1076579 -8.16534 -8.16534 3.8708532e-05 8.7637754e-05 5.5508055e-07 2.7932762e-05 -8.16534 0 Loop time of 9.83443 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 = -8.16494021324 -8.16534004378 -8.16534004378 Force two-norm initial, final = 0.0678978 2.48375e-07 Force max component initial, final = 0.0663621 2.35942e-07 Final line search alpha, max atom move = 1 2.35942e-07 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.199 | 9.199 | 9.199 | 0.0 | 93.54 Neigh | 0.069456 | 0.069456 | 0.069456 | 0.0 | 0.71 Comm | 0.10501 | 0.10501 | 0.10501 | 0.0 | 1.07 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.4595 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1076579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076579 -8.169889 -8.169889 -9.0190825 1.2830595 -0.90591874 -27.434388 -8.169889 0 1076600 -8.1703323 -8.1703323 0.58817556 0.48396665 0.33011462 0.95044541 -8.1703323 0 1076700 -8.17039 -8.17039 -0.40604628 -1.246696 0.23561905 -0.20706188 -8.17039 0 1076800 -8.1703921 -8.1703921 -0.24854401 -0.54187926 0.073220264 -0.27697303 -8.1703921 0 1076900 -8.1703933 -8.1703933 -0.28586845 -0.49891098 0.050301892 -0.40899627 -8.1703933 0 1077000 -8.1703942 -8.1703942 -0.0029778168 0.0016148703 -0.0035096096 -0.007038711 -8.1703942 0 1077100 -8.1703942 -8.1703942 -0.023901809 -0.036892035 -0.027248385 -0.0075650079 -8.1703942 0 1077200 -8.1703942 -8.1703942 0.0001113825 5.7099892e-05 0.00013446395 0.00014258368 -8.1703942 0 1077300 -8.1703942 -8.1703942 6.2337518e-05 7.5781835e-05 1.0075026e-05 0.00010115569 -8.1703942 0 1077400 -8.1703942 -8.1703942 -7.7418327e-06 -1.4408196e-05 1.9055418e-05 -2.7872721e-05 -8.1703942 0 1077500 -8.1703942 -8.1703942 -1.8971946e-08 3.6278444e-08 -3.1936851e-07 2.2617423e-07 -8.1703942 0 1077552 -8.1703942 -8.1703942 1.2949954e-09 1.6759187e-09 1.042935e-09 1.1661324e-09 -8.1703942 0 Loop time of 15.5676 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1698890196 -8.17039419604 -8.17039419604 Force two-norm initial, final = 0.0755602 8.26572e-12 Force max component initial, final = 0.0738645 4.50962e-12 Final line search alpha, max atom move = 1 4.50962e-12 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 92.96 Neigh | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.75 Comm | 0.21179 | 0.21179 | 0.21179 | 0.0 | 1.36 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 0.7641 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1077552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077552 -8.1753881 -8.1753881 -9.7395407 0.95723376 -0.85053077 -29.325325 -8.1753881 0 1077600 -8.1759545 -8.1759545 -0.47164723 -1.2269036 0.48059447 -0.66863253 -8.1759545 0 1077700 -8.1759747 -8.1759747 0.072074283 -0.1160227 0.22075758 0.11148798 -8.1759747 0 1077800 -8.1759753 -8.1759753 0.10027363 0.12425319 0.11443159 0.062136112 -8.1759753 0 1077900 -8.1759755 -8.1759755 0.064511016 0.11291818 0.067649179 0.012965686 -8.1759755 0 1078000 -8.1759757 -8.1759757 0.002337352 0.0062199828 0.001245997 -0.00045392374 -8.1759757 0 1078100 -8.1759757 -8.1759757 -5.8916999e-05 -5.3089741e-05 -1.4472995e-05 -0.00010918826 -8.1759757 0 1078169 -8.1759757 -8.1759757 -0.00017211976 -0.00033479408 0.00045215247 -0.00063371768 -8.1759757 0 Loop time of 9.94232 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 = -8.1753880928 -8.17597572156 -8.17597572156 Force two-norm initial, final = 0.0807207 2.29174e-06 Force max component initial, final = 0.0789161 1.70544e-06 Final line search alpha, max atom move = 1 1.70544e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2672 | 9.2672 | 9.2672 | 0.0 | 93.21 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.33 Comm | 0.080675 | 0.080675 | 0.080675 | 0.0 | 0.81 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.22 Other | | 0.4399 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1078169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078169 -8.1811841 -8.1811841 -9.9969387 0.37092176 -0.63008491 -29.731653 -8.1811841 0 1078200 -8.1817623 -8.1817623 -1.0848131 -0.94685778 -0.81914634 -1.4884352 -8.1817623 0 1078300 -8.181784 -8.181784 0.45924828 1.0174804 0.65121217 -0.29094778 -8.181784 0 1078400 -8.181791 -8.181791 -0.357823 -0.7312531 -0.26800654 -0.074209368 -8.181791 0 1078500 -8.1817948 -8.1817948 0.037176583 0.16012812 -0.18949138 0.14089301 -8.1817948 0 1078600 -8.1817969 -8.1817969 -0.083480075 -0.053215698 -0.024990355 -0.17223417 -8.1817969 0 1078700 -8.181797 -8.181797 -0.019563005 -0.032282351 -0.022056203 -0.0043504613 -8.181797 0 1078800 -8.181797 -8.181797 0.00010473566 -0.0024960458 -0.0022949491 0.0051052019 -8.181797 0 1078900 -8.181797 -8.181797 0.00043289848 0.00054878733 0.00064871938 0.00010118874 -8.181797 0 1079000 -8.181797 -8.181797 6.9779872e-05 9.0459657e-05 2.1839611e-05 9.7040348e-05 -8.181797 0 1079075 -8.181797 -8.181797 -2.1335188e-05 -2.3223579e-05 -6.0181881e-07 -4.0180167e-05 -8.181797 0 Loop time of 14.5304 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 = -8.18118406351 -8.1817970157 -8.1817970157 Force two-norm initial, final = 0.0817987 1.24955e-07 Force max component initial, final = 0.0799676 1.08077e-07 Final line search alpha, max atom move = 1 1.08077e-07 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.554 | 13.554 | 13.554 | 0.0 | 93.28 Neigh | 0.070784 | 0.070784 | 0.070784 | 0.0 | 0.49 Comm | 0.29591 | 0.29591 | 0.29591 | 0.0 | 2.04 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.01 Other | | 0.6079 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1079075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079075 -8.1868061 -8.1868061 -9.5177859 -0.54168808 -0.175377 -27.836293 -8.1868061 0 1079100 -8.1872893 -8.1872893 0.83732011 2.0779655 -0.19100414 0.62499898 -8.1872893 0 1079200 -8.1873452 -8.1873452 0.33892849 0.38583628 0.11923365 0.51171555 -8.1873452 0 1079300 -8.1873464 -8.1873464 0.023260786 -0.057400891 -0.019472016 0.14665526 -8.1873464 0 1079400 -8.1873466 -8.1873466 -0.066249079 0.027450991 -0.069437882 -0.15676034 -8.1873466 0 1079500 -8.1873466 -8.1873466 0.00030260354 -0.0004288234 -0.00011339135 0.0014500254 -8.1873466 0 1079600 -8.1873466 -8.1873466 0.0014708351 -0.00036142593 0.0011952469 0.0035786843 -8.1873466 0 1079700 -8.1873466 -8.1873466 0.00016318776 0.0002233125 -2.8415611e-05 0.0002946664 -8.1873466 0 1079781 -8.1873466 -8.1873466 -6.7781602e-07 -6.1992098e-07 -7.1727045e-07 -6.9625663e-07 -8.1873466 0 Loop time of 11.3686 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18680610402 -8.1873465969 -8.1873465969 Force two-norm initial, final = 0.0765892 6.33145e-08 Force max component initial, final = 0.0748309 1.11999e-08 Final line search alpha, max atom move = 0.5 5.59994e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.463 | 10.463 | 10.463 | 0.0 | 92.03 Neigh | 0.17672 | 0.17672 | 0.17672 | 0.0 | 1.55 Comm | 0.22775 | 0.22775 | 0.22775 | 0.0 | 2.00 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.038212 | 0.038212 | 0.038212 | 0.0 | 0.34 Other | | 0.4629 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1079781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079781 -8.1915296 -8.1915296 -7.8850198 -1.5599428 0.57212684 -22.667243 -8.1915296 0 1079800 -8.1918348 -8.1918348 -7.0492219 -7.5277358 -9.4724401 -4.1474897 -8.1918348 0 1079900 -8.191879 -8.191879 0.13685284 0.31276851 0.47986969 -0.38207967 -8.191879 0 1080000 -8.1918843 -8.1918843 -0.086240639 -0.33217912 0.017470545 0.055986658 -8.1918843 0 1080100 -8.191885 -8.191885 -0.02268285 -0.0495519 -0.015726126 -0.0027705249 -8.191885 0 1080200 -8.1918853 -8.1918853 0.0095692521 0.015326446 -0.0089066948 0.022288005 -8.1918853 0 1080300 -8.1918853 -8.1918853 -0.0003545802 6.9271032e-05 -0.00092588751 -0.00020712413 -8.1918853 0 1080400 -8.1918853 -8.1918853 -6.3418903e-06 -0.00020978226 -5.4902622e-05 0.00024565921 -8.1918853 0 1080487 -8.1918853 -8.1918853 -1.0384576e-08 4.726834e-07 -1.9873194e-07 -3.0510519e-07 -8.1918853 0 Loop time of 11.3407 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19152960487 -8.19188534072 -8.19188534072 Force two-norm initial, final = 0.0625257 2.79057e-08 Force max component initial, final = 0.0609067 6.10145e-09 Final line search alpha, max atom move = 0.5 3.05073e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 91.65 Neigh | 0.055265 | 0.055265 | 0.055265 | 0.0 | 0.49 Comm | 0.2762 | 0.2762 | 0.2762 | 0.0 | 2.44 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.01 Other | | 0.6139 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 21 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 : 1080487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080487 -8.194486 -8.194486 -4.8943551 -2.6117765 1.6916683 -13.762957 -8.194486 0 1080500 -8.1945903 -8.1945903 0.31592976 0.37503904 0.19308839 0.37966186 -8.1945903 0 1080600 -8.1946101 -8.1946101 -0.6172333 -0.24618498 -0.50569746 -1.0998175 -8.1946101 0 1080700 -8.1946123 -8.1946123 0.22440764 0.24868595 0.18362133 0.24091565 -8.1946123 0 1080800 -8.1946129 -8.1946129 -0.014965628 0.093166521 0.11776931 -0.25583271 -8.1946129 0 1080900 -8.194614 -8.194614 0.12760035 0.1560278 0.074716579 0.15205666 -8.194614 0 1081000 -8.1946141 -8.1946141 -0.0002308456 0.026621153 0.0047725299 -0.032086219 -8.1946141 0 1081100 -8.1946141 -8.1946141 -0.0039870215 -0.0063348735 -0.0026898729 -0.002936318 -8.1946141 0 1081200 -8.1946141 -8.1946141 0.0064974612 0.0068485575 0.0033271731 0.0093166531 -8.1946141 0 1081300 -8.1946141 -8.1946141 -0.00039441801 -0.00045700748 -0.00036703747 -0.0003592091 -8.1946141 0 1081316 -8.1946141 -8.1946141 -1.5911118e-05 -2.3107092e-05 -9.5498772e-07 -2.3671274e-05 -8.1946141 0 Loop time of 13.2197 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 = -8.19448598952 -8.19461409884 -8.19461409884 Force two-norm initial, final = 0.0387873 1.04839e-07 Force max component initial, final = 0.0369674 6.35844e-08 Final line search alpha, max atom move = 1 6.35844e-08 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.613 | 12.613 | 12.613 | 0.0 | 95.41 Neigh | 0.023446 | 0.023446 | 0.023446 | 0.0 | 0.18 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.95 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.01 Other | | 0.4557 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1081316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081316 -8.1950416 -8.1950416 -0.84125974 -3.4700655 3.0222669 -2.0759806 -8.1950416 0 1081400 -8.1950452 -8.1950452 0.0086464438 -0.0080670846 0.008525867 0.025480549 -8.1950452 0 1081500 -8.1950452 -8.1950452 0.0011319021 0.0012538171 -0.00099193845 0.0031338275 -8.1950452 0 1081525 -8.1950452 -8.1950452 -0.00033952946 -0.00023425111 8.2051981e-05 -0.00086638926 -8.1950452 0 Loop time of 3.31971 on 1 procs for 209 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19504155285 -8.19504520299 -8.19504520299 Force two-norm initial, final = 0.0136182 3.97141e-06 Force max component initial, final = 0.00931864 2.32664e-06 Final line search alpha, max atom move = 1 2.32664e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1744 | 3.1744 | 3.1744 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04026 | 0.04026 | 0.04026 | 0.0 | 1.21 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.01 Other | | 0.1046 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1081525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081525 -8.1932493 -8.1932493 3.1823725 -4.1777338 4.166633 9.5582182 -8.1932493 0 1081600 -8.1933045 -8.1933045 -0.1020633 -0.36847303 -0.064434543 0.12671766 -8.1933045 0 1081700 -8.1933064 -8.1933064 -0.060853257 -0.22061131 0.26395885 -0.22590732 -8.1933064 0 1081800 -8.1933069 -8.1933069 0.067128195 0.072405797 0.057038028 0.071940761 -8.1933069 0 1081900 -8.193307 -8.193307 0.017238226 0.037931005 0.020822925 -0.0070392516 -8.193307 0 1082000 -8.1933071 -8.1933071 0.035168696 0.038589562 0.033555579 0.033360946 -8.1933071 0 1082100 -8.1933071 -8.1933071 0.0065376109 -0.00025434684 0.0052533294 0.01461385 -8.1933071 0 1082200 -8.1933071 -8.1933071 -0.00034049686 -0.0010653943 -0.00040552877 0.0004494325 -8.1933071 0 1082300 -8.1933071 -8.1933071 4.0250041e-06 3.2554641e-06 5.8377082e-06 2.98184e-06 -8.1933071 0 1082400 -8.1933071 -8.1933071 -4.4158621e-07 -5.7881862e-07 -8.0906741e-07 6.3127403e-08 -8.1933071 0 1082500 -8.1933071 -8.1933071 1.0773342e-09 9.063644e-09 1.858935e-09 -7.6905765e-09 -8.1933071 0 1082550 -8.1933071 -8.1933071 -9.9338586e-10 -7.930417e-10 -9.8234958e-10 -1.2047663e-09 -8.1933071 0 Loop time of 16.3603 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19324926108 -8.19330707557 -8.19330707557 Force two-norm initial, final = 0.0307069 4.71634e-12 Force max component initial, final = 0.0256671 3.23507e-12 Final line search alpha, max atom move = 1 3.23507e-12 Iterations, force evaluations = 1025 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.373 | 15.373 | 15.373 | 0.0 | 93.96 Neigh | 0.0027256 | 0.0027256 | 0.0027256 | 0.0 | 0.02 Comm | 0.2127 | 0.2127 | 0.2127 | 0.0 | 1.30 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0022738 | 0.0022738 | 0.0022738 | 0.0 | 0.01 Other | | 0.7697 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1082550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082550 -8.1898413 -8.1898413 6.3159168 -4.3814963 4.819767 18.50948 -8.1898413 0 1082600 -8.1900363 -8.1900363 1.2194643 1.397548 2.1215186 0.13932641 -8.1900363 0 1082700 -8.1900434 -8.1900434 0.18426184 0.094765421 0.44367422 0.014345876 -8.1900434 0 1082800 -8.1900439 -8.1900439 0.1312032 -0.16728991 0.15054875 0.41035076 -8.1900439 0 1082900 -8.1900442 -8.1900442 0.084980805 0.015611664 0.035769549 0.2035612 -8.1900442 0 1083000 -8.1900442 -8.1900442 0.00063783994 -9.4116106e-05 0.00099011192 0.001017524 -8.1900442 0 1083100 -8.1900442 -8.1900442 -0.00014569569 6.5747682e-05 -0.00031183783 -0.00019099692 -8.1900442 0 1083200 -8.1900442 -8.1900442 -1.6012814e-06 -1.3974016e-06 -4.502518e-06 1.0960753e-06 -8.1900442 0 1083256 -8.1900442 -8.1900442 -1.424821e-09 -9.6924343e-10 -2.3048304e-09 -1.000389e-09 -8.1900442 0 Loop time of 11.2985 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18984127526 -8.19004424214 -8.19004424214 Force two-norm initial, final = 0.0538521 1.91616e-10 Force max component initial, final = 0.0497107 4.28888e-11 Final line search alpha, max atom move = 0.5 2.14444e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 91.81 Neigh | 0.069104 | 0.069104 | 0.069104 | 0.0 | 0.61 Comm | 0.12414 | 0.12414 | 0.12414 | 0.0 | 1.10 Output | 0.020626 | 0.020626 | 0.020626 | 0.0 | 0.18 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.19 Other | | 0.6901 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1083256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083256 -8.1857206 -8.1857206 8.018512 -4.2278427 4.9059696 23.377409 -8.1857206 0 1083300 -8.1860217 -8.1860217 -0.072901556 -2.5979859 1.2530903 1.1261909 -8.1860217 0 1083400 -8.1860321 -8.1860321 -0.09324201 -0.15969244 -0.095147154 -0.02488643 -8.1860321 0 1083500 -8.1860323 -8.1860323 -0.0041936872 -0.0068605401 0.028902119 -0.034622641 -8.1860323 0 1083600 -8.1860323 -8.1860323 0.01680791 0.031894311 0.02439081 -0.0058613921 -8.1860323 0 1083700 -8.1860323 -8.1860323 0.00097064942 0.0055833597 0.00072900024 -0.0034004116 -8.1860323 0 1083776 -8.1860323 -8.1860323 -8.7483689e-05 -9.2826619e-05 0.00020863574 -0.00037826019 -8.1860323 0 Loop time of 8.33029 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 = -8.18572062053 -8.18603231439 -8.18603231439 Force two-norm initial, final = 0.0666278 1.541e-06 Force max component initial, final = 0.0628005 1.01608e-06 Final line search alpha, max atom move = 1 1.01608e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4591 | 7.4591 | 7.4591 | 0.0 | 89.54 Neigh | 0.050102 | 0.050102 | 0.050102 | 0.0 | 0.60 Comm | 0.097184 | 0.097184 | 0.097184 | 0.0 | 1.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.01 Other | | 0.7226 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1083776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083776 -8.1815695 -8.1815695 8.3728639 -3.9538517 4.5519247 24.520519 -8.1815695 0 1083800 -8.1818692 -8.1818692 2.309013 3.450118 4.5564098 -1.0794888 -8.1818692 0 1083900 -8.1819052 -8.1819052 0.063667944 -0.0075375123 0.12957382 0.068967521 -8.1819052 0 1084000 -8.1819054 -8.1819054 0.0012517672 -0.011686022 -0.020922542 0.036363865 -8.1819054 0 1084100 -8.1819054 -8.1819054 -0.0001615239 0.0008155931 0.0013347259 -0.0026348907 -8.1819054 0 1084200 -8.1819054 -8.1819054 -0.00023763334 -0.0010090654 4.1738157e-05 0.00025442719 -8.1819054 0 1084300 -8.1819054 -8.1819054 3.5208491e-05 0.00022894521 -0.00015134399 2.802426e-05 -8.1819054 0 1084400 -8.1819054 -8.1819054 1.2028358e-06 -0.00018016173 0.00011972147 6.404877e-05 -8.1819054 0 1084497 -8.1819054 -8.1819054 1.082969e-07 -4.2360916e-06 8.5587299e-06 -3.9977476e-06 -8.1819054 0 Loop time of 11.5162 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18156954608 -8.18190538296 -8.18190538296 Force two-norm initial, final = 0.0693689 4.32255e-08 Force max component initial, final = 0.065893 2.30059e-08 Final line search alpha, max atom move = 0.5 1.1503e-08 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 94.06 Neigh | 0.048815 | 0.048815 | 0.048815 | 0.0 | 0.42 Comm | 0.14105 | 0.14105 | 0.14105 | 0.0 | 1.22 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.01 Other | | 0.4921 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1084497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084497 -8.1777834 -8.1777834 7.8315715 -3.4786437 3.956091 23.017267 -8.1777834 0 1084500 -8.1778063 -8.1778063 5.5876371 3.4788312 2.1373767 11.146704 -8.1778063 0 1084600 -8.1780775 -8.1780775 -0.18440882 -0.2090296 -0.4676948 0.12349796 -8.1780775 0 1084700 -8.1780779 -8.1780779 0.0086375668 0.009687643 0.0063792822 0.0098457751 -8.1780779 0 1084800 -8.1780779 -8.1780779 0.00096074874 0.0064220495 0.00072213887 -0.0042619421 -8.1780779 0 1084900 -8.1780779 -8.1780779 0.00097613722 0.0018524631 0.0018300718 -0.00075412325 -8.1780779 0 1085000 -8.1780779 -8.1780779 4.2408651e-06 -4.1676183e-06 7.7705331e-06 9.1196806e-06 -8.1780779 0 1085100 -8.1780779 -8.1780779 4.253174e-08 9.1406553e-08 -1.7816483e-08 5.4005152e-08 -8.1780779 0 1085152 -8.1780779 -8.1780779 5.5123067e-09 1.410213e-08 4.0970201e-10 2.0250877e-09 -8.1780779 0 Loop time of 10.4922 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17778344241 -8.17807794607 -8.17807794607 Force two-norm initial, final = 0.0648763 4.33196e-11 Force max component initial, final = 0.0618751 3.79258e-11 Final line search alpha, max atom move = 1 3.79258e-11 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 95.58 Neigh | 0.085725 | 0.085725 | 0.085725 | 0.0 | 0.82 Comm | 0.065711 | 0.065711 | 0.065711 | 0.0 | 0.63 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.01 Other | | 0.3105 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1085152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085152 -8.17456 -8.17456 6.7127315 -2.9683818 3.2279641 19.878612 -8.17456 0 1085200 -8.174775 -8.174775 1.8994982 1.509901 3.1876642 1.0009294 -8.174775 0 1085300 -8.1747811 -8.1747811 0.048175167 0.0093621792 0.056042552 0.079120768 -8.1747811 0 1085400 -8.1747811 -8.1747811 -0.011908832 -0.012495996 -0.013763201 -0.0094672986 -8.1747811 0 1085500 -8.1747812 -8.1747812 0.0086524509 0.010728825 0.0038960148 0.011332513 -8.1747812 0 1085600 -8.1747812 -8.1747812 -0.0017624247 -0.0025564925 -0.00066613084 -0.0020646508 -8.1747812 0 1085700 -8.1747812 -8.1747812 4.6848504e-05 -0.0016132188 0.00056198469 0.0011917796 -8.1747812 0 1085800 -8.1747812 -8.1747812 3.4503952e-05 2.7398622e-05 5.2449669e-05 2.3663566e-05 -8.1747812 0 1085859 -8.1747812 -8.1747812 -2.6461473e-08 4.2484927e-09 -3.656925e-08 -4.7063661e-08 -8.1747812 0 Loop time of 11.2877 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17455998043 -8.17478116945 -8.17478116945 Force two-norm initial, final = 0.0559424 8.86387e-09 Force max component initial, final = 0.053456 1.61084e-09 Final line search alpha, max atom move = 0.5 8.05418e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.473 | 10.473 | 10.473 | 0.0 | 92.78 Neigh | 0.029941 | 0.029941 | 0.029941 | 0.0 | 0.27 Comm | 0.1654 | 0.1654 | 0.1654 | 0.0 | 1.47 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.01 Other | | 0.6176 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 14 Dangerous builds = 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 : 1085859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085859 -8.1719818 -8.1719818 5.3901014 -2.3572311 2.475465 16.05207 -8.1719818 0 1085900 -8.1721217 -8.1721217 -0.15532433 -0.1767349 -0.063207462 -0.22603062 -8.1721217 0 1086000 -8.1721272 -8.1721272 0.027341373 0.10036475 -0.10994365 0.091603022 -8.1721272 0 1086100 -8.1721272 -8.1721272 0.032160697 -0.01358178 0.099541067 0.010522803 -8.1721272 0 1086200 -8.1721273 -8.1721273 0.004800688 0.009221164 -0.0040463298 0.0092272297 -8.1721273 0 1086300 -8.1721273 -8.1721273 2.7876659e-06 -6.106905e-07 7.4760817e-06 1.4976065e-06 -8.1721273 0 1086339 -8.1721273 -8.1721273 3.1128201e-07 -2.0322932e-07 -1.0004833e-06 2.1375587e-06 -8.1721273 0 Loop time of 7.68501 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 = -8.17198177918 -8.1721272579 -8.1721272579 Force two-norm initial, final = 0.045105 1.07185e-08 Force max component initial, final = 0.043179 5.74979e-09 Final line search alpha, max atom move = 1 5.74979e-09 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0595 | 7.0595 | 7.0595 | 0.0 | 91.86 Neigh | 0.050478 | 0.050478 | 0.050478 | 0.0 | 0.66 Comm | 0.1898 | 0.1898 | 0.1898 | 0.0 | 2.47 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.3841 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 1086339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086339 -8.1700844 -8.1700844 3.9458976 -1.7728 1.7455156 11.864977 -8.1700844 0 1086400 -8.1701578 -8.1701578 -0.70104735 -0.54088363 -0.62546753 -0.93679089 -8.1701578 0 1086500 -8.1701635 -8.1701635 0.084441539 0.021851588 0.010663598 0.22080943 -8.1701635 0 1086600 -8.1701641 -8.1701641 0.070699218 0.0073093128 0.16007743 0.044710906 -8.1701641 0 1086700 -8.1701647 -8.1701647 0.022963097 0.052527178 -0.021106553 0.037468667 -8.1701647 0 1086800 -8.1701648 -8.1701648 -0.012244143 -0.0014579862 -0.034659574 -0.0006148679 -8.1701648 0 1086900 -8.1701648 -8.1701648 -0.0020325766 -0.0054264625 0.00031163601 -0.00098290334 -8.1701648 0 1087000 -8.1701648 -8.1701648 8.7922255e-06 -9.2039615e-06 8.5780169e-06 2.7002621e-05 -8.1701648 0 1087045 -8.1701648 -8.1701648 -5.4615183e-11 6.5752472e-08 -4.1568559e-08 -2.4347758e-08 -8.1701648 0 Loop time of 11.2585 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17008438432 -8.17016483029 -8.17016483029 Force two-norm initial, final = 0.0333184 1.44747e-08 Force max component initial, final = 0.031924 3.05865e-09 Final line search alpha, max atom move = 0.5 1.52932e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 95.00 Neigh | 0.0054011 | 0.0054011 | 0.0054011 | 0.0 | 0.05 Comm | 0.1809 | 0.1809 | 0.1809 | 0.0 | 1.61 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.375 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1087045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087045 -8.1688765 -8.1688765 2.514894 -1.1238008 1.0933571 7.5751257 -8.1688765 0 1087100 -8.1689093 -8.1689093 -0.0030199523 0.0017663667 -0.015150169 0.0043239456 -8.1689093 0 1087200 -8.1689097 -8.1689097 -0.094090543 -0.13818215 -0.039478106 -0.10461137 -8.1689097 0 1087300 -8.1689098 -8.1689098 0.0038861211 0.00077579925 0.019932476 -0.009049912 -8.1689098 0 1087400 -8.1689098 -8.1689098 -0.0016036138 -0.0067931836 -0.0054325365 0.0074148788 -8.1689098 0 1087500 -8.1689098 -8.1689098 8.685232e-06 7.8226288e-05 2.5278109e-05 -7.7448701e-05 -8.1689098 0 1087600 -8.1689098 -8.1689098 -4.2620475e-06 -8.8577751e-06 -9.3476747e-06 5.4193072e-06 -8.1689098 0 1087601 -8.1689098 -8.1689098 7.9917781e-06 5.2892691e-06 3.7091557e-06 1.497691e-05 -8.1689098 0 Loop time of 8.86158 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 = -8.16887645509 -8.16890977447 -8.16890977447 Force two-norm initial, final = 0.0212619 4.39659e-08 Force max component initial, final = 0.0203855 4.03043e-08 Final line search alpha, max atom move = 1 4.03043e-08 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1044 | 8.1044 | 8.1044 | 0.0 | 91.46 Neigh | 0.02579 | 0.02579 | 0.02579 | 0.0 | 0.29 Comm | 0.27337 | 0.27337 | 0.27337 | 0.0 | 3.08 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.01 Other | | 0.4567 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1087601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087601 -8.1683598 -8.1683598 1.0925632 -0.48654938 0.47162894 3.2926102 -8.1683598 0 1087700 -8.1683662 -8.1683662 0.028694164 0.0039683267 0.0098198505 0.072294315 -8.1683662 0 1087800 -8.1683663 -8.1683663 0.0073082779 0.011761864 0.013737766 -0.0035747962 -8.1683663 0 1087900 -8.1683663 -8.1683663 -0.0033681309 -0.00093023837 -0.0017385072 -0.0074356472 -8.1683663 0 1088000 -8.1683663 -8.1683663 -0.0088550402 -0.0088893441 -0.0090823914 -0.0085933852 -8.1683663 0 1088100 -8.1683663 -8.1683663 -0.00013264423 -4.4902777e-05 -1.4638524e-05 -0.00033839139 -8.1683663 0 1088200 -8.1683663 -8.1683663 -1.800996e-05 1.4851582e-05 -2.8457933e-06 -6.6035669e-05 -8.1683663 0 1088267 -8.1683663 -8.1683663 1.3708661e-06 4.3671891e-06 3.1884875e-06 -3.4430782e-06 -8.1683663 0 Loop time of 10.5754 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1683598268 -8.16836627078 -8.16836627078 Force two-norm initial, final = 0.00924178 1.83735e-08 Force max component initial, final = 0.00886186 1.17547e-08 Final line search alpha, max atom move = 1 1.17547e-08 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9034 | 9.9034 | 9.9034 | 0.0 | 93.64 Neigh | 0.0026672 | 0.0026672 | 0.0026672 | 0.0 | 0.03 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 1.58 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.01 Other | | 0.5009 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1088267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088267 -8.1685342 -8.1685342 -0.3016496 0.13361961 -0.12530554 -0.91326287 -8.1685342 0 1088300 -8.1685346 -8.1685346 -0.010653152 -0.0085922046 -0.011914246 -0.011453007 -8.1685346 0 1088400 -8.1685346 -8.1685346 -0.0051315745 -0.0097047646 -0.0066852326 0.00099527381 -8.1685346 0 1088500 -8.1685346 -8.1685346 -2.4930134e-05 5.6395325e-05 -3.0832699e-05 -0.00010035303 -8.1685346 0 1088600 -8.1685346 -8.1685346 0.00017849062 0.00016978493 0.00024594604 0.00011974089 -8.1685346 0 1088622 -8.1685346 -8.1685346 -2.3929475e-08 1.5811224e-07 -1.3842473e-07 -9.1475929e-08 -8.1685346 0 Loop time of 5.59201 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 = -8.1685341549 -8.16853462918 -8.16853462918 Force two-norm initial, final = 0.00255589 2.41921e-08 Force max component initial, final = 0.00245813 5.3499e-09 Final line search alpha, max atom move = 0.5 2.67495e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1439 | 5.1439 | 5.1439 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053492 | 0.053492 | 0.053492 | 0.0 | 0.96 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.01 Other | | 0.3938 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1088622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088622 -8.1693979 -8.1693979 -1.7236024 0.64836753 -0.70644616 -5.1127285 -8.1693979 0 1088700 -8.1694127 -8.1694127 -0.023192701 0.088464411 -0.032802832 -0.12523968 -8.1694127 0 1088800 -8.1694132 -8.1694132 -0.047995588 -0.13135653 -0.038752978 0.026122748 -8.1694132 0 1088900 -8.1694133 -8.1694133 0.022349129 0.040873713 0.01824257 0.0079311031 -8.1694133 0 1089000 -8.1694133 -8.1694133 0.019777392 0.024859928 0.012069188 0.022403059 -8.1694133 0 1089100 -8.1694133 -8.1694133 -0.00026159128 0.00051474247 -0.00058970085 -0.00070981545 -8.1694133 0 1089200 -8.1694133 -8.1694133 -2.9778927e-05 -3.0790016e-05 -0.00018079106 0.00012224429 -8.1694133 0 1089300 -8.1694133 -8.1694133 3.7863091e-05 5.4772772e-05 1.3627435e-05 4.5189067e-05 -8.1694133 0 1089315 -8.1694133 -8.1694133 3.6308449e-06 8.5947907e-06 1.5355372e-05 -1.3057628e-05 -8.1694133 0 Loop time of 10.9376 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16939785374 -8.16941326553 -8.16941326553 Force two-norm initial, final = 0.0142837 6.161e-08 Force max component initial, final = 0.0137611 4.13263e-08 Final line search alpha, max atom move = 1 4.13263e-08 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.324 | 10.324 | 10.324 | 0.0 | 94.39 Neigh | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.01 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 1.16 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.01 Other | | 0.4837 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 1089315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089315 -8.1709486 -8.1709486 -3.0452541 1.2075873 -1.2806159 -9.0627339 -8.1709486 0 1089400 -8.1709982 -8.1709982 -0.0019440314 -0.012851222 0.0065799688 0.00043915859 -8.1709982 0 1089500 -8.1709985 -8.1709985 -0.0031244265 -0.00027050938 -0.0052979691 -0.0038048009 -8.1709985 0 1089600 -8.1709985 -8.1709985 0.0029811026 -0.00028580908 0.005491437 0.0037376799 -8.1709985 0 1089700 -8.1709985 -8.1709985 -0.00011619361 -0.00011930963 -0.00011883922 -0.00011043198 -8.1709985 0 1089708 -8.1709985 -8.1709985 -3.1695663e-05 8.9797982e-06 1.0042527e-05 -0.00011410931 -8.1709985 0 Loop time of 6.24326 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17094861788 -8.17099847728 -8.17099847728 Force two-norm initial, final = 0.0253577 3.20409e-07 Force max component initial, final = 0.0243906 3.07106e-07 Final line search alpha, max atom move = 1 3.07106e-07 Iterations, force evaluations = 393 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.884 | 5.884 | 5.884 | 0.0 | 94.25 Neigh | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.42 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 1.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.01 Other | | 0.2197 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1089708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089708 -8.1731815 -8.1731815 -4.3255615 1.7319306 -1.8911395 -12.817476 -8.1731815 0 1089800 -8.1732811 -8.1732811 0.24591736 0.51331205 0.58628016 -0.36184014 -8.1732811 0 1089900 -8.1732833 -8.1732833 0.22395704 0.18051977 0.22254291 0.26880846 -8.1732833 0 1090000 -8.1732834 -8.1732834 0.0030634969 -0.019821166 0.0001210084 0.028890648 -8.1732834 0 1090100 -8.1732834 -8.1732834 -0.014124565 0.013627736 -0.057962639 0.0019612069 -8.1732834 0 1090200 -8.1732834 -8.1732834 -0.022325271 -0.043218453 -0.0060418645 -0.017715495 -8.1732834 0 1090300 -8.1732834 -8.1732834 -0.0038747177 -0.0037813725 -0.0051405793 -0.0027022014 -8.1732834 0 1090400 -8.1732834 -8.1732834 -0.00026714479 -0.0002646813 -0.0004024752 -0.00013427788 -8.1732834 0 1090410 -8.1732834 -8.1732834 -2.6803556e-05 -3.0553224e-06 -5.5295552e-05 -2.2059792e-05 -8.1732834 0 Loop time of 11.1751 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17318150777 -8.17328342295 -8.17328342295 Force two-norm initial, final = 0.0359053 3.10871e-07 Force max component initial, final = 0.0344905 1.48765e-07 Final line search alpha, max atom move = 1 1.48765e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.38 | 10.38 | 10.38 | 0.0 | 92.88 Neigh | 0.047605 | 0.047605 | 0.047605 | 0.0 | 0.43 Comm | 0.14483 | 0.14483 | 0.14483 | 0.0 | 1.30 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.017889 | 0.017889 | 0.017889 | 0.0 | 0.16 Other | | 0.5847 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1090410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090410 -8.1760768 -8.1760768 -5.5110187 2.2039931 -2.5234999 -16.213549 -8.1760768 0 1090500 -8.1762343 -8.1762343 0.43659302 0.66829849 0.17458061 0.46689995 -8.1762343 0 1090600 -8.1762406 -8.1762406 -0.10754081 -0.10574602 0.099635133 -0.31651155 -8.1762406 0 1090700 -8.1762421 -8.1762421 -0.025485098 0.02610024 -0.18838707 0.08583154 -8.1762421 0 1090800 -8.1762436 -8.1762436 0.077025389 0.0023009131 0.21559443 0.013180827 -8.1762436 0 1090900 -8.1762436 -8.1762436 -0.000994421 -0.00080467707 -0.00086342911 -0.0013151568 -8.1762436 0 1090981 -8.1762436 -8.1762436 0.00029020517 0.00039539833 0.00042744196 4.7775218e-05 -8.1762436 0 Loop time of 9.12405 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1760767698 -8.17624358783 -8.17624358783 Force two-norm initial, final = 0.0454803 1.58802e-06 Force max component initial, final = 0.0436194 1.14967e-06 Final line search alpha, max atom move = 1 1.14967e-06 Iterations, force evaluations = 571 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7049 | 8.7049 | 8.7049 | 0.0 | 95.41 Neigh | 0.086864 | 0.086864 | 0.086864 | 0.0 | 0.95 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 1.14 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.01 Other | | 0.2269 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1090981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090981 -8.1795719 -8.1795719 -6.4812866 2.692281 -3.1074281 -19.028713 -8.1795719 0 1091000 -8.1797772 -8.1797772 -3.7855747 -5.4069092 -4.1509419 -1.798873 -8.1797772 0 1091100 -8.1798015 -8.1798015 0.10763566 0.48448028 0.23435289 -0.39592618 -8.1798015 0 1091200 -8.1798051 -8.1798051 -0.074413479 -0.24736309 -0.14926636 0.17338902 -8.1798051 0 1091300 -8.1798062 -8.1798062 0.020002473 -0.063659355 0.21927683 -0.095610054 -8.1798062 0 1091400 -8.1798068 -8.1798068 0.0091911364 0.063074428 -0.02591844 -0.009582579 -8.1798068 0 1091500 -8.1798068 -8.1798068 0.0033592637 -0.00068499162 0.0075473751 0.0032154077 -8.1798068 0 1091600 -8.1798068 -8.1798068 0.0108387 0.008701749 0.014352681 0.0094616688 -8.1798068 0 1091700 -8.1798068 -8.1798068 -0.0011008169 -0.0038922234 -0.0015951716 0.0021849443 -8.1798068 0 1091800 -8.1798068 -8.1798068 0.000100901 0.00030279395 1.4347065e-05 -1.4438011e-05 -8.1798068 0 1091900 -8.1798068 -8.1798068 4.6788018e-07 1.0763126e-06 -1.4355638e-07 4.7088431e-07 -8.1798068 0 1092000 -8.1798068 -8.1798068 -1.8993965e-09 -3.4385295e-08 4.610732e-08 -1.7420214e-08 -8.1798068 0 1092038 -8.1798068 -8.1798068 2.8952974e-10 2.7516282e-10 7.6471083e-10 -1.7128444e-10 -8.1798068 0 Loop time of 16.7334 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17957191511 -8.17980678854 -8.17980678854 Force two-norm initial, final = 0.0534811 2.28475e-11 Force max component initial, final = 0.0511789 3.92131e-12 Final line search alpha, max atom move = 0.5 1.96066e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 92.78 Neigh | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.65 Comm | 0.28786 | 0.28786 | 0.28786 | 0.0 | 1.72 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.018538 | 0.018538 | 0.018538 | 0.0 | 0.11 Other | | 0.7928 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 16 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 : 1092038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092038 -8.1835258 -8.1835258 -7.1273024 3.1511456 -3.6244735 -20.908579 -8.1835258 0 1092100 -8.1838076 -8.1838076 -0.037974433 0.033016888 -0.0070070801 -0.13993311 -8.1838076 0 1092200 -8.1838149 -8.1838149 -0.028982804 -0.018413604 -0.0062411057 -0.062293702 -8.1838149 0 1092300 -8.183815 -8.183815 -0.047555098 -0.066867335 -0.098889288 0.023091329 -8.183815 0 1092400 -8.1838151 -8.1838151 0.040115926 0.037013568 0.050744998 0.032589212 -8.1838151 0 1092500 -8.1838151 -8.1838151 3.5304981e-06 -3.8994591e-05 -8.7544413e-05 0.0001371305 -8.1838151 0 1092502 -8.1838151 -8.1838151 0.0008141001 0.001863005 0.0014786996 -0.00089940426 -8.1838151 0 Loop time of 7.4291 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 = -8.18352577286 -8.18381510525 -8.18381510525 Force two-norm initial, final = 0.0589346 6.87635e-06 Force max component initial, final = 0.0562168 5.00678e-06 Final line search alpha, max atom move = 1 5.00678e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6876 | 6.6876 | 6.6876 | 0.0 | 90.02 Neigh | 0.10858 | 0.10858 | 0.10858 | 0.0 | 1.46 Comm | 0.21765 | 0.21765 | 0.21765 | 0.0 | 2.93 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.017276 | 0.017276 | 0.017276 | 0.0 | 0.23 Other | | 0.3978 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1092502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092502 -8.1876626 -8.1876626 -7.2730959 3.5053967 -4.049816 -21.274869 -8.1876626 0 1092600 -8.1879667 -8.1879667 0.19824746 -0.10829772 -0.12096274 0.82400284 -8.1879667 0 1092700 -8.1879671 -8.1879671 -0.0089668373 -0.00048587522 -0.0018487834 -0.024565853 -8.1879671 0 1092800 -8.1879671 -8.1879671 4.7190805e-05 -0.00011975413 -0.00051092179 0.00077224834 -8.1879671 0 1092900 -8.1879671 -8.1879671 -0.0010563397 -0.00028628557 -0.0033457596 0.00046302601 -8.1879671 0 1093000 -8.1879671 -8.1879671 -0.00039343449 -0.00065953809 -0.00016866904 -0.00035209632 -8.1879671 0 1093059 -8.1879671 -8.1879671 0.00014598719 2.9593385e-05 0.0001149107 0.00029345748 -8.1879671 0 Loop time of 8.88962 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18766262997 -8.18796711095 -8.18796711095 Force two-norm initial, final = 0.0602637 8.53359e-07 Force max component initial, final = 0.0571817 7.8879e-07 Final line search alpha, max atom move = 1 7.8879e-07 Iterations, force evaluations = 557 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8419 | 7.8419 | 7.8419 | 0.0 | 88.21 Neigh | 0.11128 | 0.11128 | 0.11128 | 0.0 | 1.25 Comm | 0.24128 | 0.24128 | 0.24128 | 0.0 | 2.71 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.01 Other | | 0.6938 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1093059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093059 -8.1915021 -8.1915021 -6.5936113 3.7665711 -4.2850762 -19.262329 -8.1915021 0 1093100 -8.1917451 -8.1917451 -0.49808577 0.39435411 -1.8522969 -0.036314493 -8.1917451 0 1093200 -8.1917535 -8.1917535 0.058541766 -0.10855462 0.029917174 0.25426274 -8.1917535 0 1093300 -8.1917539 -8.1917539 -0.056696652 -0.14016733 -0.053900286 0.023977657 -8.1917539 0 1093400 -8.1917541 -8.1917541 -0.028880366 0.012481759 -0.10048829 0.001365429 -8.1917541 0 1093500 -8.1917543 -8.1917543 0.0013659673 0.0044372319 -0.00039315508 5.3825259e-05 -8.1917543 0 1093600 -8.1917543 -8.1917543 6.5588907e-05 -0.00028181531 -2.5032277e-05 0.00050361431 -8.1917543 0 1093609 -8.1917543 -8.1917543 -9.1404754e-05 9.9925121e-05 -0.00053622368 0.0001620843 -8.1917543 0 Loop time of 8.76093 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 = -8.19150207421 -8.19175429775 -8.19175429775 Force two-norm initial, final = 0.0551657 1.58347e-06 Force max component initial, final = 0.0517546 1.44046e-06 Final line search alpha, max atom move = 1 1.44046e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0768 | 8.0768 | 8.0768 | 0.0 | 92.19 Neigh | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.16 Comm | 0.15965 | 0.15965 | 0.15965 | 0.0 | 1.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.03781 | 0.03781 | 0.03781 | 0.0 | 0.43 Other | | 0.4724 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1093609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093609 -8.1943304 -8.1943304 -4.700622 3.9673983 -4.1810447 -13.88822 -8.1943304 0 1093700 -8.1944616 -8.1944616 -0.14724442 -0.33526516 0.0022899522 -0.10875804 -8.1944616 0 1093800 -8.1944618 -8.1944618 -0.0032911354 -0.0030646785 -0.0037327968 -0.0030759308 -8.1944618 0 1093900 -8.1944618 -8.1944618 -0.0025993263 -0.0084969788 -0.002038059 0.0027370589 -8.1944618 0 1094000 -8.1944618 -8.1944618 0.00085425958 -0.00042513213 -0.00071401402 0.0037019249 -8.1944618 0 1094100 -8.1944618 -8.1944618 2.2757591e-05 7.0080913e-05 4.965786e-05 -5.1466e-05 -8.1944618 0 1094200 -8.1944618 -8.1944618 -2.3666362e-05 -4.1151056e-05 -4.4947869e-05 1.5099838e-05 -8.1944618 0 1094300 -8.1944618 -8.1944618 1.1533476e-06 1.0079146e-06 1.135689e-06 1.3164392e-06 -8.1944618 0 1094335 -8.1944618 -8.1944618 -1.6854005e-08 -4.0362675e-08 -4.3584227e-09 -5.8409182e-09 -8.1944618 0 Loop time of 11.5128 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19433038639 -8.19446183558 -8.19446183558 Force two-norm initial, final = 0.0412341 3.39999e-10 Force max component initial, final = 0.037304 1.08373e-10 Final line search alpha, max atom move = 0.5 5.41867e-11 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 94.39 Neigh | 0.043289 | 0.043289 | 0.043289 | 0.0 | 0.38 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 1.23 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 0.4599 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1094335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094335 -8.195308 -8.195308 -1.505752 3.8170611 -3.6507437 -4.6835733 -8.195308 0 1094400 -8.1953235 -8.1953235 -0.036775524 -0.077725993 0.14437465 -0.17697523 -8.1953235 0 1094500 -8.1953238 -8.1953238 -0.0085025735 -0.0075477042 -0.017517131 -0.00044288507 -8.1953238 0 1094600 -8.1953238 -8.1953238 -5.652542e-05 -0.0012274668 -0.0012775566 0.0023354471 -8.1953238 0 1094696 -8.1953238 -8.1953238 0.00024637839 0.00034627413 0.0001507933 0.00024206775 -8.1953238 0 Loop time of 5.73014 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19530799663 -8.19532376632 -8.19532376632 Force two-norm initial, final = 0.0191671 1.2076e-06 Force max component initial, final = 0.0125776 9.2972e-07 Final line search alpha, max atom move = 1 9.2972e-07 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0864 | 5.0864 | 5.0864 | 0.0 | 88.77 Neigh | 0.017677 | 0.017677 | 0.017677 | 0.0 | 0.31 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 2.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.4933 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1094696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094696 -8.1938409 -8.1938409 2.7908789 3.4066397 -2.6451958 7.6111928 -8.1938409 0 1094700 -8.1938457 -8.1938457 -3.5151455 -5.5687522 -6.4917254 1.515041 -8.1938457 0 1094800 -8.1938766 -8.1938766 -0.16737271 -0.38099902 0.005825764 -0.12694487 -8.1938766 0 1094900 -8.193877 -8.193877 0.078108226 0.079807934 0.096458725 0.058058018 -8.193877 0 1095000 -8.193877 -8.193877 -0.026978539 -0.01111598 -0.041186799 -0.028632839 -8.193877 0 1095100 -8.193877 -8.193877 0.0085203034 0.0027880973 0.005968815 0.016803998 -8.193877 0 1095200 -8.193877 -8.193877 -0.0048422607 -0.0058396665 0.0075855673 -0.016272683 -8.193877 0 1095300 -8.193877 -8.193877 -0.00048376674 0.0012013467 -0.0043394372 0.0016867903 -8.193877 0 1095400 -8.193877 -8.193877 0.00062137741 0.004093123 -0.00091393491 -0.0013150558 -8.193877 0 1095500 -8.193877 -8.193877 0.00032347383 -0.0018923976 0.00020702397 0.0026557951 -8.193877 0 1095541 -8.193877 -8.193877 -0.00041535247 -0.00063680361 -0.00076935438 0.00016010058 -8.193877 0 Loop time of 13.9325 on 1 procs for 845 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 = -8.1938408741 -8.19387699973 -8.19387699973 Force two-norm initial, final = 0.0239307 2.77669e-06 Force max component initial, final = 0.0204383 2.06633e-06 Final line search alpha, max atom move = 1 2.06633e-06 Iterations, force evaluations = 845 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 94.07 Neigh | 0.024445 | 0.024445 | 0.024445 | 0.0 | 0.18 Comm | 0.26538 | 0.26538 | 0.26538 | 0.0 | 1.90 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 0.01 Other | | 0.5339 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1095541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095541 -8.1900295 -8.1900295 7.1709276 2.6067898 -1.3926771 20.29867 -8.1900295 0 1095600 -8.1902609 -8.1902609 0.077571559 -0.45647982 0.36469215 0.32450234 -8.1902609 0 1095700 -8.1902695 -8.1902695 -0.086267969 -0.15827167 -0.4090614 0.30852916 -8.1902695 0 1095800 -8.19027 -8.19027 -0.074905249 -0.13735353 -0.062307117 -0.025055099 -8.19027 0 1095900 -8.1902701 -8.1902701 0.00029244272 0.0019757553 0.0027480074 -0.0038464345 -8.1902701 0 1096000 -8.1902701 -8.1902701 0.004387648 0.029274034 -0.0033699414 -0.012741149 -8.1902701 0 1096100 -8.1902701 -8.1902701 -0.0040314262 -0.0080810597 -0.00089172295 -0.003121496 -8.1902701 0 1096200 -8.1902701 -8.1902701 0.0033584358 0.0056541661 0.00040220441 0.004018937 -8.1902701 0 1096300 -8.1902701 -8.1902701 9.8041123e-05 0.00021738938 7.6844392e-05 -1.1040281e-07 -8.1902701 0 1096371 -8.1902701 -8.1902701 -3.9232582e-05 -4.2444066e-05 4.5023373e-05 -0.00012027705 -8.1902701 0 Loop time of 14.0064 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 = -8.19002948175 -8.19027009182 -8.19027009182 Force two-norm initial, final = 0.0564115 4.69711e-07 Force max component initial, final = 0.054514 3.22994e-07 Final line search alpha, max atom move = 1 3.22994e-07 Iterations, force evaluations = 830 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 94.91 Neigh | 0.052134 | 0.052134 | 0.052134 | 0.0 | 0.37 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 1.35 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.13 Other | | 0.4522 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1096371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096371 -8.1846701 -8.1846701 10.446344 1.4779113 -0.29994774 30.161068 -8.1846701 0 1096400 -8.1851387 -8.1851387 -0.30983716 -0.57761007 -0.60979026 0.25788885 -8.1851387 0 1096500 -8.1851686 -8.1851686 0.17301877 0.32517789 0.47927573 -0.28539732 -8.1851686 0 1096600 -8.1851711 -8.1851711 0.056343707 0.11580701 0.25397263 -0.20074852 -8.1851711 0 1096700 -8.1851724 -8.1851724 0.078966376 0.30715802 -0.18996311 0.11970422 -8.1851724 0 1096800 -8.1851744 -8.1851744 0.074705697 -0.01258198 0.14875203 0.087947037 -8.1851744 0 1096900 -8.1851745 -8.1851745 -0.044180584 -0.055898182 -0.045466062 -0.031177509 -8.1851745 0 1097000 -8.1851746 -8.1851746 0.028828003 -0.022732451 0.054001787 0.055214674 -8.1851746 0 1097100 -8.1851746 -8.1851746 0.011844697 0.013392231 0.024624068 -0.0024822072 -8.1851746 0 1097200 -8.1851746 -8.1851746 -0.0069860233 -0.0034878361 -0.020577929 0.003107695 -8.1851746 0 1097300 -8.1851746 -8.1851746 0.0016639665 -0.00071848787 0.006954437 -0.0012440496 -8.1851746 0 1097400 -8.1851746 -8.1851746 -0.00033222809 0.0004167449 -0.0016348572 0.00022142799 -8.1851746 0 1097500 -8.1851746 -8.1851746 0.00051870424 0.0010156444 0.00033707474 0.00020339353 -8.1851746 0 1097531 -8.1851746 -8.1851746 2.6386607e-05 -2.6153105e-05 -0.00014567582 0.00025098874 -8.1851746 0 Loop time of 19.5533 on 1 procs for 1160 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 = -8.18467005974 -8.18517459036 -8.18517459036 Force two-norm initial, final = 0.083074 8.11275e-07 Force max component initial, final = 0.0810234 6.74191e-07 Final line search alpha, max atom move = 1 6.74191e-07 Iterations, force evaluations = 1160 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.274 | 18.274 | 18.274 | 0.0 | 93.46 Neigh | 0.091133 | 0.091133 | 0.091133 | 0.0 | 0.47 Comm | 0.22174 | 0.22174 | 0.22174 | 0.0 | 1.13 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.022915 | 0.022915 | 0.022915 | 0.0 | 0.12 Other | | 0.9432 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1097531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097531 -8.1787263 -8.1787263 12.08496 0.23181099 0.49333346 35.529734 -8.1787263 0 1097600 -8.1793865 -8.1793865 -0.93379742 -0.81780849 -1.0255318 -0.95805195 -8.1793865 0 1097700 -8.1794013 -8.1794013 -0.33697332 -0.91579232 -0.11193777 0.016810116 -8.1794013 0 1097800 -8.1794018 -8.1794018 -0.068209139 -0.024852227 -0.003224224 -0.17655096 -8.1794018 0 1097900 -8.1794018 -8.1794018 0.011195363 -0.012623291 0.035344262 0.010865118 -8.1794018 0 1098000 -8.1794019 -8.1794019 -0.022996995 -0.028409343 -0.0046640905 -0.035917551 -8.1794019 0 1098100 -8.1794019 -8.1794019 0.0011356313 -0.0090923847 -0.0030516704 0.015550949 -8.1794019 0 1098200 -8.1794019 -8.1794019 -0.0014111045 -0.0067451049 0.0040623546 -0.0015505631 -8.1794019 0 1098300 -8.1794019 -8.1794019 -0.0074293358 0.0077014592 -0.024691351 -0.005298116 -8.1794019 0 1098400 -8.1794019 -8.1794019 -6.8307105e-05 9.2406256e-05 -0.00022727776 -7.0049814e-05 -8.1794019 0 1098500 -8.1794019 -8.1794019 -6.5534886e-07 7.2273311e-07 -1.9945914e-06 -6.9418827e-07 -8.1794019 0 1098589 -8.1794019 -8.1794019 2.5446061e-08 2.5720521e-08 2.4711288e-08 2.5906375e-08 -8.1794019 0 Loop time of 17.8055 on 1 procs for 1058 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17872632847 -8.17940187045 -8.17940187045 Force two-norm initial, final = 0.0977439 1.27693e-10 Force max component initial, final = 0.0954855 6.96178e-11 Final line search alpha, max atom move = 0.5 3.48089e-11 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.884 | 16.884 | 16.884 | 0.0 | 94.83 Neigh | 0.055217 | 0.055217 | 0.055217 | 0.0 | 0.31 Comm | 0.13524 | 0.13524 | 0.13524 | 0.0 | 0.76 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.24 Other | | 0.6872 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1098589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098589 -8.1728984 -8.1728984 12.286684 -0.83227011 0.93488993 36.757432 -8.1728984 0 1098600 -8.1734684 -8.1734684 -0.67483607 2.0236439 -6.2648615 2.2167094 -8.1734684 0 1098700 -8.1736029 -8.1736029 0.16562547 0.1025947 1.3656191 -0.97133741 -8.1736029 0 1098800 -8.1736063 -8.1736063 0.0051398747 -0.02392668 0.004405381 0.034940923 -8.1736063 0 1098900 -8.1736064 -8.1736064 -0.058581715 0.04072604 -0.08672916 -0.12974202 -8.1736064 0 1099000 -8.1736064 -8.1736064 -0.0031012993 -0.0049230935 0.0016195695 -0.0060003739 -8.1736064 0 1099100 -8.1736065 -8.1736065 0.019854786 0.014293868 0.031492793 0.013777697 -8.1736065 0 1099200 -8.1736065 -8.1736065 -5.6972071e-05 -0.00016203318 -3.4322574e-05 2.5439537e-05 -8.1736065 0 1099295 -8.1736065 -8.1736065 -7.0094062e-09 5.3871134e-07 1.078947e-06 -1.6386866e-06 -8.1736065 0 Loop time of 11.9946 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17289839528 -8.17360645261 -8.17360645261 Force two-norm initial, final = 0.101155 3.03242e-08 Force max component initial, final = 0.0988341 5.83529e-09 Final line search alpha, max atom move = 0.5 2.91765e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.567 | 11.567 | 11.567 | 0.0 | 96.44 Neigh | 0.032415 | 0.032415 | 0.032415 | 0.0 | 0.27 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 1.02 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.18 Other | | 0.2507 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1099295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099295 -8.1675578 -8.1675578 11.614176 -1.4357763 1.1064947 35.171808 -8.1675578 0 1099300 -8.1679101 -8.1679101 -40.309489 -47.471632 -46.084432 -27.372401 -8.1679101 0 1099400 -8.168196 -8.168196 0.34149666 0.2048828 0.2813431 0.53826408 -8.168196 0 1099500 -8.1681975 -8.1681975 -0.11628118 -0.14202861 -0.061766375 -0.14504855 -8.1681975 0 1099600 -8.1681981 -8.1681981 -0.13476279 -0.17654705 -0.26340363 0.035662313 -8.1681981 0 1099700 -8.1681997 -8.1681997 0.0026110141 5.5290883e-05 0.0024672237 0.0053105277 -8.1681997 0 1099800 -8.1681998 -8.1681998 8.9561619e-05 -0.00029402281 -0.00072704157 0.0012897492 -8.1681998 0 1099900 -8.1681998 -8.1681998 -4.7103475e-05 -0.00015261767 -5.7882266e-05 6.9189507e-05 -8.1681998 0 1099906 -8.1681998 -8.1681998 -6.5486947e-05 -9.6475357e-05 -2.0885743e-05 -7.9099741e-05 -8.1681998 0 Loop time of 10.3511 on 1 procs for 611 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 = -8.16755777558 -8.16819975153 -8.16819975153 Force two-norm initial, final = 0.0968475 3.43456e-07 Force max component initial, final = 0.0946204 2.59701e-07 Final line search alpha, max atom move = 1 2.59701e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6232 | 9.6232 | 9.6232 | 0.0 | 92.97 Neigh | 0.089036 | 0.089036 | 0.089036 | 0.0 | 0.86 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 1.15 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.22 Other | | 0.4975 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1099906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099906 -8.1701009 -8.1701009 -3.7374671 -0.8041998 0.91820824 -11.32641 -8.1701009 0 1100000 -8.1701793 -8.1701793 -0.24683927 0.01958895 -0.86699468 0.10688792 -8.1701793 0 1100100 -8.1701809 -8.1701809 -0.0010604371 0.012248009 -0.013126582 -0.0023027383 -8.1701809 0 1100200 -8.1701809 -8.1701809 0.013908746 0.039520759 0.011215886 -0.0090104081 -8.1701809 0 1100300 -8.1701809 -8.1701809 -2.8758032e-05 -0.0009984606 0.00096583511 -5.36486e-05 -8.1701809 0 1100400 -8.1701809 -8.1701809 0.0037062193 0.0025573865 0.00506401 0.0034972613 -8.1701809 0 1100470 -8.1701809 -8.1701809 -2.5070401e-05 -5.5008068e-05 -7.2314775e-07 -1.9479988e-05 -8.1701809 0 Loop time of 9.60543 on 1 procs for 564 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 = -8.17010091681 -8.17018093523 -8.17018093523 Force two-norm initial, final = 0.0313219 1.62052e-07 Force max component initial, final = 0.0304865 1.48034e-07 Final line search alpha, max atom move = 1 1.48034e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9167 | 8.9167 | 8.9167 | 0.0 | 92.83 Neigh | 0.048165 | 0.048165 | 0.048165 | 0.0 | 0.50 Comm | 0.18292 | 0.18292 | 0.18292 | 0.0 | 1.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.23 Other | | 0.4359 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 1100470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100470 -8.1648715 -8.1648715 10.313814 -1.8949472 1.4123123 31.424076 -8.1648715 0 1100500 -8.1653403 -8.1653403 -2.1083581 -1.666244 -1.8700898 -2.7887405 -8.1653403 0 1100600 -8.1653865 -8.1653865 -0.57845933 -0.18094591 -0.32556761 -1.2288645 -8.1653865 0 1100700 -8.1653868 -8.1653868 -0.0044497345 -0.016538749 -0.0057208443 0.0089103903 -8.1653868 0 1100800 -8.1653869 -8.1653869 0.008025615 0.011285237 1.2861344e-05 0.012778747 -8.1653869 0 1100864 -8.1653869 -8.1653869 -2.5137588e-05 0.00036105362 -6.3397037e-05 -0.00037306934 -8.1653869 0 Loop time of 6.65206 on 1 procs for 394 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 = -8.16487146828 -8.16538690468 -8.16538690468 Force two-norm initial, final = 0.0866456 1.98101e-06 Force max component initial, final = 0.0845656 1.00395e-06 Final line search alpha, max atom move = 1 1.00395e-06 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1506 | 6.1506 | 6.1506 | 0.0 | 92.46 Neigh | 0.032825 | 0.032825 | 0.032825 | 0.0 | 0.49 Comm | 0.12988 | 0.12988 | 0.12988 | 0.0 | 1.95 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.01 Other | | 0.3378 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1100864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100864 -8.160853 -8.160853 8.965553 -1.9023531 1.2763636 27.522649 -8.160853 0 1100900 -8.1612277 -8.1612277 -2.2153425 -3.7482311 -1.1400076 -1.7577887 -8.1612277 0 1101000 -8.1612498 -8.1612498 -0.025153116 0.0022313169 0.013501471 -0.091192137 -8.1612498 0 1101100 -8.1612503 -8.1612503 -0.016508614 -0.0093151792 0.0098991531 -0.050109817 -8.1612503 0 1101200 -8.1612504 -8.1612504 -0.0070367317 0.003290434 -0.01911973 -0.0052808996 -8.1612504 0 1101300 -8.1612504 -8.1612504 -0.0029952443 -0.0026323434 -0.0032555557 -0.003097834 -8.1612504 0 1101400 -8.1612504 -8.1612504 0.0030456139 0.0010907454 0.0050644466 0.0029816495 -8.1612504 0 1101500 -8.1612504 -8.1612504 -3.6981981e-06 -2.6216545e-05 1.7798716e-05 -2.6767653e-06 -8.1612504 0 1101501 -8.1612504 -8.1612504 -5.6282607e-05 -2.3958053e-05 -8.2905165e-05 -6.1984604e-05 -8.1612504 0 Loop time of 10.7984 on 1 procs for 637 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 = -8.16085297342 -8.16125037284 -8.16125037284 Force two-norm initial, final = 0.0759287 2.94559e-07 Force max component initial, final = 0.0741016 2.23298e-07 Final line search alpha, max atom move = 1 2.23298e-07 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.04 | 10.04 | 10.04 | 0.0 | 92.98 Neigh | 0.092815 | 0.092815 | 0.092815 | 0.0 | 0.86 Comm | 0.22662 | 0.22662 | 0.22662 | 0.0 | 2.10 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.01 Other | | 0.4372 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1101501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101501 -8.157529 -8.157529 7.4780225 -1.7759875 1.0866177 23.123437 -8.157529 0 1101600 -8.1578114 -8.1578114 -0.29079098 -0.38149695 -0.17704122 -0.31383478 -8.1578114 0 1101700 -8.1578122 -8.1578122 0.015643185 0.018813671 0.0057419449 0.02237394 -8.1578122 0 1101800 -8.1578122 -8.1578122 0.018179469 0.022293515 0.033685768 -0.0014408755 -8.1578122 0 1101900 -8.1578122 -8.1578122 2.3171124e-05 8.641084e-05 0.00014127082 -0.00015816829 -8.1578122 0 1101917 -8.1578122 -8.1578122 2.1695125e-05 0.00010454102 1.4319812e-05 -5.3775461e-05 -8.1578122 0 Loop time of 7.09558 on 1 procs for 416 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 = -8.15752898772 -8.15781224925 -8.15781224925 Force two-norm initial, final = 0.0638246 5.22362e-07 Force max component initial, final = 0.062284 2.81702e-07 Final line search alpha, max atom move = 1 2.81702e-07 Iterations, force evaluations = 416 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7697 | 6.7697 | 6.7697 | 0.0 | 95.41 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.06 Comm | 0.05742 | 0.05742 | 0.05742 | 0.0 | 0.81 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.01 Other | | 0.2633 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1101917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101917 -8.1548865 -8.1548865 5.8998574 -1.6188463 0.85773908 18.46068 -8.1548865 0 1102000 -8.1550537 -8.1550537 0.30784502 0.045290092 0.2818291 0.59641586 -8.1550537 0 1102100 -8.1550642 -8.1550642 0.44251524 0.75617055 0.22604646 0.34532871 -8.1550642 0 1102200 -8.1550688 -8.1550688 -0.093728339 -0.17685446 0.2137149 -0.31804546 -8.1550688 0 1102300 -8.1550701 -8.1550701 -0.0037078974 -0.0013252596 -0.0010466616 -0.0087517711 -8.1550701 0 1102400 -8.1550701 -8.1550701 -0.0069526183 -0.024723563 -0.0094067533 0.013272461 -8.1550701 0 1102500 -8.1550701 -8.1550701 -6.3584471e-05 -2.1586401e-05 7.0558958e-05 -0.00023972597 -8.1550701 0 1102600 -8.1550701 -8.1550701 -2.2281269e-06 -5.6856059e-06 -3.3133339e-06 2.314559e-06 -8.1550701 0 1102628 -8.1550701 -8.1550701 -9.121165e-09 -4.3401583e-07 -1.4785007e-09 4.0813084e-07 -8.1550701 0 Loop time of 12.0115 on 1 procs for 711 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15488649846 -8.15507013363 -8.15507013363 Force two-norm initial, final = 0.0510033 4.03209e-09 Force max component initial, final = 0.0497432 1.16986e-09 Final line search alpha, max atom move = 0.5 5.84932e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.227 | 11.227 | 11.227 | 0.0 | 93.47 Neigh | 0.046788 | 0.046788 | 0.046788 | 0.0 | 0.39 Comm | 0.13131 | 0.13131 | 0.13131 | 0.0 | 1.09 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.01 Other | | 0.6048 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102628 -8.1528954 -8.1528954 4.4571719 -1.2609117 0.6590664 13.973361 -8.1528954 0 1102700 -8.1530002 -8.1530002 0.2845807 0.051356322 0.40085447 0.40153129 -8.1530002 0 1102800 -8.1530021 -8.1530021 -0.11491051 -0.090017444 -0.096016342 -0.15869774 -8.1530021 0 1102900 -8.1530021 -8.1530021 -0.03334302 -0.035028473 -0.051355215 -0.013645373 -8.1530021 0 1103000 -8.1530021 -8.1530021 -0.0015555976 -0.0034145525 -0.00025473105 -0.00099750925 -8.1530021 0 1103100 -8.1530021 -8.1530021 0.0003034368 -0.0071120212 0.0089789452 -0.0009566136 -8.1530021 0 1103128 -8.1530021 -8.1530021 -0.00021125242 -0.0013502394 0.001086967 -0.00037048488 -8.1530021 0 Loop time of 8.4014 on 1 procs for 500 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 = -8.1528953955 -8.15300213868 -8.15300213868 Force two-norm initial, final = 0.0386141 5.41151e-06 Force max component initial, final = 0.0376633 3.64031e-06 Final line search alpha, max atom move = 1 3.64031e-06 Iterations, force evaluations = 500 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0555 | 8.0555 | 8.0555 | 0.0 | 95.88 Neigh | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.26 Comm | 0.060504 | 0.060504 | 0.060504 | 0.0 | 0.72 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.26 Other | | 0.2419 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1103128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103128 -8.1515347 -8.1515347 3.0717541 -0.85579656 0.46868203 9.6023768 -8.1515347 0 1103200 -8.1515846 -8.1515846 0.52491025 0.50682701 0.66576051 0.40214323 -8.1515846 0 1103300 -8.1515859 -8.1515859 -0.0027309034 0.057312571 -0.005421898 -0.060083383 -8.1515859 0 1103400 -8.1515859 -8.1515859 -0.017996603 -0.015420291 -0.020962249 -0.017607268 -8.1515859 0 1103500 -8.1515859 -8.1515859 -4.913508e-05 -9.5556055e-05 -0.00010489863 5.3049439e-05 -8.1515859 0 1103521 -8.1515859 -8.1515859 -1.3658835e-06 -2.5318513e-05 4.0163405e-06 1.7204522e-05 -8.1515859 0 Loop time of 6.60291 on 1 procs for 393 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 = -8.1515347424 -8.1515858769 -8.1515858769 Force two-norm initial, final = 0.0265328 6.48623e-07 Force max component initial, final = 0.025888 1.43987e-07 Final line search alpha, max atom move = 0.5 7.19933e-08 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0036 | 6.0036 | 6.0036 | 0.0 | 90.92 Neigh | 0.024557 | 0.024557 | 0.024557 | 0.0 | 0.37 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 1.72 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.01 Other | | 0.4599 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 1103521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103521 -8.1507848 -8.1507848 1.6814487 -0.50744682 0.26243552 5.2893574 -8.1507848 0 1103600 -8.1507999 -8.1507999 0.034970161 0.075652555 0.064401205 -0.035143277 -8.1507999 0 1103700 -8.1508003 -8.1508003 0.0054910967 -0.0024746009 0.044037085 -0.025089194 -8.1508003 0 1103800 -8.1508006 -8.1508006 0.040960719 0.024398229 -0.050234599 0.14871853 -8.1508006 0 1103900 -8.1508007 -8.1508007 -0.073411282 -0.055026725 -0.084682641 -0.080524479 -8.1508007 0 1104000 -8.1508007 -8.1508007 0.001662828 -0.0073400306 0.009032989 0.0032955256 -8.1508007 0 1104100 -8.1508007 -8.1508007 0.00041691933 0.0026946658 -0.0021991131 0.00075520527 -8.1508007 0 1104200 -8.1508007 -8.1508007 -0.00077941651 -0.00081584042 -0.0006432194 -0.00087918971 -8.1508007 0 1104300 -8.1508007 -8.1508007 1.8329812e-07 2.4826052e-07 1.7746683e-07 1.2416699e-07 -8.1508007 0 1104400 -8.1508007 -8.1508007 3.020277e-09 3.8103266e-09 2.6088293e-09 2.6416751e-09 -8.1508007 0 1104491 -8.1508007 -8.1508007 8.2315882e-11 8.5489467e-11 4.7737837e-11 1.1372034e-10 -8.1508007 0 Loop time of 16.3225 on 1 procs for 970 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 = -8.15078482183 -8.15080068154 -8.15080068154 Force two-norm initial, final = 0.0146267 6.24614e-13 Force max component initial, final = 0.0142625 3.06642e-13 Final line search alpha, max atom move = 1 3.06642e-13 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.007 | 15.007 | 15.007 | 0.0 | 91.94 Neigh | 0.023077 | 0.023077 | 0.023077 | 0.0 | 0.14 Comm | 0.2276 | 0.2276 | 0.2276 | 0.0 | 1.39 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.14 Other | | 1.042 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1104491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104491 -8.1506278 -8.1506278 0.2797997 -0.21083664 0.046313558 1.0039222 -8.1506278 0 1104500 -8.1506283 -8.1506283 -0.011699774 0.002380478 -0.020321476 -0.017158325 -8.1506283 0 1104600 -8.1506284 -8.1506284 -0.0071839158 -0.0061289844 -0.0079421195 -0.0074806436 -8.1506284 0 1104700 -8.1506284 -8.1506284 -6.0378399e-07 4.4649085e-06 4.5841229e-05 -5.211749e-05 -8.1506284 0 1104724 -8.1506284 -8.1506284 -4.5547699e-06 -7.279476e-05 -2.9857291e-05 8.8987741e-05 -8.1506284 0 Loop time of 3.98016 on 1 procs for 233 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 = -8.15062775851 -8.15062842692 -8.15062842692 Force two-norm initial, final = 0.00283377 3.49482e-07 Force max component initial, final = 0.00270727 2.39973e-07 Final line search alpha, max atom move = 1 2.39973e-07 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7489 | 3.7489 | 3.7489 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 0.64 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.01 Other | | 0.2053 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1104724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104724 -8.1510632 -8.1510632 -0.96289462 0.20868087 -0.12120742 -2.9761573 -8.1510632 0 1104800 -8.1510679 -8.1510679 -0.087414785 -0.22230455 -0.0020002938 -0.037939511 -8.1510679 0 1104900 -8.1510681 -8.1510681 0.0645558 0.11519558 0.12082358 -0.042351764 -8.1510681 0 1105000 -8.1510682 -8.1510682 0.0035697841 -0.0047481292 -0.016289379 0.031746861 -8.1510682 0 1105100 -8.1510682 -8.1510682 0.016549345 0.031220763 0.042052843 -0.02362557 -8.1510682 0 1105200 -8.1510682 -8.1510682 -0.0035860034 -0.0019616704 -0.0022170754 -0.0065792643 -8.1510682 0 1105300 -8.1510682 -8.1510682 -0.00014203533 -1.6672168e-05 -0.0012387813 0.00082934744 -8.1510682 0 1105400 -8.1510682 -8.1510682 0.001886727 0.0015815969 0.0021267851 0.001951799 -8.1510682 0 1105500 -8.1510682 -8.1510682 -6.6014049e-05 0.00018403597 -0.00019851762 -0.00018356049 -8.1510682 0 1105554 -8.1510682 -8.1510682 0.00016965582 4.4229181e-05 -9.1806191e-05 0.00055654448 -8.1510682 0 Loop time of 14.0601 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 = -8.15106323811 -8.1510682386 -8.1510682386 Force two-norm initial, final = 0.00820026 1.55967e-06 Force max component initial, final = 0.00802593 1.50085e-06 Final line search alpha, max atom move = 1 1.50085e-06 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.386 | 13.386 | 13.386 | 0.0 | 95.21 Neigh | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.01 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 1.08 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.042677 | 0.042677 | 0.042677 | 0.0 | 0.30 Other | | 0.4785 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1105554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105554 -8.1521016 -8.1521016 -2.220704 0.53790456 -0.3199427 -6.8800739 -8.1521016 0 1105600 -8.1521284 -8.1521284 -0.11777633 -0.20060407 -0.098205144 -0.054519777 -8.1521284 0 1105700 -8.1521296 -8.1521296 -0.027886588 0.036470752 -0.065977533 -0.054152983 -8.1521296 0 1105800 -8.1521296 -8.1521296 0.015796632 0.0030642532 0.042551394 0.0017742499 -8.1521296 0 1105900 -8.1521296 -8.1521296 0.0049369824 0.0090122864 -0.0070811659 0.012879827 -8.1521296 0 1106000 -8.1521296 -8.1521296 0.00098520538 -0.0004744317 0.0023884626 0.0010415853 -8.1521296 0 1106061 -8.1521296 -8.1521296 -4.9951932e-06 7.2648888e-06 -1.5491035e-05 -6.7594332e-06 -8.1521296 0 Loop time of 8.57523 on 1 procs for 507 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15210162215 -8.15212957452 -8.15212957452 Force two-norm initial, final = 0.0189869 7.44823e-08 Force max component initial, final = 0.0185528 4.17682e-08 Final line search alpha, max atom move = 0.5 2.08841e-08 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0067 | 8.0067 | 8.0067 | 0.0 | 93.37 Neigh | 0.023349 | 0.023349 | 0.023349 | 0.0 | 0.27 Comm | 0.16793 | 0.16793 | 0.16793 | 0.0 | 1.96 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.01 Other | | 0.3759 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1106061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106061 -8.1537619 -8.1537619 -3.4260978 0.89321222 -0.4868713 -10.684634 -8.1537619 0 1106100 -8.153824 -8.153824 0.5427734 1.0242801 0.50372623 0.10031392 -8.153824 0 1106200 -8.1538294 -8.1538294 -0.079520483 0.2241784 -0.23209675 -0.23064311 -8.1538294 0 1106300 -8.1538309 -8.1538309 0.068563437 0.20314096 -0.028634751 0.031184097 -8.1538309 0 1106400 -8.153831 -8.153831 -0.011341098 0.045317741 -0.046113331 -0.033227704 -8.153831 0 1106500 -8.153831 -8.153831 -0.060990825 -0.075237899 -0.067465465 -0.040269112 -8.153831 0 1106600 -8.153831 -8.153831 -0.0085038893 -0.011954734 -0.009852009 -0.0037049251 -8.153831 0 1106637 -8.153831 -8.153831 -0.00062936019 -0.00088842969 -0.00075447576 -0.00024517512 -8.153831 0 Loop time of 9.63683 on 1 procs for 576 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 = -8.15376187898 -8.15383104534 -8.15383104534 Force two-norm initial, final = 0.0295034 3.65693e-06 Force max component initial, final = 0.0288085 2.39493e-06 Final line search alpha, max atom move = 1 2.39493e-06 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2023 | 9.2023 | 9.2023 | 0.0 | 95.49 Neigh | 0.0028169 | 0.0028169 | 0.0028169 | 0.0 | 0.03 Comm | 0.14076 | 0.14076 | 0.14076 | 0.0 | 1.46 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.01 Other | | 0.2895 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1106637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106637 -8.1560658 -8.1560658 -4.6144808 1.2059056 -0.64798463 -14.401363 -8.1560658 0 1106700 -8.1561922 -8.1561922 -0.13206755 -0.18413473 -0.0085527111 -0.20351521 -8.1561922 0 1106800 -8.1561942 -8.1561942 -0.060972024 -0.0088333415 -0.23496651 0.060883784 -8.1561942 0 1106900 -8.1561943 -8.1561943 0.013095292 0.012192704 -0.00085041316 0.027943585 -8.1561943 0 1107000 -8.1561943 -8.1561943 -0.0029382556 -0.013021181 -0.0052871967 0.0094936108 -8.1561943 0 1107100 -8.1561943 -8.1561943 -0.0038035462 -0.0047417922 0.00078412401 -0.0074529705 -8.1561943 0 1107200 -8.1561943 -8.1561943 0.0018506607 0.0018656129 0.0043460375 -0.00065966825 -8.1561943 0 1107300 -8.1561943 -8.1561943 0.00034544502 -0.00055214034 -0.00049059733 0.0020790727 -8.1561943 0 1107400 -8.1561943 -8.1561943 2.2905422e-05 3.5697611e-05 9.8645634e-06 2.3154093e-05 -8.1561943 0 1107500 -8.1561943 -8.1561943 2.6358278e-05 -1.6576113e-05 6.8811696e-05 2.6839252e-05 -8.1561943 0 1107556 -8.1561943 -8.1561943 5.4557432e-07 1.3670045e-06 -2.8827466e-07 5.5799318e-07 -8.1561943 0 Loop time of 15.5445 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 = -8.15606582145 -8.15619432723 -8.15619432723 Force two-norm initial, final = 0.0397694 4.48754e-09 Force max component initial, final = 0.0388221 3.68401e-09 Final line search alpha, max atom move = 1 3.68401e-09 Iterations, force evaluations = 919 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.295 | 14.295 | 14.295 | 0.0 | 91.96 Neigh | 0.048365 | 0.048365 | 0.048365 | 0.0 | 0.31 Comm | 0.33614 | 0.33614 | 0.33614 | 0.0 | 2.16 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.01 Other | | 0.8628 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 11 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 : 1107556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107556 -8.1590363 -8.1590363 -5.7945985 1.4314225 -0.80582413 -18.009394 -8.1590363 0 1107600 -8.1592292 -8.1592292 -0.65909019 -0.48363201 -0.69883864 -0.79479991 -8.1592292 0 1107700 -8.1592413 -8.1592413 -0.10435676 0.081575637 -0.14427233 -0.25037358 -8.1592413 0 1107800 -8.1592415 -8.1592415 -0.064529851 -0.062545981 -0.044547968 -0.086495603 -8.1592415 0 1107900 -8.1592416 -8.1592416 -0.0056433526 -0.013520643 -0.002508479 -0.00090093602 -8.1592416 0 1108000 -8.1592416 -8.1592416 1.2024965e-05 0.0007750848 -0.0011097265 0.00037071659 -8.1592416 0 1108100 -8.1592416 -8.1592416 -0.00013424648 -0.00018331656 -5.9742572e-05 -0.0001596803 -8.1592416 0 1108179 -8.1592416 -8.1592416 -2.4830939e-05 1.9312742e-05 -7.0627737e-05 -2.3177823e-05 -8.1592416 0 Loop time of 10.5832 on 1 procs for 623 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 = -8.15903633595 -8.15924156184 -8.15924156184 Force two-norm initial, final = 0.0497184 2.14894e-07 Force max component initial, final = 0.0485355 1.90285e-07 Final line search alpha, max atom move = 1 1.90285e-07 Iterations, force evaluations = 623 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7459 | 9.7459 | 9.7459 | 0.0 | 92.09 Neigh | 0.029849 | 0.029849 | 0.029849 | 0.0 | 0.28 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 1.74 Output | 0.016496 | 0.016496 | 0.016496 | 0.0 | 0.16 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.01 Other | | 0.6052 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1108179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108179 -8.1626861 -8.1626861 -6.9661389 1.5073249 -0.96155482 -21.444187 -8.1626861 0 1108200 -8.1629422 -8.1629422 1.6572113 2.7406631 0.61673946 1.6142313 -8.1629422 0 1108300 -8.1629831 -8.1629831 -0.013283397 -0.020699858 -0.026256822 0.0071064904 -8.1629831 0 1108400 -8.1629831 -8.1629831 -0.025908219 -0.031518063 -0.031656739 -0.014549854 -8.1629831 0 1108500 -8.1629832 -8.1629832 -0.023160907 -0.025572564 -0.023075703 -0.020834453 -8.1629832 0 1108600 -8.1629832 -8.1629832 -0.00046916958 0.00017324945 0.00035983635 -0.0019405945 -8.1629832 0 1108700 -8.1629832 -8.1629832 0.00011859358 0.00016835123 0.00017513043 1.2299077e-05 -8.1629832 0 1108720 -8.1629832 -8.1629832 0.00080943787 0.0009181922 -0.00010101961 0.001611141 -8.1629832 0 Loop time of 9.18995 on 1 procs for 541 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 = -8.16268606639 -8.16298315213 -8.16298315213 Force two-norm initial, final = 0.0591646 5.04809e-06 Force max component initial, final = 0.0577731 4.34062e-06 Final line search alpha, max atom move = 1 4.34062e-06 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0839 | 8.0839 | 8.0839 | 0.0 | 87.96 Neigh | 0.086331 | 0.086331 | 0.086331 | 0.0 | 0.94 Comm | 0.24336 | 0.24336 | 0.24336 | 0.0 | 2.65 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.021635 | 0.021635 | 0.021635 | 0.0 | 0.24 Other | | 0.7545 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1108720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108720 -8.167007 -8.167007 -8.0136002 1.55782 -1.0737282 -24.524892 -8.167007 0 1108800 -8.167385 -8.167385 0.24769444 -0.55523882 1.0760926 0.22222954 -8.167385 0 1108900 -8.1673988 -8.1673988 -0.47867835 -1.0327365 0.064958084 -0.46825661 -8.1673988 0 1109000 -8.1674027 -8.1674027 0.14615256 -0.025257238 0.17099641 0.2927185 -8.1674027 0 1109100 -8.1674035 -8.1674035 0.04905587 0.027000026 0.1038973 0.016270289 -8.1674035 0 1109200 -8.1674036 -8.1674036 0.0056165799 -0.0018894273 -0.023893728 0.042632895 -8.1674036 0 1109300 -8.1674037 -8.1674037 -0.059533496 -0.024411199 -0.08751068 -0.06667861 -8.1674037 0 1109400 -8.1674037 -8.1674037 0.0018147878 0.0060017421 0.00030386403 -0.00086124276 -8.1674037 0 1109500 -8.1674037 -8.1674037 0.00032665405 -0.00048663949 0.00077777412 0.00068882752 -8.1674037 0 1109541 -8.1674037 -8.1674037 0.00017021069 0.00040370289 -0.00013593097 0.00024286015 -8.1674037 0 Loop time of 13.9965 on 1 procs for 821 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16700703624 -8.16740366744 -8.16740366744 Force two-norm initial, final = 0.0676351 1.32535e-06 Force max component initial, final = 0.0660468 1.08663e-06 Final line search alpha, max atom move = 1 1.08663e-06 Iterations, force evaluations = 821 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 92.94 Neigh | 0.096485 | 0.096485 | 0.096485 | 0.0 | 0.69 Comm | 0.22211 | 0.22211 | 0.22211 | 0.0 | 1.59 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.019014 | 0.019014 | 0.019014 | 0.0 | 0.14 Other | | 0.6509 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1109541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109541 -8.1719407 -8.1719407 -8.9093184 1.4513474 -1.1446011 -27.034701 -8.1719407 0 1109600 -8.1724076 -8.1724076 -0.29433786 -0.24486532 1.4762146 -2.1143629 -8.1724076 0 1109700 -8.1724268 -8.1724268 0.15215155 -0.23734502 0.35723577 0.33656391 -8.1724268 0 1109800 -8.1724302 -8.1724302 -0.43452488 -0.71533389 -0.13107477 -0.45716597 -8.1724302 0 1109900 -8.1724322 -8.1724322 0.025977547 0.02374301 0.016017709 0.038171922 -8.1724322 0 1110000 -8.1724324 -8.1724324 -0.010679655 -0.01863315 -0.00981345 -0.0035923663 -8.1724324 0 1110100 -8.1724324 -8.1724324 -0.00027360704 0.001356666 0.00099348421 -0.0031709713 -8.1724324 0 1110200 -8.1724324 -8.1724324 5.4665509e-05 5.6468901e-05 4.6707965e-05 6.081966e-05 -8.1724324 0 1110248 -8.1724324 -8.1724324 -1.5833712e-07 -3.4502239e-07 1.7402766e-08 -1.4739175e-07 -8.1724324 0 Loop time of 12.0467 on 1 procs for 707 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17194074606 -8.17243235442 -8.17243235442 Force two-norm initial, final = 0.0745137 2.45223e-08 Force max component initial, final = 0.0727733 4.91978e-09 Final line search alpha, max atom move = 0.5 2.45989e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 93.72 Neigh | 0.077441 | 0.077441 | 0.077441 | 0.0 | 0.64 Comm | 0.16398 | 0.16398 | 0.16398 | 0.0 | 1.36 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.01 Other | | 0.5133 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1110248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110248 -8.1773384 -8.1773384 -9.5093877 1.151551 -1.1363372 -28.543377 -8.1773384 0 1110300 -8.177869 -8.177869 -1.8371789 -2.0536138 -1.8352589 -1.622664 -8.177869 0 1110400 -8.177894 -8.177894 0.094058347 0.18819969 -0.029228732 0.12320408 -8.177894 0 1110500 -8.1778946 -8.1778946 -0.0019679223 -0.021019821 -0.02284308 0.037959134 -8.1778946 0 1110600 -8.1778947 -8.1778947 0.0017060871 0.0032541083 -0.0043919855 0.0062561387 -8.1778947 0 1110700 -8.1778947 -8.1778947 0.0022198275 0.0029859202 0.00099329536 0.002680267 -8.1778947 0 1110733 -8.1778947 -8.1778947 0.00010211667 0.00076341154 -0.00087845171 0.0004213902 -8.1778947 0 Loop time of 8.31084 on 1 procs for 485 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 = -8.17733841201 -8.17789469061 -8.17789469061 Force two-norm initial, final = 0.0786189 3.38533e-06 Force max component initial, final = 0.0767969 2.36246e-06 Final line search alpha, max atom move = 1 2.36246e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8321 | 7.8321 | 7.8321 | 0.0 | 94.24 Neigh | 0.11438 | 0.11438 | 0.11438 | 0.0 | 1.38 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 1.26 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.2584 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 24 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 : 1110733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110733 -8.1828849 -8.1828849 -9.5384388 0.6107434 -0.94134368 -28.284716 -8.1828849 0 1110800 -8.1834252 -8.1834252 -0.1066194 -0.069895838 -0.16279316 -0.087169188 -8.1834252 0 1110900 -8.1834368 -8.1834368 0.021456479 0.069600215 0.50740016 -0.51263094 -8.1834368 0 1111000 -8.1834372 -8.1834372 -0.040091719 -0.041199202 -0.033405923 -0.045670032 -8.1834372 0 1111100 -8.1834372 -8.1834372 -0.012861762 0.0048602783 -0.025859961 -0.017585604 -8.1834372 0 1111200 -8.1834372 -8.1834372 -0.00047630201 -0.00064701736 -0.00089294379 0.00011105511 -8.1834372 0 1111300 -8.1834372 -8.1834372 -9.2437506e-05 -7.7027716e-05 -0.00021056399 1.027919e-05 -8.1834372 0 1111323 -8.1834372 -8.1834372 0.00015972546 5.7801344e-05 7.63587e-05 0.00034501633 -8.1834372 0 Loop time of 10.1503 on 1 procs for 590 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 = -8.18288485892 -8.18343720912 -8.18343720912 Force two-norm initial, final = 0.0778541 1.11502e-06 Force max component initial, final = 0.0760627 9.27873e-07 Final line search alpha, max atom move = 1 9.27873e-07 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4729 | 9.4729 | 9.4729 | 0.0 | 93.33 Neigh | 0.13465 | 0.13465 | 0.13465 | 0.0 | 1.33 Comm | 0.098713 | 0.098713 | 0.098713 | 0.0 | 0.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.01 Other | | 0.4426 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1111323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111323 -8.1880255 -8.1880255 -8.7176219 -0.24708125 -0.51743085 -25.388354 -8.1880255 0 1111400 -8.188461 -8.188461 0.036323168 -1.6095957 0.90732092 0.81124426 -8.188461 0 1111500 -8.1884706 -8.1884706 -0.2048342 0.16615556 -0.28717127 -0.49348691 -8.1884706 0 1111600 -8.1884712 -8.1884712 0.050019137 0.10424159 -0.028142632 0.073958449 -8.1884712 0 1111700 -8.1884713 -8.1884713 -0.023429773 -0.020173008 -0.048273367 -0.0018429457 -8.1884713 0 1111800 -8.1884714 -8.1884714 0.00095322098 0.0092331204 -0.00011207955 -0.0062613779 -8.1884714 0 1111900 -8.1884714 -8.1884714 0.0012679979 0.0017328478 -0.00042264247 0.0024937885 -8.1884714 0 1112000 -8.1884714 -8.1884714 -0.00094243237 -0.0011500749 -0.0015297833 -0.00014743895 -8.1884714 0 1112100 -8.1884714 -8.1884714 6.4824027e-05 2.0549493e-05 -0.00011505437 0.00028897696 -8.1884714 0 1112147 -8.1884714 -8.1884714 -0.00012509603 -3.5988097e-05 -9.3461393e-05 -0.00024583861 -8.1884714 0 Loop time of 14.0544 on 1 procs for 824 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 = -8.18802548936 -8.18847137201 -8.18847137201 Force two-norm initial, final = 0.0698567 1.23552e-06 Force max component initial, final = 0.0682408 6.60834e-07 Final line search alpha, max atom move = 1 6.60834e-07 Iterations, force evaluations = 824 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.288 | 13.288 | 13.288 | 0.0 | 94.54 Neigh | 0.055316 | 0.055316 | 0.055316 | 0.0 | 0.39 Comm | 0.20566 | 0.20566 | 0.20566 | 0.0 | 1.46 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.01 Other | | 0.5038 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1112147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112147 -8.1919701 -8.1919701 -6.597969 -1.1451116 0.27416575 -18.922961 -8.1919701 0 1112200 -8.1921963 -8.1921963 -0.69814488 0.27060178 -0.67417893 -1.6908575 -8.1921963 0 1112300 -8.19221 -8.19221 0.1304566 0.56932224 0.26026028 -0.43821271 -8.19221 0 1112400 -8.1922134 -8.1922134 -0.061806827 0.13900151 -0.028324036 -0.29609796 -8.1922134 0 1112500 -8.1922142 -8.1922142 0.056616085 -0.61985088 -0.071481555 0.8611807 -8.1922142 0 1112600 -8.1922146 -8.1922146 -0.013485794 -0.015540051 -0.014835205 -0.010082126 -8.1922146 0 1112700 -8.1922146 -8.1922146 -0.0070202821 -0.009855968 -0.0052113807 -0.0059934976 -8.1922146 0 1112800 -8.1922146 -8.1922146 -0.0041364929 -0.0021854371 -0.010329636 0.0001055943 -8.1922146 0 1112900 -8.1922146 -8.1922146 0.00086589168 0.00060319964 0.00068583184 0.0013086436 -8.1922146 0 1113000 -8.1922146 -8.1922146 0.0022894756 0.0038913448 0.0041542507 -0.0011771688 -8.1922146 0 1113039 -8.1922146 -8.1922146 2.8278858e-05 0.00067894479 0.00052424613 -0.0011183543 -8.1922146 0 Loop time of 15.1675 on 1 procs for 892 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 = -8.19197011002 -8.1922146402 -8.1922146402 Force two-norm initial, final = 0.0521609 3.81529e-06 Force max component initial, final = 0.0508412 3.00494e-06 Final line search alpha, max atom move = 1 3.00494e-06 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.193 | 14.193 | 14.193 | 0.0 | 93.57 Neigh | 0.12413 | 0.12413 | 0.12413 | 0.0 | 0.82 Comm | 0.26167 | 0.26167 | 0.26167 | 0.0 | 1.73 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.01 Other | | 0.5869 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1113039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113039 -8.1938843 -8.1938843 -3.1464514 -2.0504886 1.4237051 -8.8125708 -8.1938843 0 1113100 -8.1939325 -8.1939325 0.051436219 0.17259093 -0.41668017 0.3983979 -8.1939325 0 1113200 -8.1939351 -8.1939351 -0.11871573 -0.24519056 -0.1311159 0.020159271 -8.1939351 0 1113300 -8.1939356 -8.1939356 0.047388029 0.17762792 -0.10098916 0.065525332 -8.1939356 0 1113400 -8.1939359 -8.1939359 0.0077300243 0.0028204493 0.022824253 -0.0024546292 -8.1939359 0 1113500 -8.1939359 -8.1939359 0.016678835 0.01988105 0.016475199 0.013680256 -8.1939359 0 1113545 -8.1939359 -8.1939359 0.00010710888 -0.00037564434 -0.00022488298 0.00092185394 -8.1939359 0 Loop time of 8.57064 on 1 procs for 506 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 = -8.19388425104 -8.19393590013 -8.19393590013 Force two-norm initial, final = 0.025165 3.59231e-06 Force max component initial, final = 0.0236701 2.47612e-06 Final line search alpha, max atom move = 1 2.47612e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.007 | 8.007 | 8.007 | 0.0 | 93.42 Neigh | 0.04229 | 0.04229 | 0.04229 | 0.0 | 0.49 Comm | 0.2541 | 0.2541 | 0.2541 | 0.0 | 2.96 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.01 Other | | 0.266 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1113545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113545 -8.1933347 -8.1933347 1.0731198 -2.8063407 2.6823529 3.3433471 -8.1933347 0 1113600 -8.1933421 -8.1933421 -0.2130363 -0.25431767 -0.14273144 -0.24205979 -8.1933421 0 1113700 -8.1933423 -8.1933423 0.0025942293 0.0058004608 0.00050057786 0.0014816492 -8.1933423 0 1113800 -8.1933423 -8.1933423 0.0015853966 0.0035739395 -0.00039024298 0.0015724934 -8.1933423 0 1113900 -8.1933423 -8.1933423 0.00013251736 0.000131408 0.00012862353 0.00013752056 -8.1933423 0 1113901 -8.1933423 -8.1933423 0.00013251736 0.000131408 0.00012862353 0.00013752056 -8.1933423 0 Loop time of 6.08694 on 1 procs for 356 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19333474067 -8.19334228526 -8.19334228526 Force two-norm initial, final = 0.0138982 7.06218e-07 Force max component initial, final = 0.00897883 3.69316e-07 Final line search alpha, max atom move = 0.5 1.84658e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8096 | 5.8096 | 5.8096 | 0.0 | 95.44 Neigh | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.37 Comm | 0.091511 | 0.091511 | 0.091511 | 0.0 | 1.50 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.01 Other | | 0.1622 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1113901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113901 -8.1906442 -8.1906442 4.8671516 -3.4922899 3.6905119 14.403233 -8.1906442 0 1114000 -8.1907698 -8.1907698 -0.11558702 -0.061786057 -0.16836762 -0.11660738 -8.1907698 0 1114100 -8.1907699 -8.1907699 -0.021942536 -0.038075238 -0.013153446 -0.014598923 -8.1907699 0 1114191 -8.1907699 -8.1907699 -2.9102663e-06 -7.9701848e-05 0.00049181412 -0.00042084307 -8.1907699 0 Loop time of 4.93877 on 1 procs for 290 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 = -8.19064421218 -8.19076985246 -8.19076985246 Force two-norm initial, final = 0.041917 1.7616e-06 Force max component initial, final = 0.0386828 1.32099e-06 Final line search alpha, max atom move = 1 1.32099e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5935 | 4.5935 | 4.5935 | 0.0 | 93.01 Neigh | 0.065517 | 0.065517 | 0.065517 | 0.0 | 1.33 Comm | 0.032033 | 0.032033 | 0.032033 | 0.0 | 0.65 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.01 Other | | 0.247 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1114191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114191 -8.1866711 -8.1866711 7.5275188 -3.7326654 4.2097303 22.105492 -8.1866711 0 1114200 -8.1868624 -8.1868624 2.7775688 6.180162 0.005644187 2.1469003 -8.1868624 0 1114300 -8.1869516 -8.1869516 -0.31152332 -0.35627296 -0.49566484 -0.082632152 -8.1869516 0 1114400 -8.1869527 -8.1869527 -0.03135727 -0.044959457 -0.06178714 0.012674788 -8.1869527 0 1114500 -8.1869528 -8.1869528 -0.015654823 -0.032677361 -0.04395904 0.029671931 -8.1869528 0 1114600 -8.1869528 -8.1869528 0.0068817495 0.0069996369 0.0086575593 0.0049880523 -8.1869528 0 1114700 -8.1869528 -8.1869528 -0.0021463775 -0.0029969202 -0.0016458653 -0.001796347 -8.1869528 0 1114800 -8.1869528 -8.1869528 0.00043047022 0.00122465 9.2778755e-05 -2.601811e-05 -8.1869528 0 1114807 -8.1869528 -8.1869528 0.00023531259 0.00023427438 0.00054528159 -7.3618191e-05 -8.1869528 0 Loop time of 10.4253 on 1 procs for 616 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 = -8.18667111364 -8.1869528323 -8.1869528323 Force two-norm initial, final = 0.0626703 1.6301e-06 Force max component initial, final = 0.0593805 1.46506e-06 Final line search alpha, max atom move = 1 1.46506e-06 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5267 | 9.5267 | 9.5267 | 0.0 | 91.38 Neigh | 0.088087 | 0.088087 | 0.088087 | 0.0 | 0.84 Comm | 0.22437 | 0.22437 | 0.22437 | 0.0 | 2.15 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.01 Other | | 0.5846 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1114807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114807 -8.182269 -8.182269 8.7473278 -3.6574404 4.2312884 25.668136 -8.182269 0 1114900 -8.1826358 -8.1826358 0.50407839 0.21080116 0.73520489 0.56622912 -8.1826358 0 1115000 -8.1826371 -8.1826371 0.12461311 0.27968589 0.093281708 0.00087173096 -8.1826371 0 1115100 -8.1826372 -8.1826372 0.00070827192 0.0010782307 0.00096047819 8.6106852e-05 -8.1826372 0 1115170 -8.1826372 -8.1826372 -0.00020804086 0.00025443331 0.00025215467 -0.0011307106 -8.1826372 0 Loop time of 6.19839 on 1 procs for 363 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 = -8.18226900878 -8.18263715818 -8.18263715818 Force two-norm initial, final = 0.0721928 3.66172e-06 Force max component initial, final = 0.0689717 3.0381e-06 Final line search alpha, max atom move = 1 3.0381e-06 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.566 | 5.566 | 5.566 | 0.0 | 89.80 Neigh | 0.11634 | 0.11634 | 0.11634 | 0.0 | 1.88 Comm | 0.076424 | 0.076424 | 0.076424 | 0.0 | 1.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.01 Other | | 0.4387 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1115170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115170 -8.1780123 -8.1780123 8.7428593 -3.4715035 3.8912611 25.80882 -8.1780123 0 1115200 -8.1783463 -8.1783463 -0.43441057 2.383559 -5.9045626 2.2177719 -8.1783463 0 1115300 -8.1783783 -8.1783783 -0.088324862 0.334686 -0.23286884 -0.36679175 -8.1783783 0 1115400 -8.1783785 -8.1783785 0.0027081862 -0.004473804 0.017641687 -0.005043325 -8.1783785 0 1115500 -8.1783786 -8.1783786 -0.0010022448 -0.0086279448 0.0077820743 -0.0021608638 -8.1783786 0 1115600 -8.1783786 -8.1783786 -0.0017157981 -0.00051595606 -0.0015458045 -0.0030856338 -8.1783786 0 1115700 -8.1783786 -8.1783786 7.3432085e-05 0.00039918678 0.00015992951 -0.00033882004 -8.1783786 0 1115720 -8.1783786 -8.1783786 -0.00019942304 -0.00027010946 -0.00024614707 -8.2012581e-05 -8.1783786 0 Loop time of 9.30618 on 1 procs for 550 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 = -8.17801225456 -8.17837856648 -8.17837856648 Force two-norm initial, final = 0.072358 1.09649e-06 Force max component initial, final = 0.069375 7.26418e-07 Final line search alpha, max atom move = 1 7.26418e-07 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7899 | 8.7899 | 8.7899 | 0.0 | 94.45 Neigh | 0.06817 | 0.06817 | 0.06817 | 0.0 | 0.73 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 1.29 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.01 Other | | 0.3268 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1115720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115720 -8.1742128 -8.1742128 7.9956341 -3.0872506 3.3574562 23.716697 -8.1742128 0 1115800 -8.174518 -8.174518 -0.033649254 1.6729064 -0.25718105 -1.5166731 -8.174518 0 1115900 -8.1745205 -8.1745205 0.016601977 0.027662106 -0.0013424631 0.023486287 -8.1745205 0 1116000 -8.1745206 -8.1745206 0.025269559 0.035103433 0.043116772 -0.0024115276 -8.1745206 0 1116100 -8.1745206 -8.1745206 -0.00018554673 0.0003232152 0.00040846848 -0.0012883239 -8.1745206 0 1116139 -8.1745206 -8.1745206 0.00025472181 -0.00031752981 2.6981828e-05 0.0010547134 -8.1745206 0 Loop time of 7.14328 on 1 procs for 419 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 = -8.17421275019 -8.17452056586 -8.17452056586 Force two-norm initial, final = 0.066367 2.97875e-06 Force max component initial, final = 0.0637753 2.83608e-06 Final line search alpha, max atom move = 1 2.83608e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7258 | 6.7258 | 6.7258 | 0.0 | 94.16 Neigh | 0.050161 | 0.050161 | 0.050161 | 0.0 | 0.70 Comm | 0.077966 | 0.077966 | 0.077966 | 0.0 | 1.09 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.01 Other | | 0.2883 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 1116139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116139 -8.171018 -8.171018 6.7264908 -2.6867815 2.6930752 20.173179 -8.171018 0 1116200 -8.1712352 -8.1712352 -0.27056416 0.093464364 -0.99386781 0.088710973 -8.1712352 0 1116300 -8.1712413 -8.1712413 -0.11604454 -0.11160838 -0.38258036 0.14605511 -8.1712413 0 1116400 -8.1712424 -8.1712424 0.33999731 0.51392329 0.028623269 0.47744536 -8.1712424 0 1116500 -8.1712429 -8.1712429 0.00077777791 0.032346367 -0.019428704 -0.01058433 -8.1712429 0 1116600 -8.171243 -8.171243 0.0020158928 -0.004588563 0.0070970789 0.0035391625 -8.171243 0 1116700 -8.171243 -8.171243 0.011764877 0.01305362 0.0212764 0.00096461141 -8.171243 0 1116800 -8.171243 -8.171243 -0.00020666481 -0.00016491717 -0.00016483194 -0.00029024532 -8.171243 0 1116826 -8.171243 -8.171243 -9.3532463e-05 -3.4795691e-05 -0.00017823024 -6.7571461e-05 -8.171243 0 Loop time of 11.6146 on 1 procs for 687 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 = -8.17101795859 -8.17124299021 -8.17124299021 Force two-norm initial, final = 0.0564226 5.60681e-07 Force max component initial, final = 0.0542659 4.79571e-07 Final line search alpha, max atom move = 1 4.79571e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 93.87 Neigh | 0.030065 | 0.030065 | 0.030065 | 0.0 | 0.26 Comm | 0.088477 | 0.088477 | 0.088477 | 0.0 | 0.76 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.042244 | 0.042244 | 0.042244 | 0.0 | 0.36 Other | | 0.5506 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 1116826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116826 -8.1684823 -8.1684823 5.3449738 -2.1601445 2.0822512 16.112815 -8.1684823 0 1116900 -8.168624 -8.168624 -0.11140629 -0.088551848 -0.31588478 0.070217742 -8.168624 0 1117000 -8.168626 -8.168626 0.068676031 0.19016746 -0.033947682 0.049808317 -8.168626 0 1117100 -8.1686265 -8.1686265 -0.044427094 0.15311097 -0.18418889 -0.10220336 -8.1686265 0 1117200 -8.1686276 -8.1686276 0.019672383 0.049185876 0.0031164296 0.0067148448 -8.1686276 0 1117300 -8.1686277 -8.1686277 -0.0018727639 -0.0018064077 -0.002528992 -0.001282892 -8.1686277 0 1117400 -8.1686277 -8.1686277 -0.00068571798 -0.00010246204 -0.00041143284 -0.001543259 -8.1686277 0 1117474 -8.1686277 -8.1686277 -6.8940599e-05 -0.00021744501 -0.00011077362 0.00012139683 -8.1686277 0 Loop time of 11.0344 on 1 procs for 648 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 = -8.16848232456 -8.16862771016 -8.16862771016 Force two-norm initial, final = 0.0450511 9.86595e-07 Force max component initial, final = 0.0433569 5.85279e-07 Final line search alpha, max atom move = 1 5.85279e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.534 | 10.534 | 10.534 | 0.0 | 95.47 Neigh | 0.030305 | 0.030305 | 0.030305 | 0.0 | 0.27 Comm | 0.099177 | 0.099177 | 0.099177 | 0.0 | 0.90 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.01 Other | | 0.3692 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 12 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 : 1117474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117474 -8.1666266 -8.1666266 3.8991413 -1.6180027 1.4725956 11.842831 -8.1666266 0 1117500 -8.1666966 -8.1666966 -0.15805084 -1.1105291 0.43119034 0.20518629 -8.1666966 0 1117600 -8.1667037 -8.1667037 0.36811368 0.54397639 -0.00049372418 0.56085837 -8.1667037 0 1117700 -8.1667056 -8.1667056 -0.096351997 0.028481101 -0.096575358 -0.22096173 -8.1667056 0 1117800 -8.1667059 -8.1667059 -0.068437885 -0.078938913 0.019500728 -0.14587547 -8.1667059 0 1117900 -8.1667061 -8.1667061 -0.002456132 -0.027236752 0.0098361698 0.010032187 -8.1667061 0 1118000 -8.1667061 -8.1667061 -0.0018396065 -0.00017943175 -0.0014892103 -0.0038501775 -8.1667061 0 1118100 -8.1667061 -8.1667061 5.5498347e-05 0.00022764184 0.0001171569 -0.0001783037 -8.1667061 0 1118136 -8.1667061 -8.1667061 -1.2199402e-05 0.00014446911 8.8906066e-06 -0.00018995793 -8.1667061 0 Loop time of 11.2137 on 1 procs for 662 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 = -8.16662657609 -8.16670614146 -8.16670614146 Force two-norm initial, final = 0.0331039 6.45692e-07 Force max component initial, final = 0.0318752 5.11271e-07 Final line search alpha, max atom move = 1 5.11271e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 95.98 Neigh | 0.042724 | 0.042724 | 0.042724 | 0.0 | 0.38 Comm | 0.06296 | 0.06296 | 0.06296 | 0.0 | 0.56 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.38 Other | | 0.3025 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1118136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118136 -8.1654505 -8.1654505 2.4639395 -1.0393727 0.91219485 7.5189963 -8.1654505 0 1118200 -8.1654827 -8.1654827 0.027898018 -0.010307301 -0.2698059 0.36380726 -8.1654827 0 1118300 -8.1654831 -8.1654831 -0.008429995 0.017190254 -0.059766435 0.017286196 -8.1654831 0 1118400 -8.1654831 -8.1654831 -0.001614906 -0.0060493693 -0.00639498 0.0075996313 -8.1654831 0 1118462 -8.1654831 -8.1654831 -1.9426703e-05 -2.3089749e-05 2.1875978e-05 -5.7066336e-05 -8.1654831 0 Loop time of 5.53308 on 1 procs for 326 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 = -8.16545048384 -8.16548309839 -8.16548309839 Force two-norm initial, final = 0.0210157 2.15812e-07 Force max component initial, final = 0.0202414 1.53624e-07 Final line search alpha, max atom move = 1 1.53624e-07 Iterations, force evaluations = 326 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1982 | 5.1982 | 5.1982 | 0.0 | 93.95 Neigh | 0.065877 | 0.065877 | 0.065877 | 0.0 | 1.19 Comm | 0.075215 | 0.075215 | 0.075215 | 0.0 | 1.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.01 Other | | 0.193 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1118462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118462 -8.1649514 -8.1649514 1.0610595 -0.4478959 0.39053977 3.2405347 -8.1649514 0 1118500 -8.1649574 -8.1649574 -0.0016641464 0.072208024 -0.019894067 -0.057306395 -8.1649574 0 1118600 -8.1649576 -8.1649576 0.0061142084 0.0029947432 0.010890135 0.0044577472 -8.1649576 0 1118700 -8.1649576 -8.1649576 0.0016427719 0.0035238121 -0.0034297393 0.004834243 -8.1649576 0 1118800 -8.1649576 -8.1649576 -2.5719456e-05 -0.0001077059 6.4627146e-06 2.4084822e-05 -8.1649576 0 1118827 -8.1649576 -8.1649576 -4.8958753e-07 -1.3178179e-05 1.605186e-05 -4.3424442e-06 -8.1649576 0 Loop time of 6.19321 on 1 procs for 365 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 = -8.16495144327 -8.16495764449 -8.16495764449 Force two-norm initial, final = 0.00905847 5.80429e-08 Force max component initial, final = 0.00872469 4.32195e-08 Final line search alpha, max atom move = 1 4.32195e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8393 | 5.8393 | 5.8393 | 0.0 | 94.29 Neigh | 0.023133 | 0.023133 | 0.023133 | 0.0 | 0.37 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 1.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.01 Other | | 0.2216 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1118827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118827 -8.1651276 -8.1651276 -0.32611064 0.10938558 -0.11046942 -0.97724809 -8.1651276 0 1118900 -8.1651281 -8.1651281 -0.020237491 0.039538498 -0.029263365 -0.070987605 -8.1651281 0 1119000 -8.1651281 -8.1651281 0.00054954814 -0.0023267395 -0.00096629046 0.0049416744 -8.1651281 0 1119100 -8.1651281 -8.1651281 0.00023185703 0.00035071451 0.00073552411 -0.00039066753 -8.1651281 0 1119200 -8.1651281 -8.1651281 0.00043052445 0.00054534664 0.00066192546 8.4301259e-05 -8.1651281 0 1119300 -8.1651281 -8.1651281 -0.0001316306 -0.00015816472 -0.00016548292 -7.1244156e-05 -8.1651281 0 1119367 -8.1651281 -8.1651281 -2.5722409e-05 -5.1432174e-05 -5.757188e-05 3.1836827e-05 -8.1651281 0 Loop time of 8.96541 on 1 procs for 540 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 = -8.16512757784 -8.16512810676 -8.16512810676 Force two-norm initial, final = 0.00271438 2.26181e-07 Force max component initial, final = 0.00263125 1.5501e-07 Final line search alpha, max atom move = 1 1.5501e-07 Iterations, force evaluations = 540 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2323 | 8.2323 | 8.2323 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24115 | 0.24115 | 0.24115 | 0.0 | 2.69 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 0.02 Other | | 0.4899 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1119367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119367 -8.1659761 -8.1659761 -1.7217318 0.58719992 -0.59823572 -5.1541597 -8.1659761 0 1119400 -8.1659901 -8.1659901 -0.17970645 -0.25560662 0.34089637 -0.6244091 -8.1659901 0 1119500 -8.1659915 -8.1659915 0.020179572 0.010381164 -0.030860821 0.081018373 -8.1659915 0 1119600 -8.1659916 -8.1659916 0.0050972656 0.031950363 -0.002183359 -0.014475207 -8.1659916 0 1119700 -8.1659916 -8.1659916 -0.0082974027 -0.0042356502 -0.026425747 0.0057691895 -8.1659916 0 1119800 -8.1659916 -8.1659916 -0.0022261101 -0.0046453856 0.00021141852 -0.0022443632 -8.1659916 0 1119831 -8.1659916 -8.1659916 0.00067124805 0.0011269817 -0.00023374963 0.0011205121 -8.1659916 0 Loop time of 7.72871 on 1 procs for 464 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16597606776 -8.16599160833 -8.16599160833 Force two-norm initial, final = 0.0143397 5.12151e-06 Force max component initial, final = 0.0138774 3.03406e-06 Final line search alpha, max atom move = 1 3.03406e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2733 | 7.2733 | 7.2733 | 0.0 | 94.11 Neigh | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.02 Comm | 0.060607 | 0.060607 | 0.060607 | 0.0 | 0.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.3922 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 1119831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119831 -8.1674996 -8.1674996 -3.0110035 1.1209772 -1.0773085 -9.0766793 -8.1674996 0 1119900 -8.1675482 -8.1675482 0.086850796 0.1275661 0.053870805 0.079115481 -8.1675482 0 1120000 -8.1675494 -8.1675494 -0.052153926 -0.029646711 -0.088083323 -0.038731744 -8.1675494 0 1120100 -8.1675495 -8.1675495 0.0033761296 0.0047004276 -0.0010994093 0.0065273703 -8.1675495 0 1120200 -8.1675495 -8.1675495 5.8125447e-05 -1.1678128e-05 8.9957154e-05 9.6097315e-05 -8.1675495 0 1120247 -8.1675495 -8.1675495 -6.6477079e-05 0.00010374487 -0.00032592974 2.2753628e-05 -8.1675495 0 Loop time of 7.08888 on 1 procs for 416 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 = -8.16749962153 -8.16754946658 -8.16754946658 Force two-norm initial, final = 0.0252986 9.694e-07 Force max component initial, final = 0.0244364 8.77348e-07 Final line search alpha, max atom move = 1 8.77348e-07 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4576 | 6.4576 | 6.4576 | 0.0 | 91.09 Neigh | 0.042346 | 0.042346 | 0.042346 | 0.0 | 0.60 Comm | 0.2301 | 0.2301 | 0.2301 | 0.0 | 3.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.3577 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1120247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120247 -8.1697003 -8.1697003 -4.2884514 1.5749232 -1.595 -12.845277 -8.1697003 0 1120300 -8.169798 -8.169798 0.13517512 0.73512877 -0.13004513 -0.19955828 -8.169798 0 1120400 -8.1698012 -8.1698012 0.16367019 0.005783767 0.27801293 0.20721388 -8.1698012 0 1120500 -8.1698018 -8.1698018 -0.10987451 -0.1529261 -0.069316585 -0.10738084 -8.1698018 0 1120600 -8.1698022 -8.1698022 0.042505461 -0.061422019 0.32026058 -0.13132218 -8.1698022 0 1120700 -8.1698024 -8.1698024 0.0035828366 -0.001429985 0.016548533 -0.0043700379 -8.1698024 0 1120800 -8.1698024 -8.1698024 0.0054260648 0.0015444977 0.0052717318 0.009461965 -8.1698024 0 1120900 -8.1698024 -8.1698024 -0.0012653345 -0.0040071559 -0.0041870754 0.0043982279 -8.1698024 0 1120988 -8.1698024 -8.1698024 -4.507273e-05 -2.5048478e-05 -0.00011377801 3.6082997e-06 -8.1698024 0 Loop time of 12.5173 on 1 procs for 741 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 = -8.16970028457 -8.16980239844 -8.16980239844 Force two-norm initial, final = 0.0358262 5.79001e-07 Force max component initial, final = 0.0345769 3.06206e-07 Final line search alpha, max atom move = 1 3.06206e-07 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.606 | 11.606 | 11.606 | 0.0 | 92.72 Neigh | 0.084928 | 0.084928 | 0.084928 | 0.0 | 0.68 Comm | 0.098307 | 0.098307 | 0.098307 | 0.0 | 0.79 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.18 Other | | 0.7062 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1120988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120988 -8.1725697 -8.1725697 -5.4802228 2.0153598 -2.1108177 -16.345211 -8.1725697 0 1121000 -8.1727061 -8.1727061 -0.38523677 -0.39281651 -0.14741401 -0.61547978 -8.1727061 0 1121100 -8.1727383 -8.1727383 -0.062023993 0.032534036 -0.10755932 -0.11104669 -8.1727383 0 1121200 -8.1727384 -8.1727384 0.032892144 0.06178091 -0.022122745 0.059018267 -8.1727384 0 1121300 -8.1727384 -8.1727384 -0.044501525 -0.060447244 -0.031901248 -0.041156083 -8.1727384 0 1121400 -8.1727384 -8.1727384 -0.0024666913 -0.0020182278 0.0095075932 -0.014889439 -8.1727384 0 1121500 -8.1727384 -8.1727384 -0.00078614471 -0.00080064659 -0.00048929565 -0.0010684919 -8.1727384 0 1121600 -8.1727384 -8.1727384 -0.00064919389 -0.00075264148 -0.00039657192 -0.00079836826 -8.1727384 0 1121628 -8.1727384 -8.1727384 -5.4827701e-05 -0.00023992012 -8.4868805e-05 0.00016030582 -8.1727384 0 Loop time of 10.8628 on 1 procs for 640 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 = -8.172569707 -8.17273844797 -8.17273844797 Force two-norm initial, final = 0.0456201 8.17349e-07 Force max component initial, final = 0.0439883 6.45462e-07 Final line search alpha, max atom move = 1 6.45462e-07 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 92.74 Neigh | 0.093072 | 0.093072 | 0.093072 | 0.0 | 0.86 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 1.30 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.01 Other | | 0.5522 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 17 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 : 1121628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121628 -8.1760655 -8.1760655 -6.508293 2.4318724 -2.6098813 -19.34687 -8.1760655 0 1121700 -8.176301 -8.176301 -0.31669807 0.062649881 -0.44950948 -0.56323461 -8.176301 0 1121800 -8.1763069 -8.1763069 0.0032454107 -0.010547254 0.01360863 0.0066748567 -8.1763069 0 1121900 -8.1763071 -8.1763071 0.0087001488 0.0016632425 0.000408466 0.024028738 -8.1763071 0 1122000 -8.1763071 -8.1763071 9.290422e-05 -0.00014478892 0.00025412265 0.00016937893 -8.1763071 0 1122100 -8.1763071 -8.1763071 0.0015371307 0.0011813153 0.00095561452 0.0024744622 -8.1763071 0 1122200 -8.1763071 -8.1763071 -0.00010974153 -6.4402879e-05 -7.2245586e-06 -0.00025759716 -8.1763071 0 1122300 -8.1763071 -8.1763071 7.4363946e-07 -6.8293772e-06 -1.1196425e-05 2.0256721e-05 -8.1763071 0 1122328 -8.1763071 -8.1763071 1.4651775e-05 3.4111727e-05 4.6745743e-05 -3.6902144e-05 -8.1763071 0 Loop time of 11.9287 on 1 procs for 700 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 = -8.17606547876 -8.17630706652 -8.17630706652 Force two-norm initial, final = 0.0540564 1.87704e-07 Force max component initial, final = 0.0520516 1.2573e-07 Final line search alpha, max atom move = 1 1.2573e-07 Iterations, force evaluations = 700 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 93.36 Neigh | 0.092909 | 0.092909 | 0.092909 | 0.0 | 0.78 Comm | 0.21637 | 0.21637 | 0.21637 | 0.0 | 1.81 Output | 0.016503 | 0.016503 | 0.016503 | 0.0 | 0.14 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 0.4647 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1122328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122328 -8.1800803 -8.1800803 -7.2807388 2.7953407 -3.0729825 -21.564575 -8.1800803 0 1122400 -8.1803812 -8.1803812 -0.80105879 -0.52140221 -1.9157836 0.034009462 -8.1803812 0 1122500 -8.1803865 -8.1803865 -0.039267678 -0.027570385 -0.047463786 -0.042768862 -8.1803865 0 1122600 -8.1803866 -8.1803866 -0.0045516821 -0.0030612021 -0.0068838077 -0.0037100364 -8.1803866 0 1122700 -8.1803866 -8.1803866 0.00062901669 0.0011322347 0.0010106319 -0.00025581655 -8.1803866 0 1122707 -8.1803866 -8.1803866 0.00080921403 0.00097777906 0.00071098021 0.00073888284 -8.1803866 0 Loop time of 6.50334 on 1 procs for 379 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 = -8.18008027405 -8.18038661997 -8.18038661997 Force two-norm initial, final = 0.060346 3.83007e-06 Force max component initial, final = 0.0579989 2.62857e-06 Final line search alpha, max atom move = 1 2.62857e-06 Iterations, force evaluations = 379 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1869 | 6.1869 | 6.1869 | 0.0 | 95.13 Neigh | 0.11548 | 0.11548 | 0.11548 | 0.0 | 1.78 Comm | 0.036751 | 0.036751 | 0.036751 | 0.0 | 0.57 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.1632 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1122707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122707 -8.1843922 -8.1843922 -7.6434509 3.0075269 -3.4417296 -22.49615 -8.1843922 0 1122800 -8.1847215 -8.1847215 0.75262061 4.7912603 -0.77310708 -1.7602914 -8.1847215 0 1122900 -8.1847313 -8.1847313 -0.14267006 -0.27058687 -0.2563777 0.098954381 -8.1847313 0 1123000 -8.1847314 -8.1847314 -0.02338452 -0.0040137469 -0.037231418 -0.028908395 -8.1847314 0 1123100 -8.1847314 -8.1847314 -0.0081045232 -0.013284862 -0.015237948 0.0042092402 -8.1847314 0 1123200 -8.1847314 -8.1847314 0.00014890209 0.0013781996 0.00033953536 -0.0012710287 -8.1847314 0 1123300 -8.1847314 -8.1847314 0.00011646958 -0.00011441434 9.5351104e-05 0.00036847197 -8.1847314 0 1123400 -8.1847314 -8.1847314 -4.0952722e-06 -3.3610006e-06 -2.6588796e-06 -6.2659363e-06 -8.1847314 0 1123418 -8.1847314 -8.1847314 -6.0647656e-09 -2.6103786e-07 -1.138561e-06 1.3814046e-06 -8.1847314 0 Loop time of 12.0407 on 1 procs for 711 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18439218328 -8.18473144534 -8.18473144534 Force two-norm initial, final = 0.0630818 5.57521e-09 Force max component initial, final = 0.0604824 3.7142e-09 Final line search alpha, max atom move = 0.5 1.8571e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 91.77 Neigh | 0.09335 | 0.09335 | 0.09335 | 0.0 | 0.78 Comm | 0.24123 | 0.24123 | 0.24123 | 0.0 | 2.00 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 0.6546 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 17 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 : 1123418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123418 -8.1885978 -8.1885978 -7.2686328 3.1872064 -3.6455434 -21.347561 -8.1885978 0 1123500 -8.1889048 -8.1889048 -0.044677821 0.050489093 0.1103093 -0.29483186 -8.1889048 0 1123600 -8.1889066 -8.1889066 0.020023488 0.11724351 -0.035755992 -0.021417056 -8.1889066 0 1123700 -8.1889068 -8.1889068 0.041231049 0.045512517 0.010998671 0.067181959 -8.1889068 0 1123800 -8.1889069 -8.1889069 0.0063511169 0.0016771318 0.0067270025 0.010649216 -8.1889069 0 1123900 -8.1889069 -8.1889069 0.00027879441 -0.0010160996 0.00069975716 0.0011527257 -8.1889069 0 1123954 -8.1889069 -8.1889069 0.0011065961 0.00026170903 0.0015954761 0.0014626032 -8.1889069 0 Loop time of 9.14789 on 1 procs for 536 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 = -8.18859775008 -8.18890689605 -8.18890689605 Force two-norm initial, final = 0.060149 6.21535e-06 Force max component initial, final = 0.0573729 4.28685e-06 Final line search alpha, max atom move = 1 4.28685e-06 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3719 | 8.3719 | 8.3719 | 0.0 | 91.52 Neigh | 0.049963 | 0.049963 | 0.049963 | 0.0 | 0.55 Comm | 0.15839 | 0.15839 | 0.15839 | 0.0 | 1.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.041982 | 0.041982 | 0.041982 | 0.0 | 0.46 Other | | 0.5255 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1123954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123954 -8.1920608 -8.1920608 -5.8181069 3.2669168 -3.5660474 -17.15519 -8.1920608 0 1124000 -8.1922527 -8.1922527 -0.26222707 -0.10257447 -0.46681165 -0.21729508 -8.1922527 0 1124100 -8.1922609 -8.1922609 -0.018154469 0.024679889 -0.092741193 0.013597896 -8.1922609 0 1124200 -8.1922611 -8.1922611 0.0073512722 0.040814332 -0.066584278 0.047823763 -8.1922611 0 1124300 -8.1922611 -8.1922611 0.015490175 0.0042186641 0.0096351454 0.032616717 -8.1922611 0 1124400 -8.1922611 -8.1922611 -0.00016577567 -0.00012406566 -0.0001119052 -0.00026135615 -8.1922611 0 1124500 -8.1922611 -8.1922611 -1.1790576e-05 -5.4443159e-06 -8.4903141e-06 -2.1437099e-05 -8.1922611 0 1124600 -8.1922611 -8.1922611 -2.6318215e-07 -2.1169813e-07 9.612954e-07 -1.5391437e-06 -8.1922611 0 1124660 -8.1922611 -8.1922611 2.6978489e-10 1.0950505e-09 -7.118396e-10 4.2614374e-10 -8.1922611 0 Loop time of 11.8483 on 1 procs for 706 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19206077501 -8.19226112838 -8.19226112838 Force two-norm initial, final = 0.0489576 4.40488e-11 Force max component initial, final = 0.0460898 9.95198e-12 Final line search alpha, max atom move = 0.5 4.97599e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 95.20 Neigh | 0.0079553 | 0.0079553 | 0.0079553 | 0.0 | 0.07 Comm | 0.13926 | 0.13926 | 0.13926 | 0.0 | 1.18 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.01 Other | | 0.4199 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 12 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 : 1124660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124660 -8.193959 -8.193959 -3.1198768 3.0323789 -3.1344829 -9.2575264 -8.193959 0 1124700 -8.1940149 -8.1940149 -0.245185 -0.12976857 -0.48509414 -0.12069228 -8.1940149 0 1124800 -8.1940168 -8.1940168 0.056049783 0.068446857 0.027193019 0.072509472 -8.1940168 0 1124900 -8.1940168 -8.1940168 0.0037376862 0.00081810051 0.0046335777 0.0057613803 -8.1940168 0 1125000 -8.1940168 -8.1940168 0.0019037349 0.0018370444 0.0014021782 0.0024719821 -8.1940168 0 1125025 -8.1940168 -8.1940168 1.6508102e-07 -3.8837909e-06 -1.0973384e-06 5.4763723e-06 -8.1940168 0 Loop time of 6.21955 on 1 procs for 365 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19395900589 -8.19401678599 -8.19401678599 Force two-norm initial, final = 0.0280376 2.47706e-07 Force max component initial, final = 0.0248651 5.32849e-08 Final line search alpha, max atom move = 0.5 2.66425e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8654 | 5.8654 | 5.8654 | 0.0 | 94.31 Neigh | 0.044877 | 0.044877 | 0.044877 | 0.0 | 0.72 Comm | 0.093134 | 0.093134 | 0.093134 | 0.0 | 1.50 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.01 Other | | 0.2152 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1125025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125025 -8.1935656 -8.1935656 0.87433913 2.6271528 -2.2179009 2.2137655 -8.1935656 0 1125100 -8.193569 -8.193569 0.031660335 0.043666671 0.015007448 0.036306885 -8.193569 0 1125200 -8.193569 -8.193569 0.0019742505 -0.00098244928 0.0008805594 0.0060246415 -8.193569 0 1125300 -8.193569 -8.193569 -0.0066929932 -0.012205774 -0.0016445865 -0.0062286196 -8.193569 0 1125400 -8.193569 -8.193569 6.8070832e-05 7.2317256e-05 4.2964201e-05 8.8931038e-05 -8.193569 0 1125417 -8.193569 -8.193569 -0.00030985183 0.00038415875 -0.0010013842 -0.00031233002 -8.193569 0 Loop time of 6.64346 on 1 procs for 392 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 = -8.19356561182 -8.19356903449 -8.19356903449 Force two-norm initial, final = 0.0110599 3.0088e-06 Force max component initial, final = 0.00705539 2.68956e-06 Final line search alpha, max atom move = 1 2.68956e-06 Iterations, force evaluations = 392 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4263 | 6.4263 | 6.4263 | 0.0 | 96.73 Neigh | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.33 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 0.24 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.01 Other | | 0.1785 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1125417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125417 -8.1907228 -8.1907228 5.3083468 1.9327614 -1.0303484 15.022628 -8.1907228 0 1125500 -8.1908562 -8.1908562 0.043316315 0.061249064 0.052098248 0.016601634 -8.1908562 0 1125600 -8.1908569 -8.1908569 0.16471678 0.074450835 0.23265733 0.18704216 -8.1908569 0 1125700 -8.1908571 -8.1908571 0.037242883 0.048865279 0.016826457 0.046036912 -8.1908571 0 1125800 -8.1908572 -8.1908572 0.0006733952 0.048840228 -0.033468091 -0.013351951 -8.1908572 0 1125900 -8.1908572 -8.1908572 -0.0032085738 -0.012785797 0.0061070154 -0.0029469401 -8.1908572 0 1125985 -8.1908572 -8.1908572 4.6404014e-05 -2.8740705e-05 8.5211836e-06 0.00015943156 -8.1908572 0 Loop time of 9.67497 on 1 procs for 568 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 = -8.19072277402 -8.19085721622 -8.19085721622 Force two-norm initial, final = 0.0417483 4.51005e-07 Force max component initial, final = 0.0403457 4.28158e-07 Final line search alpha, max atom move = 1 4.28158e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1602 | 9.1602 | 9.1602 | 0.0 | 94.68 Neigh | 0.10911 | 0.10911 | 0.10911 | 0.0 | 1.13 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 1.04 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.3035 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1125985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125985 -8.1860346 -8.1860346 9.0002362 0.98005316 0.096293391 25.924362 -8.1860346 0 1126000 -8.1863578 -8.1863578 -3.7790127 -4.0293691 -1.0455523 -6.2621168 -8.1863578 0 1126100 -8.1864142 -8.1864142 0.43389883 0.092623722 0.69281886 0.51625391 -8.1864142 0 1126200 -8.1864144 -8.1864144 0.042368976 0.047157976 0.062750237 0.017198714 -8.1864144 0 1126300 -8.1864145 -8.1864145 -0.012471701 -0.016462179 -0.012058108 -0.0088948175 -8.1864145 0 1126400 -8.1864145 -8.1864145 0.0048285393 0.015201197 0.031437439 -0.032153018 -8.1864145 0 1126500 -8.1864145 -8.1864145 0.0010041812 -5.9716461e-05 0.0012745326 0.0017977275 -8.1864145 0 1126600 -8.1864145 -8.1864145 -8.5176526e-05 -0.00012938309 -7.8337478e-05 -4.7809016e-05 -8.1864145 0 1126691 -8.1864145 -8.1864145 6.7970496e-09 7.8460258e-08 -1.1504058e-07 5.6971467e-08 -8.1864145 0 Loop time of 11.9516 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18603459499 -8.18641447133 -8.18641447133 Force two-norm initial, final = 0.0713693 1.1163e-08 Force max component initial, final = 0.0696389 2.26933e-09 Final line search alpha, max atom move = 0.5 1.13466e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 94.80 Neigh | 0.074038 | 0.074038 | 0.074038 | 0.0 | 0.62 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.93 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.17 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.4145 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 21 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 : 1126691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126691 -8.1804619 -8.1804619 11.110923 -0.15080984 0.86396949 32.61961 -8.1804619 0 1126700 -8.1808572 -8.1808572 5.9268035 10.348423 8.2633283 -0.83134064 -8.1808572 0 1126800 -8.1810354 -8.1810354 -0.99157931 -0.88815278 -1.164966 -0.92161915 -8.1810354 0 1126900 -8.1810398 -8.1810398 -0.026098189 0.2205757 0.13549662 -0.43436689 -8.1810398 0 1127000 -8.1810402 -8.1810402 0.058528729 0.059907456 0.070041832 0.045636898 -8.1810402 0 1127100 -8.1810403 -8.1810403 0.002999766 0.0026094267 0.011631986 -0.0052421149 -8.1810403 0 1127200 -8.1810403 -8.1810403 0.031781633 0.041473762 0.040208839 0.013662298 -8.1810403 0 1127300 -8.1810403 -8.1810403 0.0058550829 0.004353957 0.0049883335 0.0082229583 -8.1810403 0 1127400 -8.1810403 -8.1810403 -0.009853817 -0.016481485 -0.011141322 -0.0019386435 -8.1810403 0 1127500 -8.1810403 -8.1810403 -0.00049694627 -0.00067643967 -0.00089458488 8.0185753e-05 -8.1810403 0 1127600 -8.1810403 -8.1810403 -0.00019145392 -0.00039332372 -0.00016033524 -2.0702786e-05 -8.1810403 0 1127668 -8.1810403 -8.1810403 -0.00011999169 0.00087747986 -0.00071968866 -0.00051776627 -8.1810403 0 Loop time of 16.4618 on 1 procs for 977 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 = -8.18046192854 -8.18104030531 -8.18104030531 Force two-norm initial, final = 0.0897627 3.46606e-06 Force max component initial, final = 0.0876556 2.35934e-06 Final line search alpha, max atom move = 1 2.35934e-06 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.452 | 15.452 | 15.452 | 0.0 | 93.87 Neigh | 0.052799 | 0.052799 | 0.052799 | 0.0 | 0.32 Comm | 0.18477 | 0.18477 | 0.18477 | 0.0 | 1.12 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.01 Other | | 0.7697 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1127668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127668 -8.1748017 -8.1748017 11.728552 -1.1142907 1.2994118 35.000535 -8.1748017 0 1127700 -8.1754093 -8.1754093 -2.420359 -3.7947876 -4.0754122 0.60912287 -8.1754093 0 1127800 -8.1754457 -8.1754457 -0.049101723 0.42746136 -0.4012016 -0.17356493 -8.1754457 0 1127900 -8.1754491 -8.1754491 -0.21469675 -0.35721702 -0.35439688 0.067523641 -8.1754491 0 1128000 -8.1754504 -8.1754504 0.004535357 0.15982422 -0.10578412 -0.040434029 -8.1754504 0 1128100 -8.1754511 -8.1754511 -0.054499688 -0.053841908 -0.022643732 -0.087013425 -8.1754511 0 1128200 -8.1754511 -8.1754511 -0.0034183707 0.00072140165 -0.0032459009 -0.0077306127 -8.1754511 0 1128300 -8.1754511 -8.1754511 -0.002985602 0.004952578 -0.0064154853 -0.0074938986 -8.1754511 0 1128379 -8.1754511 -8.1754511 8.9985055e-07 3.8372403e-05 -6.5802934e-06 -2.9092558e-05 -8.1754511 0 Loop time of 12.1146 on 1 procs for 711 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1748016894 -8.17545114682 -8.17545114682 Force two-norm initial, final = 0.0963812 2.4839e-07 Force max component initial, final = 0.0940966 1.03226e-07 Final line search alpha, max atom move = 0.5 5.16128e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.338 | 11.338 | 11.338 | 0.0 | 93.59 Neigh | 0.07711 | 0.07711 | 0.07711 | 0.0 | 0.64 Comm | 0.23755 | 0.23755 | 0.23755 | 0.0 | 1.96 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.18 Other | | 0.4398 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1128379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128379 -8.1695164 -8.1695164 11.336301 -1.6503985 1.4481969 34.211105 -8.1695164 0 1128400 -8.1700563 -8.1700563 -1.7336138 -2.4498271 -2.2949738 -0.45604059 -8.1700563 0 1128500 -8.1701285 -8.1701285 -0.27308725 -0.38814366 -0.181719 -0.24939909 -8.1701285 0 1128600 -8.1701287 -8.1701287 -0.01730832 -0.03442707 0.065778341 -0.08327623 -8.1701287 0 1128700 -8.1701288 -8.1701288 -0.0015799711 -4.6070488e-05 0.0054728629 -0.010166706 -8.1701288 0 1128800 -8.1701288 -8.1701288 0.0085652755 0.010973354 0.010265232 0.0044572408 -8.1701288 0 1128900 -8.1701288 -8.1701288 0.00096210249 0.0010770946 0.0011691467 0.00064006616 -8.1701288 0 1129000 -8.1701288 -8.1701288 0.00012831502 0.00014470938 0.00013411191 0.00010612376 -8.1701288 0 1129083 -8.1701288 -8.1701288 -1.2974805e-07 2.5353724e-07 1.398612e-07 -7.8264259e-07 -8.1701288 0 Loop time of 11.9953 on 1 procs for 704 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16951639907 -8.17012877397 -8.17012877397 Force two-norm initial, final = 0.0942711 7.29573e-09 Force max component initial, final = 0.0920201 2.10505e-09 Final line search alpha, max atom move = 0.5 1.05252e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.112 | 11.112 | 11.112 | 0.0 | 92.63 Neigh | 0.099209 | 0.099209 | 0.099209 | 0.0 | 0.83 Comm | 0.2461 | 0.2461 | 0.2461 | 0.0 | 2.05 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.01 Other | | 0.5364 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 1129083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129083 -8.1722408 -8.1722408 -4.1270547 -0.87540753 0.93336744 -12.439124 -8.1722408 0 1129100 -8.172326 -8.172326 2.1111759 1.903962 2.980501 1.4490647 -8.172326 0 1129200 -8.1723381 -8.1723381 0.006631289 0.014638704 -0.019646735 0.024901898 -8.1723381 0 1129300 -8.1723381 -8.1723381 0.033400434 0.070544475 0.018731746 0.010925082 -8.1723381 0 1129400 -8.1723381 -8.1723381 0.012859212 0.034763288 0.0071466095 -0.0033322616 -8.1723381 0 1129500 -8.1723382 -8.1723382 -0.0013996211 -0.0022861103 -0.0020767462 0.00016399321 -8.1723382 0 1129600 -8.1723382 -8.1723382 0.00021542849 0.00025928748 -2.2205268e-06 0.00038921851 -8.1723382 0 1129684 -8.1723382 -8.1723382 -1.1285836e-05 -1.937319e-05 -1.7715522e-05 3.2312046e-06 -8.1723382 0 Loop time of 10.1319 on 1 procs for 601 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 = -8.17224076528 -8.1723381521 -8.1723381521 Force two-norm initial, final = 0.0343835 8.5067e-08 Force max component initial, final = 0.0334752 5.2125e-08 Final line search alpha, max atom move = 1 5.2125e-08 Iterations, force evaluations = 601 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3394 | 9.3394 | 9.3394 | 0.0 | 92.18 Neigh | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.25 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 1.33 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.21 Other | | 0.6101 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1129684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129684 -8.167074 -8.167074 10.166371 -2.0940714 1.7636271 30.829556 -8.167074 0 1129700 -8.1674984 -8.1674984 0.33717644 3.4956483 -3.9018756 1.4177566 -8.1674984 0 1129800 -8.167562 -8.167562 -0.1664609 0.17000226 -0.93445694 0.26507197 -8.167562 0 1129900 -8.1675704 -8.1675704 -0.18182562 -0.044128204 0.039540552 -0.54088921 -8.1675704 0 1130000 -8.167572 -8.167572 0.22447176 0.015961123 0.32177997 0.33567419 -8.167572 0 1130100 -8.1675735 -8.1675735 -0.15904392 -0.14678885 -0.12760742 -0.2027355 -8.1675735 0 1130200 -8.1675736 -8.1675736 0.0038950632 0.0081870194 -0.0058657305 0.0093639007 -8.1675736 0 1130300 -8.1675736 -8.1675736 3.3779314e-06 0.00033648972 0.00022655313 -0.00055290906 -8.1675736 0 1130390 -8.1675736 -8.1675736 -3.9574574e-08 -5.6163367e-07 2.5607875e-07 1.868312e-07 -8.1675736 0 Loop time of 11.986 on 1 procs for 706 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16707396588 -8.16757355295 -8.16757355295 Force two-norm initial, final = 0.0850991 4.23123e-08 Force max component initial, final = 0.0829485 7.96456e-09 Final line search alpha, max atom move = 0.5 3.98228e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 93.46 Neigh | 0.010713 | 0.010713 | 0.010713 | 0.0 | 0.09 Comm | 0.22948 | 0.22948 | 0.22948 | 0.0 | 1.91 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.01 Other | | 0.5419 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 1130390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130390 -8.1630322 -8.1630322 8.9261274 -2.0562683 1.5764464 27.258204 -8.1630322 0 1130400 -8.1633382 -8.1633382 -4.4194177 2.0003087 -14.897763 -0.36079933 -8.1633382 0 1130500 -8.1634237 -8.1634237 -0.1583623 -0.27315553 -0.044122182 -0.1578092 -8.1634237 0 1130600 -8.1634239 -8.1634239 -0.00084515223 0.023740139 -0.035348445 0.0090728487 -8.1634239 0 1130700 -8.1634239 -8.1634239 1.3646638e-05 5.7439333e-05 -0.00017232083 0.00015582141 -8.1634239 0 1130720 -8.1634239 -8.1634239 2.7063867e-05 3.6885226e-05 1.1627199e-05 3.2679177e-05 -8.1634239 0 Loop time of 5.62764 on 1 procs for 330 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 = -8.16303221934 -8.16342394979 -8.16342394979 Force two-norm initial, final = 0.0752758 1.72181e-07 Force max component initial, final = 0.0733735 9.93354e-08 Final line search alpha, max atom move = 1 9.93354e-08 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4258 | 5.4258 | 5.4258 | 0.0 | 96.41 Neigh | 0.064806 | 0.064806 | 0.064806 | 0.0 | 1.15 Comm | 0.035437 | 0.035437 | 0.035437 | 0.0 | 0.63 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.02 Other | | 0.1004 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1130720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130720 -8.159674 -8.159674 7.4729313 -1.9304863 1.3261157 23.023164 -8.159674 0 1130800 -8.1599538 -8.1599538 0.364509 -0.33683763 0.8732147 0.55714994 -8.1599538 0 1130900 -8.1599558 -8.1599558 0.040758253 0.031336153 0.075395373 0.015543232 -8.1599558 0 1131000 -8.1599559 -8.1599559 0.00918341 0.00091565953 0.012121521 0.014513049 -8.1599559 0 1131100 -8.1599559 -8.1599559 0.0005539656 0.00056446342 0.00051209359 0.00058533979 -8.1599559 0 1131149 -8.1599559 -8.1599559 0.00041307119 0.00036173743 0.00037537437 0.00050210178 -8.1599559 0 Loop time of 7.25231 on 1 procs for 429 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 = -8.15967401162 -8.15995586017 -8.15995586017 Force two-norm initial, final = 0.0636161 1.96254e-06 Force max component initial, final = 0.0619998 1.35212e-06 Final line search alpha, max atom move = 1 1.35212e-06 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7433 | 6.7433 | 6.7433 | 0.0 | 92.98 Neigh | 0.024558 | 0.024558 | 0.024558 | 0.0 | 0.34 Comm | 0.15243 | 0.15243 | 0.15243 | 0.0 | 2.10 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.01 Other | | 0.331 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1131149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131149 -8.1569967 -8.1569967 5.9273693 -1.7112194 1.0485289 18.444798 -8.1569967 0 1131200 -8.1571753 -8.1571753 1.6136887 0.82803212 2.2292963 1.7837376 -8.1571753 0 1131300 -8.1571805 -8.1571805 0.050644704 0.093901968 0.089468836 -0.031436692 -8.1571805 0 1131400 -8.1571806 -8.1571806 0.00048101915 0.0050962294 -0.00030534519 -0.0033478267 -8.1571806 0 1131500 -8.1571806 -8.1571806 7.5948189e-05 6.2656967e-05 6.177182e-05 0.00010341578 -8.1571806 0 1131502 -8.1571806 -8.1571806 -5.5899762e-05 -9.1721735e-06 -9.2098654e-06 -0.00014931725 -8.1571806 0 Loop time of 5.94307 on 1 procs for 353 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 = -8.15699669967 -8.15718056895 -8.15718056895 Force two-norm initial, final = 0.0510079 5.31916e-07 Force max component initial, final = 0.0496888 4.02248e-07 Final line search alpha, max atom move = 0.5 2.01124e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3845 | 5.3845 | 5.3845 | 0.0 | 90.60 Neigh | 0.066786 | 0.066786 | 0.066786 | 0.0 | 1.12 Comm | 0.17462 | 0.17462 | 0.17462 | 0.0 | 2.94 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.01 Other | | 0.3162 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1131502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131502 -8.1549767 -8.1549767 4.4888109 -1.3235711 0.80039124 13.989613 -8.1549767 0 1131600 -8.1550834 -8.1550834 -0.1809846 -0.70302484 0.20073766 -0.040666631 -8.1550834 0 1131700 -8.1550838 -8.1550838 0.010227154 0.11776927 -0.038316513 -0.048771294 -8.1550838 0 1131800 -8.1550839 -8.1550839 -0.02792797 -0.040205357 0.0077773621 -0.051355915 -8.1550839 0 1131900 -8.155084 -8.155084 0.0089492925 -0.018791189 -0.0035905674 0.049229634 -8.155084 0 1132000 -8.155084 -8.155084 -0.0003435653 -0.0002578444 -0.00039602456 -0.00037682693 -8.155084 0 1132100 -8.155084 -8.155084 9.0562361e-06 0.00015827237 -5.6062264e-05 -7.5041394e-05 -8.155084 0 1132200 -8.155084 -8.155084 5.8857718e-06 1.0024014e-05 -3.5347786e-06 1.116808e-05 -8.155084 0 1132218 -8.155084 -8.155084 -2.6857977e-09 -1.9142228e-08 -6.754139e-09 1.7838974e-08 -8.155084 0 Loop time of 12.103 on 1 procs for 716 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15497674914 -8.1550839612 -8.1550839612 Force two-norm initial, final = 0.0386927 1.535e-09 Force max component initial, final = 0.0376982 3.53918e-10 Final line search alpha, max atom move = 0.5 1.76959e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.445 | 11.445 | 11.445 | 0.0 | 94.57 Neigh | 0.042137 | 0.042137 | 0.042137 | 0.0 | 0.35 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 1.32 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 0.01 Other | | 0.4535 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1132218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132218 -8.1535965 -8.1535965 3.0943622 -0.89420234 0.56198323 9.6153057 -8.1535965 0 1132300 -8.1536468 -8.1536468 0.1706143 -0.079880889 0.61932951 -0.027605723 -8.1536468 0 1132400 -8.1536476 -8.1536476 -0.002902904 0.085711895 0.041605531 -0.13602614 -8.1536476 0 1132500 -8.1536478 -8.1536478 -0.043311913 0.037284128 -0.12026248 -0.046957392 -8.1536478 0 1132600 -8.1536478 -8.1536478 -0.0040812614 -0.0092433371 -0.012745646 0.0097451988 -8.1536478 0 1132700 -8.1536478 -8.1536478 -0.0045109929 -0.0061990721 -0.0067167042 -0.0006172024 -8.1536478 0 1132800 -8.1536478 -8.1536478 -0.0034787775 -0.0035261406 -0.0030090602 -0.0039011316 -8.1536478 0 1132900 -8.1536478 -8.1536478 -0.0012678938 -0.00066065986 -0.00026942454 -0.002873597 -8.1536478 0 1132936 -8.1536478 -8.1536478 0.00099035283 0.0014085278 0.00059747326 0.00096505741 -8.1536478 0 Loop time of 12.0927 on 1 procs for 718 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 = -8.15359645149 -8.15364780145 -8.15364780145 Force two-norm initial, final = 0.02659 5.36318e-06 Force max component initial, final = 0.0259167 3.79716e-06 Final line search alpha, max atom move = 1 3.79716e-06 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 94.61 Neigh | 0.042106 | 0.042106 | 0.042106 | 0.0 | 0.35 Comm | 0.18049 | 0.18049 | 0.18049 | 0.0 | 1.49 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.19 Other | | 0.4067 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1132936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132936 -8.1528383 -8.1528383 1.6574594 -0.55708236 0.28679313 5.2426675 -8.1528383 0 1133000 -8.1528527 -8.1528527 0.10320717 0.043834713 0.19264485 0.073141944 -8.1528527 0 1133100 -8.1528537 -8.1528537 0.017748196 -0.01851728 0.090054009 -0.018292141 -8.1528537 0 1133200 -8.1528539 -8.1528539 0.0070097726 -0.02189855 0.036394741 0.0065331276 -8.1528539 0 1133300 -8.152854 -8.152854 0.037264772 0.021439432 0.0088340108 0.081520873 -8.152854 0 1133400 -8.152854 -8.152854 0.0018326526 0.0012803085 0.0023843887 0.0018332607 -8.152854 0 1133500 -8.152854 -8.152854 0.00065481801 0.0038539719 0.00063487582 -0.0025243937 -8.152854 0 1133600 -8.152854 -8.152854 -1.9907584e-06 -2.3315706e-06 3.1558267e-06 -6.7965313e-06 -8.152854 0 1133641 -8.152854 -8.152854 -3.1308079e-09 -3.5975555e-09 -1.4265824e-08 8.4709563e-09 -8.152854 0 Loop time of 11.8204 on 1 procs for 705 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 = -8.15283832065 -8.15285402279 -8.15285402279 Force two-norm initial, final = 0.0145179 3.66022e-09 Force max component initial, final = 0.0141332 8.24183e-10 Final line search alpha, max atom move = 1 8.24183e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.188 | 11.188 | 11.188 | 0.0 | 94.65 Neigh | 0.023976 | 0.023976 | 0.023976 | 0.0 | 0.20 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 1.02 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 0.4859 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1133641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133641 -8.1526871 -8.1526871 0.26731109 -0.21339224 0.054836038 0.96048947 -8.1526871 0 1133700 -8.1526877 -8.1526877 -0.062886118 -0.033765843 -0.023822775 -0.13106973 -8.1526877 0 1133800 -8.1526878 -8.1526878 0.0055845984 0.010387736 0.011705165 -0.0053391056 -8.1526878 0 1133900 -8.1526878 -8.1526878 0.0020109004 0.00028601727 0.0028798814 0.0028668025 -8.1526878 0 1133964 -8.1526878 -8.1526878 -8.6516065e-05 0.00024173644 -0.0002118211 -0.00028946354 -8.1526878 0 Loop time of 5.46362 on 1 procs for 323 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 = -8.15268713851 -8.15268776061 -8.15268776061 Force two-norm initial, final = 0.00272051 1.43603e-06 Force max component initial, final = 0.00258953 7.80407e-07 Final line search alpha, max atom move = 1 7.80407e-07 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2342 | 5.2342 | 5.2342 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073643 | 0.073643 | 0.073643 | 0.0 | 1.35 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.01 Other | | 0.155 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1133964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133964 -8.1531407 -8.1531407 -0.99028416 0.22598076 -0.15235869 -3.0444745 -8.1531407 0 1134000 -8.1531457 -8.1531457 0.075476289 0.16183373 -0.022270953 0.086866094 -8.1531457 0 1134100 -8.1531459 -8.1531459 0.010911673 0.017769893 -0.0024420804 0.017407208 -8.1531459 0 1134200 -8.1531459 -8.1531459 0.0056354198 0.012423882 0.0029531397 0.0015292378 -8.1531459 0 1134300 -8.1531459 -8.1531459 0.0001226805 0.00027744144 1.0573362e-05 8.0026712e-05 -8.1531459 0 1134323 -8.1531459 -8.1531459 -1.0287346e-07 6.784528e-07 -1.9908659e-06 1.0037928e-06 -8.1531459 0 Loop time of 6.10731 on 1 procs for 359 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15314071808 -8.15314594935 -8.15314594935 Force two-norm initial, final = 0.00839373 5.69876e-08 Force max component initial, final = 0.00820818 9.93812e-09 Final line search alpha, max atom move = 0.5 4.96906e-09 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5558 | 5.5558 | 5.5558 | 0.0 | 90.97 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.36 Comm | 0.096255 | 0.096255 | 0.096255 | 0.0 | 1.58 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.017111 | 0.017111 | 0.017111 | 0.0 | 0.28 Other | | 0.4162 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1134323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134323 -8.1542079 -8.1542079 -2.2483065 0.59779478 -0.37800616 -6.9647081 -8.1542079 0 1134400 -8.1542365 -8.1542365 0.01688964 0.054892398 -0.0047234856 0.00050000847 -8.1542365 0 1134500 -8.1542366 -8.1542366 -0.010402513 -0.036066863 -0.036051532 0.040910855 -8.1542366 0 1134600 -8.1542366 -8.1542366 0.00017227613 0.00018999553 0.00025104203 7.5790842e-05 -8.1542366 0 1134684 -8.1542366 -8.1542366 -3.5374232e-06 -3.1952341e-06 -3.6561032e-06 -3.7609321e-06 -8.1542366 0 Loop time of 6.0939 on 1 procs for 361 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 = -8.15420793537 -8.15423659515 -8.15423659515 Force two-norm initial, final = 0.0192384 6.48441e-08 Force max component initial, final = 0.0187765 1.44607e-08 Final line search alpha, max atom move = 0.5 7.23033e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6671 | 5.6671 | 5.6671 | 0.0 | 93.00 Neigh | 0.024778 | 0.024778 | 0.024778 | 0.0 | 0.41 Comm | 0.05588 | 0.05588 | 0.05588 | 0.0 | 0.92 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.3452 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1134684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134684 -8.155907 -8.155907 -3.4795187 0.94848174 -0.5964485 -10.790589 -8.155907 0 1134700 -8.1559666 -8.1559666 -3.2819046 -3.1723588 -5.6811182 -0.99223691 -8.1559666 0 1134800 -8.1559775 -8.1559775 -0.007333247 0.014756743 0.024467376 -0.06122386 -8.1559775 0 1134900 -8.1559777 -8.1559777 0.03101259 -0.051255518 0.069050527 0.07524276 -8.1559777 0 1135000 -8.1559777 -8.1559777 -1.9877749e-05 0.00074381297 -0.001543355 0.00073990874 -8.1559777 0 1135051 -8.1559777 -8.1559777 1.209581e-05 3.1195025e-06 2.3465706e-05 9.7022228e-06 -8.1559777 0 Loop time of 6.24687 on 1 procs for 367 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1559070448 -8.15597765938 -8.15597765938 Force two-norm initial, final = 0.0298195 1.6163e-07 Force max component initial, final = 0.0290871 6.32428e-08 Final line search alpha, max atom move = 0.5 3.16214e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8399 | 5.8399 | 5.8399 | 0.0 | 93.49 Neigh | 0.026596 | 0.026596 | 0.026596 | 0.0 | 0.43 Comm | 0.092983 | 0.092983 | 0.092983 | 0.0 | 1.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.01 Other | | 0.2865 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1135051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135051 -8.1582578 -8.1582578 -4.6730635 1.2823377 -0.7964409 -14.505087 -8.1582578 0 1135100 -8.1583795 -8.1583795 -0.64240437 -0.78911775 -0.68002429 -0.45807105 -8.1583795 0 1135200 -8.1583848 -8.1583848 -0.4239568 -0.4084805 -0.54599809 -0.3173918 -8.1583848 0 1135300 -8.1583869 -8.1583869 0.054227385 0.21204253 0.13252543 -0.1818858 -8.1583869 0 1135400 -8.1583876 -8.1583876 0.20551847 0.19844838 0.27745339 0.14065363 -8.1583876 0 1135500 -8.1583883 -8.1583883 0.01039259 -0.0098655671 0.0073761371 0.033667198 -8.1583883 0 1135600 -8.1583883 -8.1583883 0.0069955933 0.014625353 -0.021515434 0.02787686 -8.1583883 0 1135700 -8.1583884 -8.1583884 0.0027851767 0.013258144 0.00033837153 -0.0052409854 -8.1583884 0 1135800 -8.1583884 -8.1583884 -0.00018837094 0.00014967337 -9.5538367e-05 -0.00061924783 -8.1583884 0 1135900 -8.1583884 -8.1583884 -0.00013815495 -0.00060882839 -0.0002552529 0.00044961643 -8.1583884 0 1136000 -8.1583884 -8.1583884 0.00014584668 0.00017406594 0.0001402175 0.00012325659 -8.1583884 0 1136100 -8.1583884 -8.1583884 -3.4557735e-05 -1.8979116e-05 -1.8237599e-05 -6.645649e-05 -8.1583884 0 1136108 -8.1583884 -8.1583884 -1.7435707e-10 2.5818202e-07 -2.3706756e-07 -2.1637532e-08 -8.1583884 0 Loop time of 17.8364 on 1 procs for 1057 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15825784831 -8.15838835062 -8.15838835062 Force two-norm initial, final = 0.0400892 8.5506e-09 Force max component initial, final = 0.0390923 1.84761e-09 Final line search alpha, max atom move = 0.5 9.23805e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.921 | 16.921 | 16.921 | 0.0 | 94.87 Neigh | 0.093383 | 0.093383 | 0.093383 | 0.0 | 0.52 Comm | 0.28824 | 0.28824 | 0.28824 | 0.0 | 1.62 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 0.01 Other | | 0.5313 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1136108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136108 -8.1612782 -8.1612782 -5.8379872 1.5531261 -0.99109989 -18.075988 -8.1612782 0 1136200 -8.1614846 -8.1614846 -0.012738428 0.035210119 -0.032125928 -0.041299476 -8.1614846 0 1136300 -8.1614852 -8.1614852 0.00057703477 -0.0178802 0.020248864 -0.00063755918 -8.1614852 0 1136400 -8.1614853 -8.1614853 0.00093260992 0.0053935442 -0.0020324175 -0.00056329696 -8.1614853 0 1136500 -8.1614853 -8.1614853 -0.00053362664 -0.0051738265 0.0051132741 -0.0015403275 -8.1614853 0 1136600 -8.1614853 -8.1614853 -3.330681e-06 -2.0723996e-05 -6.729571e-06 1.7461524e-05 -8.1614853 0 1136666 -8.1614853 -8.1614853 -3.0264383e-06 -5.928925e-06 -3.5923805e-06 4.4199059e-07 -8.1614853 0 Loop time of 9.43167 on 1 procs for 558 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 = -8.16127821638 -8.16148526496 -8.16148526496 Force two-norm initial, final = 0.0499508 1.97962e-08 Force max component initial, final = 0.0487032 1.59688e-08 Final line search alpha, max atom move = 1 1.59688e-08 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.84 | 8.84 | 8.84 | 0.0 | 93.73 Neigh | 0.03122 | 0.03122 | 0.03122 | 0.0 | 0.33 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 1.11 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.01 Other | | 0.4544 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1136666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136666 -8.1649724 -8.1649724 -6.9884745 1.6511833 -1.187262 -21.429345 -8.1649724 0 1136700 -8.1652437 -8.1652437 0.33966418 0.35467773 0.32767867 0.33663613 -8.1652437 0 1136800 -8.1652691 -8.1652691 0.092696722 0.12390024 0.27900574 -0.12481581 -8.1652691 0 1136900 -8.1652694 -8.1652694 0.019819198 0.093938249 0.14926669 -0.18374734 -8.1652694 0 1137000 -8.1652695 -8.1652695 0.0034782842 0.072106977 0.019397568 -0.081069692 -8.1652695 0 1137100 -8.1652695 -8.1652695 0.0036772967 0.0037946576 0.010806292 -0.0035690591 -8.1652695 0 1137200 -8.1652695 -8.1652695 -0.0010548571 -0.0013964527 0.00029555367 -0.0020636722 -8.1652695 0 1137300 -8.1652695 -8.1652695 2.3136228e-06 -3.227332e-06 -5.7218683e-05 6.7386883e-05 -8.1652695 0 1137372 -8.1652695 -8.1652695 -2.3533469e-09 2.685075e-07 9.3342552e-09 -2.849018e-07 -8.1652695 0 Loop time of 11.976 on 1 procs for 706 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16497242246 -8.16526951306 -8.16526951306 Force two-norm initial, final = 0.0591813 2.47792e-08 Force max component initial, final = 0.0577193 5.50529e-09 Final line search alpha, max atom move = 0.5 2.75264e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.276 | 11.276 | 11.276 | 0.0 | 94.16 Neigh | 0.032682 | 0.032682 | 0.032682 | 0.0 | 0.27 Comm | 0.16241 | 0.16241 | 0.16241 | 0.0 | 1.36 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.5029 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1137372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137372 -8.1693137 -8.1693137 -7.9939058 1.7102492 -1.3422194 -24.349747 -8.1693137 0 1137400 -8.169671 -8.169671 -0.70799292 -1.2460567 1.0789432 -1.9568653 -8.169671 0 1137500 -8.1697044 -8.1697044 -0.23031805 -0.12222523 -0.77046429 0.20173538 -8.1697044 0 1137600 -8.169705 -8.169705 -0.042775768 0.02260867 -0.041517404 -0.10941857 -8.169705 0 1137700 -8.1697052 -8.1697052 0.037903979 0.031615866 0.051952331 0.03014374 -8.1697052 0 1137800 -8.1697052 -8.1697052 0.0042910082 0.0076360831 0.00095540207 0.0042815395 -8.1697052 0 1137900 -8.1697052 -8.1697052 0.002330368 -0.00054790597 0.0054240771 0.0021149328 -8.1697052 0 1138000 -8.1697052 -8.1697052 0.00060980613 -4.4546797e-05 0.0013007507 0.00057321451 -8.1697052 0 1138076 -8.1697052 -8.1697052 -8.8998067e-06 -3.2527239e-05 2.0539651e-05 -1.4711832e-05 -8.1697052 0 Loop time of 11.9653 on 1 procs for 704 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16931371933 -8.16970520093 -8.16970520093 Force two-norm initial, final = 0.0672172 3.51405e-07 Force max component initial, final = 0.0655597 1.0315e-07 Final line search alpha, max atom move = 0.5 5.1575e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.163 | 11.163 | 11.163 | 0.0 | 93.29 Neigh | 0.053383 | 0.053383 | 0.053383 | 0.0 | 0.45 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.98 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.18 Other | | 0.609 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 18 Dangerous builds = 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 : 1138076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138076 -8.1742135 -8.1742135 -8.7839487 1.6447239 -1.4458584 -26.550712 -8.1742135 0 1138100 -8.1746401 -8.1746401 0.51461789 0.9296854 0.1616359 0.45253236 -8.1746401 0 1138200 -8.1746773 -8.1746773 -0.25752198 -0.32204956 -0.42893681 -0.021579573 -8.1746773 0 1138300 -8.1746786 -8.1746786 -0.12687005 -0.33035524 0.047464618 -0.097719524 -8.1746786 0 1138400 -8.1746807 -8.1746807 -0.15930685 -0.094296763 -0.38341575 -0.00020802148 -8.1746807 0 1138500 -8.174686 -8.174686 -0.17997699 -0.55422931 -0.13067292 0.14497124 -8.174686 0 1138600 -8.1746869 -8.1746869 0.10090125 0.028378829 0.10320726 0.17111768 -8.1746869 0 1138700 -8.1746872 -8.1746872 0.11823725 0.084751146 0.16036761 0.10959298 -8.1746872 0 1138800 -8.1746876 -8.1746876 0.020154462 -0.040074223 -0.037468622 0.13800623 -8.1746876 0 1138900 -8.1746876 -8.1746876 -0.017226075 -0.023051834 -0.02508265 -0.0035437423 -8.1746876 0 1139000 -8.1746876 -8.1746876 -0.0010507109 -0.00033622138 -0.00037087945 -0.0024450318 -8.1746876 0 1139092 -8.1746876 -8.1746876 -8.6790093e-06 7.8702759e-05 6.6261551e-05 -0.00017100134 -8.1746876 0 Loop time of 17.2657 on 1 procs for 1016 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 = -8.1742134777 -8.17468759257 -8.17468759257 Force two-norm initial, final = 0.0732559 6.1004e-07 Force max component initial, final = 0.0714543 4.60222e-07 Final line search alpha, max atom move = 1 4.60222e-07 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.152 | 16.152 | 16.152 | 0.0 | 93.55 Neigh | 0.07571 | 0.07571 | 0.07571 | 0.0 | 0.44 Comm | 0.26219 | 0.26219 | 0.26219 | 0.0 | 1.52 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.13 Other | | 0.753 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1139092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139092 -8.1794706 -8.1794706 -9.2288128 1.3825907 -1.485325 -27.583704 -8.1794706 0 1139100 -8.179866 -8.179866 -10.182582 1.7358172 -13.848098 -18.435467 -8.179866 0 1139200 -8.1799877 -8.1799877 0.47352886 0.30339984 1.1657494 -0.048562644 -8.1799877 0 1139300 -8.1799886 -8.1799886 0.0052928885 -0.092944121 -0.054086649 0.16290944 -8.1799886 0 1139400 -8.1799888 -8.1799888 -0.0071009084 0.041007664 -0.07760115 0.01529076 -8.1799888 0 1139500 -8.1799888 -8.1799888 -0.0094594275 0.0013335922 -0.011772183 -0.017939691 -8.1799888 0 1139600 -8.1799888 -8.1799888 0.0044552216 0.0056775899 -0.01299739 0.020685464 -8.1799888 0 1139700 -8.1799888 -8.1799888 0.0023320637 0.012905769 0.0049725157 -0.010882094 -8.1799888 0 1139800 -8.1799888 -8.1799888 0.00080616903 0.0012749882 0.00022137347 0.00092214545 -8.1799888 0 1139900 -8.1799888 -8.1799888 -8.9254857e-05 -7.6992256e-05 -0.00018045499 -1.0317325e-05 -8.1799888 0 1139916 -8.1799888 -8.1799888 -1.0855027e-05 -1.7045302e-05 1.1314378e-05 -2.6834159e-05 -8.1799888 0 Loop time of 14.0531 on 1 procs for 824 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 = -8.17947058141 -8.17998884599 -8.17998884599 Force two-norm initial, final = 0.0760546 1.48552e-07 Force max component initial, final = 0.0741993 7.21869e-08 Final line search alpha, max atom move = 1 7.21869e-08 Iterations, force evaluations = 824 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 93.03 Neigh | 0.17289 | 0.17289 | 0.17289 | 0.0 | 1.23 Comm | 0.15697 | 0.15697 | 0.15697 | 0.0 | 1.12 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 0.01 Other | | 0.6473 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1139916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139916 -8.1846995 -8.1846995 -8.9886846 0.88715226 -1.331339 -26.521867 -8.1846995 0 1140000 -8.1851779 -8.1851779 0.61058972 0.79007377 0.77644541 0.26524997 -8.1851779 0 1140100 -8.1851821 -8.1851821 -0.15469661 -0.29145908 -0.2870065 0.11437576 -8.1851821 0 1140200 -8.1851827 -8.1851827 0.0033835096 0.055880577 0.055450479 -0.10118053 -8.1851827 0 1140300 -8.1851828 -8.1851828 0.071348453 -0.034016935 0.060177513 0.18788478 -8.1851828 0 1140400 -8.1851828 -8.1851828 -0.00069762533 -0.002143592 -0.0011892756 0.0012399916 -8.1851828 0 1140500 -8.1851828 -8.1851828 -0.00012722403 -0.00011219697 -0.00018132184 -8.8153261e-05 -8.1851828 0 1140600 -8.1851828 -8.1851828 -5.7435326e-06 -2.2833573e-06 -6.1336325e-06 -8.8136081e-06 -8.1851828 0 1140700 -8.1851828 -8.1851828 1.0694579e-06 -5.0944381e-07 8.2192219e-07 2.8958953e-06 -8.1851828 0 1140784 -8.1851828 -8.1851828 1.2387307e-06 1.5830649e-06 1.5237386e-06 6.0938871e-07 -8.1851828 0 Loop time of 14.8184 on 1 procs for 868 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 = -8.18469945168 -8.18518284037 -8.18518284037 Force two-norm initial, final = 0.0730737 6.1572e-09 Force max component initial, final = 0.0713088 4.2539e-09 Final line search alpha, max atom move = 1 4.2539e-09 Iterations, force evaluations = 868 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.836 | 13.836 | 13.836 | 0.0 | 93.37 Neigh | 0.13062 | 0.13062 | 0.13062 | 0.0 | 0.88 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.88 Output | 0.018799 | 0.018799 | 0.018799 | 0.0 | 0.13 Modify | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.26 Other | | 0.6635 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140784 -8.1892606 -8.1892606 -7.7274911 0.13322675 -0.86700216 -22.448698 -8.1892606 0 1140800 -8.1895541 -8.1895541 -1.4185378 -1.5892097 -0.74781681 -1.9185871 -8.1895541 0 1140900 -8.1896051 -8.1896051 -0.35708474 -0.58899285 0.099179207 -0.58144059 -8.1896051 0 1141000 -8.1896061 -8.1896061 0.024492205 0.20400339 -0.047375299 -0.083151479 -8.1896061 0 1141100 -8.1896062 -8.1896062 0.04730454 0.085665823 0.030718121 0.025529676 -8.1896062 0 1141200 -8.1896062 -8.1896062 -0.0082363125 -0.0092478339 -0.010531282 -0.0049298219 -8.1896062 0 1141300 -8.1896062 -8.1896062 0.00020510793 0.0045511799 0.0023656967 -0.0063015528 -8.1896062 0 1141400 -8.1896063 -8.1896063 0.0075456749 0.0080920358 0.0060068882 0.0085381009 -8.1896063 0 1141500 -8.1896063 -8.1896063 -7.7035205e-05 -0.0023624676 -0.0069776577 0.0091090198 -8.1896063 0 1141600 -8.1896063 -8.1896063 0.0017083351 0.0017285194 0.0029670478 0.00042943819 -8.1896063 0 1141700 -8.1896063 -8.1896063 -1.4516804e-06 3.6035049e-06 4.8471034e-07 -8.4432564e-06 -8.1896063 0 1141756 -8.1896063 -8.1896063 -2.8928284e-06 -3.7855453e-06 -3.6838717e-06 -1.2090682e-06 -8.1896063 0 Loop time of 16.5013 on 1 procs for 972 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 = -8.18926055616 -8.18960625323 -8.18960625323 Force two-norm initial, final = 0.0618004 1.46206e-08 Force max component initial, final = 0.0603305 1.01687e-08 Final line search alpha, max atom move = 1 1.01687e-08 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.428 | 15.428 | 15.428 | 0.0 | 93.50 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 0.21 Comm | 0.3457 | 0.3457 | 0.3457 | 0.0 | 2.09 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.042932 | 0.042932 | 0.042932 | 0.0 | 0.26 Other | | 0.6495 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1141756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141756 -8.192319 -8.192319 -5.0972342 -0.64090764 -0.01997704 -14.630818 -8.192319 0 1141800 -8.1924593 -8.1924593 -0.021806972 0.01000642 0.0889106 -0.16433794 -8.1924593 0 1141900 -8.1924631 -8.1924631 -0.018153338 -0.0020706658 -0.04257523 -0.0098141189 -8.1924631 0 1142000 -8.1924632 -8.1924632 -0.0066676386 -0.016016127 0.0070900507 -0.01107684 -8.1924632 0 1142100 -8.1924632 -8.1924632 0.0024119786 0.00059059568 0.002902208 0.0037431321 -8.1924632 0 1142170 -8.1924632 -8.1924632 4.2321717e-05 -4.1867139e-06 -6.9945338e-05 0.0002010972 -8.1924632 0 Loop time of 7.07499 on 1 procs for 414 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 = -8.19231904473 -8.1924631609 -8.1924631609 Force two-norm initial, final = 0.0402951 7.55917e-07 Force max component initial, final = 0.0393057 5.40277e-07 Final line search alpha, max atom move = 1 5.40277e-07 Iterations, force evaluations = 414 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5872 | 6.5872 | 6.5872 | 0.0 | 93.11 Neigh | 0.027713 | 0.027713 | 0.027713 | 0.0 | 0.39 Comm | 0.094496 | 0.094496 | 0.094496 | 0.0 | 1.34 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.01718 | 0.01718 | 0.01718 | 0.0 | 0.24 Other | | 0.3483 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1142170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142170 -8.1931291 -8.1931291 -1.2664839 -1.4423553 1.1268312 -3.4839276 -8.1931291 0 1142200 -8.1931364 -8.1931364 -0.10256039 -0.19923641 -0.0033536801 -0.10509108 -8.1931364 0 1142300 -8.1931372 -8.1931372 0.020500203 0.07440861 -0.013450862 0.00054285985 -8.1931372 0 1142400 -8.1931372 -8.1931372 -0.0029949465 0.0062216154 -0.013018668 -0.0021877864 -8.1931372 0 1142500 -8.1931372 -8.1931372 -0.0011558015 -0.0016424594 -0.00053898233 -0.0012859628 -8.1931372 0 1142600 -8.1931372 -8.1931372 0.0010833917 0.001269164 -0.0010232761 0.0030042871 -8.1931372 0 1142619 -8.1931372 -8.1931372 7.0598519e-05 0.00055156431 0.00018466933 -0.00052443808 -8.1931372 0 Loop time of 7.59921 on 1 procs for 449 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 = -8.1931291238 -8.19313717889 -8.19313717889 Force two-norm initial, final = 0.0107798 2.18603e-06 Force max component initial, final = 0.00935746 1.4814e-06 Final line search alpha, max atom move = 1 1.4814e-06 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0937 | 7.0937 | 7.0937 | 0.0 | 93.35 Neigh | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.02 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 1.79 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.017246 | 0.017246 | 0.017246 | 0.0 | 0.23 Other | | 0.351 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1142619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142619 -8.1915067 -8.1915067 2.9914583 -2.1414748 2.3162203 8.7996296 -8.1915067 0 1142700 -8.1915532 -8.1915532 0.038308641 0.11493296 0.035162937 -0.03516997 -8.1915532 0 1142800 -8.1915538 -8.1915538 0.0087458784 0.018630174 0.098018296 -0.090410834 -8.1915538 0 1142900 -8.1915541 -8.1915541 -0.12657396 -0.13028177 -0.061093034 -0.18834706 -8.1915541 0 1143000 -8.1915544 -8.1915544 -0.016995908 -0.012725791 -0.17594149 0.13767956 -8.1915544 0 1143100 -8.1915544 -8.1915544 -0.00028163922 0.00038309148 -0.0019669831 0.00073897394 -8.1915544 0 1143172 -8.1915544 -8.1915544 -3.2390221e-05 -0.00012073167 0.00031536799 -0.00029180699 -8.1915544 0 Loop time of 9.39472 on 1 procs for 553 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 = -8.19150674315 -8.1915544194 -8.1915544194 Force two-norm initial, final = 0.0256446 1.33213e-06 Force max component initial, final = 0.0236336 8.47045e-07 Final line search alpha, max atom move = 1 8.47045e-07 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8289 | 8.8289 | 8.8289 | 0.0 | 93.98 Neigh | 0.040814 | 0.040814 | 0.040814 | 0.0 | 0.43 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 1.07 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.23 Other | | 0.4028 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1143172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143172 -8.1880194 -8.1880194 6.4447175 -2.8487381 3.2035202 18.97937 -8.1880194 0 1143200 -8.188216 -8.188216 2.4347857 5.9871514 -0.2838175 1.601023 -8.188216 0 1143300 -8.1882302 -8.1882302 -0.21804859 -0.08315692 -0.49928577 -0.071703086 -8.1882302 0 1143400 -8.1882308 -8.1882308 -0.012468437 -0.079824102 0.099120436 -0.056701644 -8.1882308 0 1143500 -8.1882309 -8.1882309 0.015773414 0.025867237 0.0019796278 0.019473377 -8.1882309 0 1143600 -8.1882309 -8.1882309 -0.018278646 -0.01696073 -0.030017854 -0.0078573537 -8.1882309 0 1143700 -8.1882309 -8.1882309 -5.2630768e-05 -0.000258917 9.8531551e-06 9.1171537e-05 -8.1882309 0 1143701 -8.1882309 -8.1882309 0.00086249512 0.0010574528 0.00053077638 0.00099925621 -8.1882309 0 Loop time of 8.99558 on 1 procs for 529 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 = -8.18801938953 -8.188230923 -8.188230923 Force two-norm initial, final = 0.0534767 4.30973e-06 Force max component initial, final = 0.0509801 2.84158e-06 Final line search alpha, max atom move = 1 2.84158e-06 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3434 | 8.3434 | 8.3434 | 0.0 | 92.75 Neigh | 0.044906 | 0.044906 | 0.044906 | 0.0 | 0.50 Comm | 0.16286 | 0.16286 | 0.16286 | 0.0 | 1.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.01 Other | | 0.443 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143701 -8.1835845 -8.1835845 8.5948451 -3.1537822 3.6198834 25.318434 -8.1835845 0 1143800 -8.1839419 -8.1839419 1.8319526 1.8465408 1.5362042 2.1131127 -8.1839419 0 1143900 -8.1839454 -8.1839454 0.025509184 -0.032704917 0.088347765 0.020884703 -8.1839454 0 1144000 -8.1839455 -8.1839455 -0.00028415722 0.031661902 -0.035487737 0.0029733635 -8.1839455 0 1144100 -8.1839455 -8.1839455 0.00052321326 0.0027169166 0.012593988 -0.013741264 -8.1839455 0 1144200 -8.1839455 -8.1839455 0.013519672 0.010515154 0.016582267 0.013461597 -8.1839455 0 1144300 -8.1839455 -8.1839455 -0.0099526554 -0.012951235 -0.021808131 0.0049013993 -8.1839455 0 1144400 -8.1839455 -8.1839455 -0.0004681634 0.0031727997 -0.00058525005 -0.0039920399 -8.1839455 0 1144500 -8.1839455 -8.1839455 -7.6265052e-06 2.8892308e-05 -0.00095275107 0.00090097924 -8.1839455 0 1144512 -8.1839455 -8.1839455 4.9077884e-05 0.00011097777 0.0001421468 -0.00010589091 -8.1839455 0 Loop time of 13.7415 on 1 procs for 811 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 = -8.18358449216 -8.18394554282 -8.18394554282 Force two-norm initial, final = 0.0708386 1.01413e-06 Force max component initial, final = 0.0680252 3.82021e-07 Final line search alpha, max atom move = 1 3.82021e-07 Iterations, force evaluations = 811 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.926 | 12.926 | 12.926 | 0.0 | 94.07 Neigh | 0.074875 | 0.074875 | 0.074875 | 0.0 | 0.54 Comm | 0.21805 | 0.21805 | 0.21805 | 0.0 | 1.59 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.01814 | 0.01814 | 0.01814 | 0.0 | 0.13 Other | | 0.5038 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1144512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144512 -8.1789714 -8.1789714 9.3484868 -3.1776476 3.6046169 27.618491 -8.1789714 0 1144600 -8.1793855 -8.1793855 -0.43745376 -0.51459333 -1.0570069 0.25923894 -8.1793855 0 1144700 -8.1793886 -8.1793886 -0.061143135 -0.26578595 -0.15671935 0.23907589 -8.1793886 0 1144800 -8.1793894 -8.1793894 0.15447872 0.20304234 0.053263317 0.20713051 -8.1793894 0 1144900 -8.1793902 -8.1793902 0.093433176 0.044661884 0.14314574 0.092491899 -8.1793902 0 1145000 -8.1793902 -8.1793902 0.002821284 0.0017877485 0.0027571643 0.0039189392 -8.1793902 0 1145100 -8.1793902 -8.1793902 -0.00037879528 -0.00090307185 0.00027582348 -0.00050913746 -8.1793902 0 1145200 -8.1793902 -8.1793902 3.4818883e-05 -3.3619995e-05 8.1977551e-05 5.6099093e-05 -8.1793902 0 1145209 -8.1793902 -8.1793902 -1.5237284e-05 0.00012497782 -1.8266816e-05 -0.00015242286 -8.1793902 0 Loop time of 11.8557 on 1 procs for 697 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 = -8.17897137094 -8.17939022086 -8.17939022086 Force two-norm initial, final = 0.0770598 5.68215e-07 Force max component initial, final = 0.0742313 4.0965e-07 Final line search alpha, max atom move = 1 4.0965e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 93.65 Neigh | 0.031188 | 0.031188 | 0.031188 | 0.0 | 0.26 Comm | 0.20832 | 0.20832 | 0.20832 | 0.0 | 1.76 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.01 Other | | 0.5112 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1145209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145209 -8.1746488 -8.1746488 9.0277785 -3.0573291 3.2827963 26.857868 -8.1746488 0 1145300 -8.1750394 -8.1750394 0.03599983 0.13847862 -0.21798164 0.18750252 -8.1750394 0 1145400 -8.17504 -8.17504 0.031526197 -0.058448337 0.07829904 0.074727887 -8.17504 0 1145500 -8.1750403 -8.1750403 0.0034570804 0.036668727 -0.013905424 -0.012392062 -8.1750403 0 1145600 -8.1750403 -8.1750403 -0.0054329862 -0.017850599 0.011193839 -0.0096421985 -8.1750403 0 1145700 -8.1750403 -8.1750403 0.0002806797 0.00038711584 0.00025590055 0.00019902272 -8.1750403 0 1145717 -8.1750403 -8.1750403 -0.00030829809 -0.00026849803 -0.00020066965 -0.00045572659 -8.1750403 0 Loop time of 8.65461 on 1 procs for 508 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 = -8.17464879718 -8.17504032166 -8.17504032166 Force two-norm initial, final = 0.0748451 1.59923e-06 Force max component initial, final = 0.0722155 1.22531e-06 Final line search alpha, max atom move = 1 1.22531e-06 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9848 | 7.9848 | 7.9848 | 0.0 | 92.26 Neigh | 0.072519 | 0.072519 | 0.072519 | 0.0 | 0.84 Comm | 0.20134 | 0.20134 | 0.20134 | 0.0 | 2.33 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.01 Other | | 0.3946 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 1145717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145717 -8.1708574 -8.1708574 8.0582396 -2.8012685 2.7880853 24.187902 -8.1708574 0 1145800 -8.1711696 -8.1711696 0.073337482 0.19306009 0.35050072 -0.32354837 -8.1711696 0 1145900 -8.1711737 -8.1711737 -0.1091509 -0.15357377 -0.21769794 0.043819013 -8.1711737 0 1146000 -8.171174 -8.171174 0.1591785 0.12603551 0.17338032 0.17811966 -8.171174 0 1146100 -8.1711743 -8.1711743 0.067893762 0.077775143 0.098666832 0.027239311 -8.1711743 0 1146200 -8.1711744 -8.1711744 0.0073026257 0.0061803741 -0.0086492168 0.02437672 -8.1711744 0 1146300 -8.1711744 -8.1711744 -0.00024713346 -0.00030274192 -0.00037686251 -6.1795961e-05 -8.1711744 0 1146400 -8.1711744 -8.1711744 -1.5258786e-05 -3.4831393e-06 4.0950602e-05 -8.3243822e-05 -8.1711744 0 1146423 -8.1711744 -8.1711744 2.3692573e-09 7.0634133e-07 -1.0057064e-06 3.0647286e-07 -8.1711744 0 Loop time of 12.0229 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17085739425 -8.17117436658 -8.17117436658 Force two-norm initial, final = 0.0673597 1.11803e-07 Force max component initial, final = 0.0650623 2.80828e-08 Final line search alpha, max atom move = 0.5 1.40414e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 94.48 Neigh | 0.069652 | 0.069652 | 0.069652 | 0.0 | 0.58 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 1.40 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.01 Other | | 0.4234 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 1146423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146423 -8.1677009 -8.1677009 6.7592596 -2.4115898 2.2697083 20.41966 -8.1677009 0 1146500 -8.1679185 -8.1679185 0.41842128 0.34271533 0.90338199 0.0091665225 -8.1679185 0 1146600 -8.1679267 -8.1679267 0.072006755 -0.34338141 0.13521828 0.42418339 -8.1679267 0 1146700 -8.1679284 -8.1679284 0.043564197 0.35145732 0.051032053 -0.27179678 -8.1679284 0 1146800 -8.1679287 -8.1679287 0.00087354385 -0.013128659 0.0012983857 0.014450905 -8.1679287 0 1146900 -8.1679287 -8.1679287 0.021247805 0.046915433 0.0095374316 0.0072905501 -8.1679287 0 1147000 -8.1679287 -8.1679287 0.0028062141 -0.0028757478 0.0021950777 0.0090993125 -8.1679287 0 1147100 -8.1679287 -8.1679287 -0.0013944837 -0.003356455 0.00090085204 -0.0017278482 -8.1679287 0 1147183 -8.1679287 -8.1679287 0.00033006638 0.00013645664 0.00030491231 0.00054883019 -8.1679287 0 Loop time of 12.789 on 1 procs for 760 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16770089405 -8.16792871589 -8.16792871589 Force two-norm initial, final = 0.0568575 1.76992e-06 Force max component initial, final = 0.0549463 1.4768e-06 Final line search alpha, max atom move = 1 1.4768e-06 Iterations, force evaluations = 760 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 94.19 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 0.23 Comm | 0.20544 | 0.20544 | 0.20544 | 0.0 | 1.61 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.01 Other | | 0.5062 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1147183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147183 -8.1652118 -8.1652118 5.3058596 -1.9769189 1.7456799 16.148818 -8.1652118 0 1147200 -8.1653348 -8.1653348 -0.25388747 0.77179643 -0.52815816 -1.0053007 -8.1653348 0 1147300 -8.1653527 -8.1653527 0.0083475519 -0.40788518 0.17658741 0.25634043 -8.1653527 0 1147400 -8.165356 -8.165356 -0.21462484 -0.12508131 -0.36144827 -0.15734494 -8.165356 0 1147500 -8.1653565 -8.1653565 0.035579633 0.037604005 0.089254112 -0.020119217 -8.1653565 0 1147600 -8.1653566 -8.1653566 0.016295476 -0.0062033382 0.019455965 0.035633803 -8.1653566 0 1147700 -8.1653566 -8.1653566 0.0047254801 0.00081256864 -0.0045250416 0.017888913 -8.1653566 0 1147800 -8.1653566 -8.1653566 0.0023572576 -0.0031289851 0.0024266717 0.0077740862 -8.1653566 0 1147900 -8.1653566 -8.1653566 -5.3342187e-05 -0.0012681947 -0.00040537115 0.0015135393 -8.1653566 0 1147987 -8.1653566 -8.1653566 2.7348489e-06 6.0070799e-05 2.2962323e-05 -7.4828575e-05 -8.1653566 0 Loop time of 13.7092 on 1 procs for 804 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 = -8.16521176251 -8.1653566336 -8.1653566336 Force two-norm initial, final = 0.04498 2.76726e-07 Force max component initial, final = 0.0434679 2.01415e-07 Final line search alpha, max atom move = 1 2.01415e-07 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 93.77 Neigh | 0.028767 | 0.028767 | 0.028767 | 0.0 | 0.21 Comm | 0.21673 | 0.21673 | 0.21673 | 0.0 | 1.58 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.003098 | 0.003098 | 0.003098 | 0.0 | 0.02 Other | | 0.6057 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1147987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147987 -8.1633984 -8.1633984 3.8524329 -1.4776068 1.2402399 11.794666 -8.1633984 0 1148000 -8.163461 -8.163461 -0.10922303 -0.44258991 -0.070442248 0.18536307 -8.163461 0 1148100 -8.1634766 -8.1634766 0.057631861 -0.10176371 -0.044165003 0.31882429 -8.1634766 0 1148200 -8.1634768 -8.1634768 -0.056687435 0.018384835 -0.1042185 -0.084228645 -8.1634768 0 1148300 -8.1634768 -8.1634768 0.055373768 0.063052572 0.048705231 0.0543635 -8.1634768 0 1148400 -8.1634769 -8.1634769 -0.0017359899 0.0037450431 -0.0011159705 -0.0078370422 -8.1634769 0 1148500 -8.1634769 -8.1634769 -0.0054408067 0.0099688477 -0.0074174022 -0.018873866 -8.1634769 0 1148589 -8.1634769 -8.1634769 -0.00022418655 6.5716689e-05 -0.00040096564 -0.00033731069 -8.1634769 0 Loop time of 10.1722 on 1 procs for 602 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 = -8.16339838004 -8.16347686003 -8.16347686003 Force two-norm initial, final = 0.0328551 1.56154e-06 Force max component initial, final = 0.031756 1.07975e-06 Final line search alpha, max atom move = 1 1.07975e-06 Iterations, force evaluations = 602 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.431 | 9.431 | 9.431 | 0.0 | 92.71 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 0.21 Comm | 0.12112 | 0.12112 | 0.12112 | 0.0 | 1.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.01 Other | | 0.5975 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1148589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148589 -8.162254 -8.162254 2.4129854 -0.96655008 0.75592283 7.4495834 -8.162254 0 1148600 -8.1622793 -8.1622793 0.51298807 0.71236225 0.75867844 0.067923536 -8.1622793 0 1148700 -8.1622858 -8.1622858 0.006435767 0.0095793116 -0.00038077896 0.010108768 -8.1622858 0 1148800 -8.1622859 -8.1622859 0.0026057297 0.003158357 0.003958163 0.00070066929 -8.1622859 0 1148900 -8.1622859 -8.1622859 0.00058237079 0.00013805704 0.00085859737 0.00075045795 -8.1622859 0 1149000 -8.1622859 -8.1622859 -0.0010498622 -0.0012956452 -0.00066755131 -0.0011863901 -8.1622859 0 1149059 -8.1622859 -8.1622859 0.00031497866 0.00019667715 0.00052360033 0.00022465851 -8.1622859 0 Loop time of 7.95377 on 1 procs for 470 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 = -8.16225402034 -8.1622858766 -8.1622858766 Force two-norm initial, final = 0.0207562 1.65466e-06 Force max component initial, final = 0.0200611 1.41017e-06 Final line search alpha, max atom move = 1 1.41017e-06 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5619 | 7.5619 | 7.5619 | 0.0 | 95.07 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.33 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 1.41 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.01 Other | | 0.2524 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1149059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149059 -8.1617722 -8.1617722 1.030666 -0.41421225 0.32196691 3.1842433 -8.1617722 0 1149100 -8.1617779 -8.1617779 -0.056961928 0.092549305 0.066863617 -0.33029871 -8.1617779 0 1149200 -8.1617781 -8.1617781 -0.093593719 -0.082226033 -0.070992745 -0.12756238 -8.1617781 0 1149300 -8.1617782 -8.1617782 -0.012249892 -0.018631351 -0.019409262 0.0012909378 -8.1617782 0 1149400 -8.1617782 -8.1617782 0.00039775711 -0.0090281709 -0.0049883913 0.015209833 -8.1617782 0 1149500 -8.1617782 -8.1617782 6.7600508e-05 0.00019350423 0.00014034999 -0.00013105269 -8.1617782 0 1149600 -8.1617782 -8.1617782 0.00014542968 0.00015774045 0.00017646013 0.00010208846 -8.1617782 0 1149700 -8.1617782 -8.1617782 1.3080272e-06 1.1379288e-06 1.2073827e-06 1.5787702e-06 -8.1617782 0 1149766 -8.1617782 -8.1617782 -4.1410671e-07 -4.2123684e-07 -4.2396635e-07 -3.9711694e-07 -8.1617782 0 Loop time of 11.9632 on 1 procs for 707 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 = -8.16177220306 -8.16177815831 -8.16177815831 Force two-norm initial, final = 0.00887383 2.21807e-09 Force max component initial, final = 0.00857596 1.1419e-09 Final line search alpha, max atom move = 1 1.1419e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.212 | 11.212 | 11.212 | 0.0 | 93.72 Neigh | 0.023156 | 0.023156 | 0.023156 | 0.0 | 0.19 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 1.32 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 0.5675 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1149766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149766 -8.1619491 -8.1619491 -0.36169262 0.071474028 -0.097023475 -1.0595284 -8.1619491 0 1149800 -8.1619497 -8.1619497 0.094371256 0.10768413 0.11721179 0.058217851 -8.1619497 0 1149900 -8.1619497 -8.1619497 -0.0060406705 -0.0090105494 -0.0078408008 -0.0012706613 -8.1619497 0 1150000 -8.1619497 -8.1619497 0.0013173921 0.0019451425 0.002125863 -0.00011882935 -8.1619497 0 1150100 -8.1619497 -8.1619497 -1.1227954e-05 -2.1043729e-05 -1.833082e-05 5.6906853e-06 -8.1619497 0 1150119 -8.1619497 -8.1619497 -1.6609304e-06 -4.3562022e-06 -5.0988412e-06 4.4722523e-06 -8.1619497 0 Loop time of 5.93726 on 1 procs for 353 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16194912768 -8.16194972604 -8.16194972604 Force two-norm initial, final = 0.00292289 2.68741e-08 Force max component initial, final = 0.00285373 1.37329e-08 Final line search alpha, max atom move = 0.5 6.86647e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6085 | 5.6085 | 5.6085 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075305 | 0.075305 | 0.075305 | 0.0 | 1.27 Output | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.65 Modify | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.36 Other | | 0.1939 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1150119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150119 -8.1627822 -8.1627822 -1.7063065 0.54901114 -0.50324536 -5.1646853 -8.1627822 0 1150200 -8.1627975 -8.1627975 -0.04243595 0.020766702 -0.086248133 -0.061826419 -8.1627975 0 1150300 -8.1627977 -8.1627977 0.0072164973 0.044941637 -0.044203571 0.020911427 -8.1627977 0 1150400 -8.1627978 -8.1627978 0.0047236879 0.0011480654 0.0068756397 0.0061473586 -8.1627978 0 1150500 -8.1627978 -8.1627978 -0.007667656 -0.020093027 -0.0077096137 0.0047996724 -8.1627978 0 1150600 -8.1627978 -8.1627978 0.0003253424 0.00063500318 0.0010491417 -0.00070811773 -8.1627978 0 1150700 -8.1627978 -8.1627978 -2.0085981e-05 -0.00012403286 -0.00018951704 0.00025329196 -8.1627978 0 1150800 -8.1627978 -8.1627978 -2.5010702e-06 1.6831894e-05 -1.3144817e-06 -2.3020623e-05 -8.1627978 0 1150825 -8.1627978 -8.1627978 -1.7179116e-09 1.7741295e-07 -1.4512627e-07 -3.7440414e-08 -8.1627978 0 Loop time of 11.9013 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1627822394 -8.16279780207 -8.16279780207 Force two-norm initial, final = 0.0143315 1.13446e-08 Force max component initial, final = 0.0139103 2.36491e-09 Final line search alpha, max atom move = 0.5 1.18245e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 95.13 Neigh | 0.023124 | 0.023124 | 0.023124 | 0.0 | 0.19 Comm | 0.1852 | 0.1852 | 0.1852 | 0.0 | 1.56 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.01 Other | | 0.37 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1150825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150825 -8.1642778 -8.1642778 -2.9801029 1.0432666 -0.9021738 -9.0814014 -8.1642778 0 1150900 -8.1643236 -8.1643236 -0.015303545 0.022973977 -0.45940239 0.39051778 -8.1643236 0 1151000 -8.1643265 -8.1643265 0.10765562 -0.18511937 0.18023712 0.32784909 -8.1643265 0 1151100 -8.1643273 -8.1643273 -0.026131543 -0.0078955469 -0.13142607 0.06092699 -8.1643273 0 1151200 -8.1643275 -8.1643275 -0.016959336 -0.10626938 0.036376247 0.019015121 -8.1643275 0 1151300 -8.1643276 -8.1643276 -0.018289719 -0.027110603 -0.0082497102 -0.019508844 -8.1643276 0 1151400 -8.1643276 -8.1643276 0.0079090251 0.017646003 0.010045085 -0.0039640134 -8.1643276 0 1151500 -8.1643276 -8.1643276 0.0018627505 -0.011527856 0.013301976 0.003814131 -8.1643276 0 1151585 -8.1643276 -8.1643276 -7.3919776e-05 -0.00019425112 0.00012241928 -0.00014992749 -8.1643276 0 Loop time of 12.8751 on 1 procs for 760 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16427784774 -8.16432757167 -8.16432757167 Force two-norm initial, final = 0.0252379 9.4169e-07 Force max component initial, final = 0.0244571 5.23047e-07 Final line search alpha, max atom move = 0.5 2.61523e-07 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.307 | 12.307 | 12.307 | 0.0 | 95.59 Neigh | 0.041139 | 0.041139 | 0.041139 | 0.0 | 0.32 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.94 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.01 Other | | 0.404 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1151585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151585 -8.1664443 -8.1664443 -4.2553239 1.4353579 -1.3431626 -12.858167 -8.1664443 0 1151600 -8.1665311 -8.1665311 1.1747679 -0.17778524 3.5886116 0.11347721 -8.1665311 0 1151700 -8.1665445 -8.1665445 0.12734558 -0.10469704 0.38441756 0.10231622 -8.1665445 0 1151800 -8.1665453 -8.1665453 0.060189453 -5.7571516e-05 0.10544532 0.07518061 -8.1665453 0 1151900 -8.1665458 -8.1665458 0.029209237 -0.025382217 0.04238001 0.07062992 -8.1665458 0 1152000 -8.1665465 -8.1665465 0.026826579 0.069486352 0.001414142 0.0095792428 -8.1665465 0 1152100 -8.1665465 -8.1665465 0.0010260217 0.0018048683 0.001138696 0.00013450062 -8.1665465 0 1152200 -8.1665465 -8.1665465 -0.00036683393 -0.00096562064 0.00045946811 -0.00059434927 -8.1665465 0 1152235 -8.1665465 -8.1665465 3.363052e-05 0.00017984028 -5.3623673e-05 -2.5325042e-05 -8.1665465 0 Loop time of 10.9884 on 1 procs for 650 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 = -8.16644429681 -8.16654648724 -8.16654648724 Force two-norm initial, final = 0.0357452 6.38366e-07 Force max component initial, final = 0.0346229 4.8413e-07 Final line search alpha, max atom move = 1 4.8413e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 93.79 Neigh | 0.027375 | 0.027375 | 0.027375 | 0.0 | 0.25 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 1.46 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.01 Other | | 0.4931 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1152235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152235 -8.1692824 -8.1692824 -5.4374723 1.851542 -1.7572784 -16.406681 -8.1692824 0 1152300 -8.1694508 -8.1694508 0.022575152 -0.01707702 0.032705422 0.052097053 -8.1694508 0 1152400 -8.169452 -8.169452 -0.052850422 -0.005494481 -0.077114251 -0.075942535 -8.169452 0 1152500 -8.1694521 -8.1694521 0.00040432769 0.0054495765 -0.020287158 0.016050564 -8.1694521 0 1152600 -8.1694521 -8.1694521 7.6181655e-06 -0.0010590483 -0.001882304 0.0029642068 -8.1694521 0 1152700 -8.1694521 -8.1694521 -0.00020845555 -0.00057246615 -0.0020578275 0.002004927 -8.1694521 0 1152800 -8.1694521 -8.1694521 -3.0898071e-06 -1.2104084e-05 -1.1485116e-05 1.4319779e-05 -8.1694521 0 1152853 -8.1694521 -8.1694521 -7.0831803e-06 -5.7784333e-06 1.6459492e-06 -1.7117057e-05 -8.1694521 0 Loop time of 10.424 on 1 procs for 618 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 = -8.16928237417 -8.16945205482 -8.16945205482 Force two-norm initial, final = 0.0456302 5.05674e-08 Force max component initial, final = 0.0441679 4.60808e-08 Final line search alpha, max atom move = 1 4.60808e-08 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8742 | 9.8742 | 9.8742 | 0.0 | 94.73 Neigh | 0.0055921 | 0.0055921 | 0.0055921 | 0.0 | 0.05 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 1.22 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.01 Other | | 0.4151 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1152853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152853 -8.1727656 -8.1727656 -6.5123524 2.2122886 -2.1682411 -19.581105 -8.1727656 0 1152900 -8.1729991 -8.1729991 -0.25459037 -0.3119143 0.19863187 -0.65048869 -8.1729991 0 1153000 -8.173009 -8.173009 0.3588975 0.30560661 -0.030758261 0.80184415 -8.173009 0 1153100 -8.1730107 -8.1730107 0.063880154 0.26230448 -0.047827549 -0.022836472 -8.1730107 0 1153200 -8.1730116 -8.1730116 0.071430005 -0.050877059 0.14173858 0.12342849 -8.1730116 0 1153300 -8.1730121 -8.1730121 0.069163122 0.046463377 0.062741473 0.098284517 -8.1730121 0 1153400 -8.1730122 -8.1730122 0.0055663684 0.015676003 0.016598147 -0.015575045 -8.1730122 0 1153500 -8.1730122 -8.1730122 -0.014386824 -0.015690775 -0.0066330356 -0.020836663 -8.1730122 0 1153600 -8.1730122 -8.1730122 0.0002438274 0.00038069262 0.00084170407 -0.00049091448 -8.1730122 0 1153690 -8.1730122 -8.1730122 -0.00018894814 -0.00031259395 4.7635705e-05 -0.00030188616 -8.1730122 0 Loop time of 14.1766 on 1 procs for 837 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 = -8.17276560285 -8.17301216651 -8.17301216651 Force two-norm initial, final = 0.0544815 1.46248e-06 Force max component initial, final = 0.0526985 8.40944e-07 Final line search alpha, max atom move = 1 8.40944e-07 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.992 | 12.992 | 12.992 | 0.0 | 91.65 Neigh | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.80 Comm | 0.31936 | 0.31936 | 0.31936 | 0.0 | 2.25 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.02 Other | | 0.7476 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1153690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153690 -8.1768172 -8.1768172 -7.3907199 2.4804442 -2.5651786 -22.087425 -8.1768172 0 1153700 -8.1770697 -8.1770697 -10.265369 -11.733117 -10.897099 -8.1658901 -8.1770697 0 1153800 -8.1771365 -8.1771365 -0.17867162 -0.18739136 -0.2275864 -0.12103709 -8.1771365 0 1153900 -8.1771372 -8.1771372 -0.0022066035 0.01109205 0.0091366281 -0.026848488 -8.1771372 0 1154000 -8.1771373 -8.1771373 0.038935733 0.065535376 0.049994616 0.0012772063 -8.1771373 0 1154100 -8.1771374 -8.1771374 -0.0013363024 -1.3760459e-05 0.0022810597 -0.0062762065 -8.1771374 0 1154200 -8.1771374 -8.1771374 -2.3412937e-05 0.00011720901 -5.4660015e-05 -0.00013278781 -8.1771374 0 1154300 -8.1771374 -8.1771374 3.5614024e-05 7.4601929e-05 2.3329123e-05 8.9110196e-06 -8.1771374 0 1154360 -8.1771374 -8.1771374 -2.2298895e-07 -4.8574183e-07 -7.3975528e-07 5.5653026e-07 -8.1771374 0 Loop time of 11.3023 on 1 procs for 670 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 = -8.1768172343 -8.17713735897 -8.17713735897 Force two-norm initial, final = 0.0614915 4.46189e-09 Force max component initial, final = 0.0594234 1.98956e-09 Final line search alpha, max atom move = 1 1.98956e-09 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 91.85 Neigh | 0.19281 | 0.19281 | 0.19281 | 0.0 | 1.71 Comm | 0.24506 | 0.24506 | 0.24506 | 0.0 | 2.17 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.02 Other | | 0.4813 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1154360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154360 -8.1812611 -8.1812611 -7.9427556 2.5858892 -2.9027359 -23.51142 -8.1812611 0 1154400 -8.1816042 -8.1816042 -0.28819773 0.44984933 0.026121914 -1.3405644 -8.1816042 0 1154500 -8.1816305 -8.1816305 0.028984295 0.031678782 0.023218381 0.032055721 -8.1816305 0 1154600 -8.1816306 -8.1816306 -0.023172804 0.029327019 -0.014016011 -0.084829419 -8.1816306 0 1154700 -8.1816306 -8.1816306 0.015706795 0.014394677 0.015145051 0.017580657 -8.1816306 0 1154800 -8.1816306 -8.1816306 -0.0035851834 -0.0035893837 -0.0034143095 -0.0037518571 -8.1816306 0 1154900 -8.1816306 -8.1816306 0.00055510437 -0.0043936856 -0.0001370503 0.006196049 -8.1816306 0 1155000 -8.1816306 -8.1816306 0.003637466 0.006604611 0.00096049339 0.0033472936 -8.1816306 0 1155100 -8.1816306 -8.1816306 -0.0021025492 0.0016080748 -0.0070894863 -0.00082623605 -8.1816306 0 1155155 -8.1816306 -8.1816306 0.00010270055 0.0002260484 -4.2814865e-06 8.6334724e-05 -8.1816306 0 Loop time of 13.5042 on 1 procs for 795 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 = -8.18126113113 -8.18163061806 -8.18163061806 Force two-norm initial, final = 0.0655011 7.36743e-07 Force max component initial, final = 0.0632305 6.07613e-07 Final line search alpha, max atom move = 1 6.07613e-07 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 94.81 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.99 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 1.21 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.019006 | 0.019006 | 0.019006 | 0.0 | 0.14 Other | | 0.3846 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 23 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 : 1155155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155155 -8.1857661 -8.1857661 -7.8360134 2.6912011 -3.0689584 -23.130283 -8.1857661 0 1155200 -8.1861143 -8.1861143 -0.22731096 -0.18474966 -0.41148885 -0.08569437 -8.1861143 0 1155300 -8.1861285 -8.1861285 -0.0213628 -0.03668922 -0.061051409 0.033652229 -8.1861285 0 1155400 -8.1861286 -8.1861286 -0.019991051 -1.5534492e-06 -0.053095447 -0.0068761527 -8.1861286 0 1155500 -8.1861286 -8.1861286 -0.0011879796 0.0010750272 -0.0019402897 -0.0026986764 -8.1861286 0 1155597 -8.1861286 -8.1861286 -0.00087419728 -0.0011764032 -0.00059781226 -0.00084837639 -8.1861286 0 Loop time of 7.53434 on 1 procs for 442 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 = -8.18576607835 -8.18612861378 -8.18612861378 Force two-norm initial, final = 0.0645623 4.40989e-06 Force max component initial, final = 0.0621807 3.16085e-06 Final line search alpha, max atom move = 1 3.16085e-06 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0026 | 7.0026 | 7.0026 | 0.0 | 92.94 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 2.11 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 0.80 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.01 Other | | 0.3113 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155597 -8.1897776 -8.1897776 -6.8202858 2.6454695 -3.0234942 -20.082833 -8.1897776 0 1155600 -8.1897977 -8.1897977 2.6030903 -7.1328152 2.2058895 12.736197 -8.1897977 0 1155700 -8.1900422 -8.1900422 0.31503417 -0.15313772 0.59374857 0.50449167 -8.1900422 0 1155800 -8.1900513 -8.1900513 0.076013026 0.02343817 0.18033 0.024270907 -8.1900513 0 1155900 -8.1900519 -8.1900519 0.01069603 0.097269636 -0.1324684 0.067286848 -8.1900519 0 1156000 -8.190052 -8.190052 -0.012912265 -0.025233192 -0.012155193 -0.001348409 -8.190052 0 1156100 -8.190052 -8.190052 -0.00058459686 0.0036225405 -0.0015368493 -0.0038394818 -8.190052 0 1156200 -8.190052 -8.190052 0.0019781594 0.0016671211 0.0028344336 0.0014329235 -8.190052 0 1156279 -8.190052 -8.190052 3.8063607e-05 -3.4763484e-05 6.2903371e-05 8.6050934e-05 -8.190052 0 Loop time of 11.051 on 1 procs for 682 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18977756595 -8.19005200501 -8.19005200501 Force two-norm initial, final = 0.0562927 3.10818e-07 Force max component initial, final = 0.0539678 2.31257e-07 Final line search alpha, max atom move = 1 2.31257e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 93.32 Neigh | 0.088067 | 0.088067 | 0.088067 | 0.0 | 0.80 Comm | 0.1371 | 0.1371 | 0.1371 | 0.0 | 1.24 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 0.5114 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156279 -8.1925204 -8.1925204 -4.5845746 2.3267126 -2.6264363 -13.454 -8.1925204 0 1156300 -8.1926279 -8.1926279 -0.091882848 0.051000515 -0.099214056 -0.227435 -8.1926279 0 1156400 -8.1926371 -8.1926371 0.20798587 0.51722151 0.077449546 0.029286561 -8.1926371 0 1156500 -8.1926393 -8.1926393 0.11320812 0.22067456 0.011642013 0.10730777 -8.1926393 0 1156600 -8.1926404 -8.1926404 0.16361287 0.23310072 0.034567098 0.2231708 -8.1926404 0 1156700 -8.1926422 -8.1926422 0.0098268678 0.0054930427 0.0071535697 0.016833991 -8.1926422 0 1156800 -8.1926422 -8.1926422 0.00093929281 0.001038315 0.0010959602 0.00068360324 -8.1926422 0 1156900 -8.1926422 -8.1926422 7.1595325e-06 1.540982e-05 1.3183349e-05 -7.1145711e-06 -8.1926422 0 1157000 -8.1926422 -8.1926422 4.4015227e-09 -6.6973918e-09 -2.2724394e-08 4.2626354e-08 -8.1926422 0 1157073 -8.1926422 -8.1926422 -2.2768624e-08 -5.4166682e-09 -2.1620621e-08 -4.1268581e-08 -8.1926422 0 Loop time of 12.6643 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 = -8.19252035495 -8.19264217739 -8.19264217739 Force two-norm initial, final = 0.0381983 1.26104e-10 Force max component initial, final = 0.0361429 1.1087e-10 Final line search alpha, max atom move = 1 1.1087e-10 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.74 | 11.74 | 11.74 | 0.0 | 92.70 Neigh | 0.049145 | 0.049145 | 0.049145 | 0.0 | 0.39 Comm | 0.18975 | 0.18975 | 0.18975 | 0.0 | 1.50 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.01 Other | | 0.6836 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 12 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 : 1157073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157073 -8.1931852 -8.1931852 -0.98348226 1.8805832 -1.7929502 -3.0380797 -8.1931852 0 1157100 -8.1931912 -8.1931912 0.0055700315 0.018392945 -0.002835718 0.0011528672 -8.1931912 0 1157200 -8.1931916 -8.1931916 0.00068429015 -0.00092906723 4.9247545e-05 0.0029326901 -8.1931916 0 1157300 -8.1931916 -8.1931916 0.0030290939 -0.002548162 0.0037442981 0.0078911456 -8.1931916 0 1157400 -8.1931916 -8.1931916 0.00012730786 0.00029181217 -3.3076112e-05 0.00012318754 -8.1931916 0 1157428 -8.1931916 -8.1931916 -7.2663203e-08 4.0944931e-06 -3.2465873e-06 -1.0658954e-06 -8.1931916 0 Loop time of 5.65587 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19318519153 -8.19319157703 -8.19319157703 Force two-norm initial, final = 0.0108925 2.29589e-07 Force max component initial, final = 0.00815984 5.05304e-08 Final line search alpha, max atom move = 0.5 2.52652e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3032 | 5.3032 | 5.3032 | 0.0 | 93.77 Neigh | 0.043685 | 0.043685 | 0.043685 | 0.0 | 0.77 Comm | 0.095356 | 0.095356 | 0.095356 | 0.0 | 1.69 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.01 Other | | 0.2127 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1157428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157428 -8.1913794 -8.1913794 3.382249 1.2384516 -0.65897249 9.5672679 -8.1913794 0 1157500 -8.1914338 -8.1914338 -0.11690151 -0.16955786 -0.096116367 -0.085030313 -8.1914338 0 1157600 -8.191435 -8.191435 -0.074200157 -0.045048613 -0.055193605 -0.12235825 -8.191435 0 1157700 -8.191435 -8.191435 0.03872948 0.026080007 0.04602098 0.044087455 -8.191435 0 1157800 -8.191435 -8.191435 0.025407893 0.026154519 0.025706087 0.024363072 -8.191435 0 1157900 -8.191435 -8.191435 -0.00038578721 -0.001249545 -0.0012510616 0.001343245 -8.191435 0 1158000 -8.191435 -8.191435 -1.9855197e-05 -2.692584e-05 -2.7865589e-05 -4.7741625e-06 -8.191435 0 1158100 -8.191435 -8.191435 -1.6823255e-06 -1.3858654e-06 -1.3680906e-06 -2.2930204e-06 -8.191435 0 1158200 -8.191435 -8.191435 -4.2245118e-09 -3.2621655e-09 -1.8166861e-08 8.7554907e-09 -8.191435 0 1158222 -8.191435 -8.191435 -1.4738175e-09 2.6058703e-09 -1.7106338e-09 -5.316689e-09 -8.191435 0 Loop time of 12.6362 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 = -8.19137943349 -8.1914350319 -8.1914350319 Force two-norm initial, final = 0.0265882 1.7898e-11 Force max component initial, final = 0.0256952 1.42788e-11 Final line search alpha, max atom move = 1 1.42788e-11 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 93.71 Neigh | 0.024551 | 0.024551 | 0.024551 | 0.0 | 0.19 Comm | 0.20201 | 0.20201 | 0.20201 | 0.0 | 1.60 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.022155 | 0.022155 | 0.022155 | 0.0 | 0.18 Other | | 0.5453 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1158222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158222 -8.1874701 -8.1874701 7.3874756 0.41063222 0.47454141 21.277253 -8.1874701 0 1158300 -8.1877303 -8.1877303 0.23915377 0.39625054 0.26934308 0.051867685 -8.1877303 0 1158400 -8.1877313 -8.1877313 -0.042159292 -0.043341138 -0.015699715 -0.067437023 -8.1877313 0 1158500 -8.1877313 -8.1877313 -0.032156101 -0.03960771 0.0062215811 -0.063082175 -8.1877313 0 1158600 -8.1877313 -8.1877313 0.0040926489 0.0054423703 0.0031721705 0.0036634057 -8.1877313 0 1158700 -8.1877313 -8.1877313 -0.00075940818 -0.00083739698 0.00024989416 -0.0016907217 -8.1877313 0 1158800 -8.1877313 -8.1877313 -8.5427488e-05 -0.000347874 7.924383e-05 1.2347709e-05 -8.1877313 0 1158812 -8.1877313 -8.1877313 -0.00018339319 -0.00028198237 -0.00011012723 -0.00015806998 -8.1877313 0 Loop time of 9.37827 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 = -8.18747010911 -8.1877313365 -8.1877313365 Force two-norm initial, final = 0.0585599 9.47319e-07 Force max component initial, final = 0.0571531 7.57732e-07 Final line search alpha, max atom move = 1 7.57732e-07 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7373 | 8.7373 | 8.7373 | 0.0 | 93.17 Neigh | 0.042156 | 0.042156 | 0.042156 | 0.0 | 0.45 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 1.51 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.01 Other | | 0.4561 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1158812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158812 -8.1823558 -8.1823558 10.011991 -0.57152755 1.3037439 29.303757 -8.1823558 0 1158900 -8.1828287 -8.1828287 0.08145936 0.49615893 1.3046177 -1.5563985 -8.1828287 0 1159000 -8.1828308 -8.1828308 0.063415428 0.096232005 0.025921459 0.068092819 -8.1828308 0 1159100 -8.1828309 -8.1828309 0.0029687832 -0.015925219 0.033822342 -0.008990773 -8.1828309 0 1159200 -8.1828309 -8.1828309 -9.0187527e-05 -0.0059095371 -0.00090326624 0.0065422407 -8.1828309 0 1159300 -8.1828309 -8.1828309 0.00019107971 0.00024629758 0.0038241407 -0.0034971992 -8.1828309 0 1159400 -8.1828309 -8.1828309 -7.4715067e-05 -0.00072319613 -0.00013781009 0.00063686103 -8.1828309 0 1159500 -8.1828309 -8.1828309 3.1761667e-06 6.2957655e-06 3.1415976e-05 -2.8183242e-05 -8.1828309 0 1159548 -8.1828309 -8.1828309 3.499477e-06 8.9215061e-06 6.6565328e-06 -5.0796081e-06 -8.1828309 0 Loop time of 11.7261 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 = -8.18235575036 -8.18283088746 -8.18283088746 Force two-norm initial, final = 0.0807046 3.35e-08 Force max component initial, final = 0.0787367 2.39842e-08 Final line search alpha, max atom move = 1 2.39842e-08 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 94.68 Neigh | 0.097725 | 0.097725 | 0.097725 | 0.0 | 0.83 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 1.25 Output | 0.020526 | 0.020526 | 0.020526 | 0.0 | 0.18 Modify | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.01 Other | | 0.357 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1159548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159548 -8.1769151 -8.1769151 11.06234 -1.4497941 1.7098022 32.927013 -8.1769151 0 1159600 -8.1774769 -8.1774769 -0.12878909 -0.74763362 1.7992848 -1.4380184 -8.1774769 0 1159700 -8.1774965 -8.1774965 0.0093704135 0.19521461 0.12289675 -0.29000012 -8.1774965 0 1159800 -8.1774974 -8.1774974 -0.01505335 -0.043482076 0.021248415 -0.022926389 -8.1774974 0 1159900 -8.1774976 -8.1774976 -0.010532883 -0.031701908 0.0008856893 -0.00078243075 -8.1774976 0 1160000 -8.1774976 -8.1774976 -0.011565159 -0.038391327 0.01663913 -0.01294328 -8.1774976 0 1160100 -8.1774976 -8.1774976 0.0010521871 -0.0010723819 0.001712477 0.0025164662 -8.1774976 0 1160200 -8.1774976 -8.1774976 0.00011074314 0.00042288697 7.6937476e-05 -0.00016759503 -8.1774976 0 1160300 -8.1774976 -8.1774976 -2.6194287e-06 -9.3319259e-05 3.6720356e-05 4.8740617e-05 -8.1774976 0 1160400 -8.1774976 -8.1774976 -2.4296053e-05 -5.872833e-05 -1.2694956e-05 -1.4648718e-06 -8.1774976 0 1160500 -8.1774976 -8.1774976 -6.5735424e-06 -1.4031761e-05 1.4044471e-05 -1.9733337e-05 -8.1774976 0 1160600 -8.1774976 -8.1774976 3.2029646e-07 -7.5344451e-08 1.3113749e-06 -2.7514104e-07 -8.1774976 0 1160615 -8.1774976 -8.1774976 -4.5280892e-10 -2.9969745e-09 5.8504961e-09 -4.2119483e-09 -8.1774976 0 Loop time of 16.9826 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17691506598 -8.17749762855 -8.17749762855 Force two-norm initial, final = 0.0907726 6.37241e-10 Force max component initial, final = 0.0885083 1.03752e-10 Final line search alpha, max atom move = 0.5 5.1876e-11 Iterations, force evaluations = 1067 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.008 | 16.008 | 16.008 | 0.0 | 94.26 Neigh | 0.13887 | 0.13887 | 0.13887 | 0.0 | 0.82 Comm | 0.25393 | 0.25393 | 0.25393 | 0.0 | 1.50 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.022748 | 0.022748 | 0.022748 | 0.0 | 0.13 Other | | 0.5583 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 25 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 : 1160615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160615 -8.1717101 -8.1717101 10.993315 -1.9072118 1.8393106 33.047847 -8.1717101 0 1160700 -8.17228 -8.17228 -0.23010261 -0.32141042 0.1485748 -0.51747222 -8.17228 0 1160800 -8.1722852 -8.1722852 -0.097269561 -0.087326766 -0.2007583 -0.0037236182 -8.1722852 0 1160900 -8.172287 -8.172287 -0.06266303 0.13001806 -0.30667781 -0.011329336 -8.172287 0 1161000 -8.1722871 -8.1722871 -0.0032199955 -0.00017849619 -0.0052862288 -0.0041952615 -8.1722871 0 1161100 -8.1722871 -8.1722871 0.0065605612 0.0063665514 0.010395467 0.0029196651 -8.1722871 0 1161200 -8.1722871 -8.1722871 -0.00061577787 -0.0048679715 0.0022204461 0.00080019182 -8.1722871 0 1161300 -8.1722871 -8.1722871 -0.0002443424 -0.00049717933 9.1638706e-05 -0.00032748658 -8.1722871 0 1161327 -8.1722871 -8.1722871 -7.5576272e-06 -8.2969372e-06 -8.1147442e-06 -6.2612003e-06 -8.1722871 0 Loop time of 11.4617 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17171007401 -8.17228709917 -8.17228709917 Force two-norm initial, final = 0.0911696 1.54268e-07 Force max component initial, final = 0.0888746 3.17913e-08 Final line search alpha, max atom move = 0.5 1.58957e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 93.20 Neigh | 0.11653 | 0.11653 | 0.11653 | 0.0 | 1.02 Comm | 0.24495 | 0.24495 | 0.24495 | 0.0 | 2.14 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.01 Other | | 0.416 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1161327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161327 -8.1746057 -8.1746057 -4.5039192 -0.94046649 0.91787424 -13.489165 -8.1746057 0 1161400 -8.17472 -8.17472 0.029956969 0.023608575 0.012141565 0.054120767 -8.17472 0 1161500 -8.1747208 -8.1747208 0.024047344 0.0024753092 0.024994956 0.044671767 -8.1747208 0 1161600 -8.174721 -8.174721 0.068870645 0.12088691 0.11421015 -0.028485123 -8.174721 0 1161700 -8.1747212 -8.1747212 -0.013432251 -0.040297719 0.095117443 -0.095116477 -8.1747212 0 1161800 -8.1747213 -8.1747213 0.029801743 0.029298596 0.048745527 0.011361107 -8.1747213 0 1161900 -8.1747213 -8.1747213 -0.00071501299 -0.0022961077 0.0011502604 -0.00099919163 -8.1747213 0 1162000 -8.1747213 -8.1747213 -0.00090816559 -0.0039913015 0.0062116463 -0.0049448415 -8.1747213 0 1162100 -8.1747213 -8.1747213 -7.0202589e-05 -4.5255266e-05 -0.00011409871 -5.1253787e-05 -8.1747213 0 1162105 -8.1747213 -8.1747213 0.00077693061 0.00053203576 0.00098015938 0.00081859669 -8.1747213 0 Loop time of 12.4131 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17460574495 -8.17472134316 -8.17472134316 Force two-norm initial, final = 0.0372683 3.73998e-06 Force max component initial, final = 0.0362935 2.63651e-06 Final line search alpha, max atom move = 1 2.63651e-06 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.738 | 11.738 | 11.738 | 0.0 | 94.56 Neigh | 0.06373 | 0.06373 | 0.06373 | 0.0 | 0.51 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 1.53 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 0.01 Other | | 0.4198 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1162105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162105 -8.1695234 -8.1695234 9.9778385 -2.3311484 2.16852 30.096144 -8.1695234 0 1162200 -8.169995 -8.169995 0.077505496 -0.14808298 0.27277252 0.10782695 -8.169995 0 1162300 -8.1700002 -8.1700002 0.091884932 0.28343904 0.045555375 -0.053339619 -8.1700002 0 1162400 -8.1700021 -8.1700021 -0.033512279 0.13793927 -0.21264422 -0.025831884 -8.1700021 0 1162500 -8.1700032 -8.1700032 0.012298583 0.00055133983 0.063825071 -0.027480662 -8.1700032 0 1162600 -8.1700034 -8.1700034 0.0085762408 0.01784464 -0.0076842908 0.015568373 -8.1700034 0 1162700 -8.1700034 -8.1700034 0.0019315727 -0.0035638097 0.0039707575 0.0053877702 -8.1700034 0 1162800 -8.1700034 -8.1700034 0.0081703138 0.0006249705 0.017224505 0.0066614663 -8.1700034 0 1162871 -8.1700034 -8.1700034 -1.0048205e-05 0.00067323356 2.1746482e-05 -0.00072512466 -8.1700034 0 Loop time of 12.3053 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 = -8.16952338015 -8.17000344056 -8.17000344056 Force two-norm initial, final = 0.083208 2.81001e-06 Force max component initial, final = 0.0809571 1.95048e-06 Final line search alpha, max atom move = 1 1.95048e-06 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 94.58 Neigh | 0.03248 | 0.03248 | 0.03248 | 0.0 | 0.26 Comm | 0.20175 | 0.20175 | 0.20175 | 0.0 | 1.64 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.01 Other | | 0.4308 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1162871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162871 -8.1654632 -8.1654632 8.8594011 -2.2568157 1.9218313 26.913188 -8.1654632 0 1162900 -8.1658073 -8.1658073 -0.043545542 -0.10115137 -0.40821368 0.37872843 -8.1658073 0 1163000 -8.165847 -8.165847 0.094669215 0.45741897 -0.057975917 -0.11543541 -8.165847 0 1163100 -8.1658475 -8.1658475 0.002078695 -0.089932844 0.073260369 0.02290856 -8.1658475 0 1163200 -8.1658475 -8.1658475 -0.0013530292 -0.00099410724 -0.011407426 0.0083424451 -8.1658475 0 1163300 -8.1658475 -8.1658475 -0.0015219391 -0.0021121877 -0.0041858419 0.0017322122 -8.1658475 0 1163400 -8.1658475 -8.1658475 0.00012534096 -7.4674007e-05 0.0022925639 -0.001841867 -8.1658475 0 1163500 -8.1658475 -8.1658475 4.2659216e-06 7.8294508e-06 -1.0763173e-05 1.5731487e-05 -8.1658475 0 1163583 -8.1658475 -8.1658475 -4.3192018e-08 -3.8961345e-08 -4.9980687e-08 -4.0634022e-08 -8.1658475 0 Loop time of 11.3494 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16546323071 -8.16584753083 -8.16584753083 Force two-norm initial, final = 0.0744342 4.55194e-09 Force max component initial, final = 0.0724275 1.12248e-09 Final line search alpha, max atom move = 0.5 5.61242e-10 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.61 | 10.61 | 10.61 | 0.0 | 93.48 Neigh | 0.047696 | 0.047696 | 0.047696 | 0.0 | 0.42 Comm | 0.19114 | 0.19114 | 0.19114 | 0.0 | 1.68 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.01 Other | | 0.499 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163583 -8.1620715 -8.1620715 7.46252 -2.1054911 1.6073779 22.885673 -8.1620715 0 1163600 -8.1623085 -8.1623085 -0.21216195 0.21891588 -0.36300939 -0.49239232 -8.1623085 0 1163700 -8.1623509 -8.1623509 0.095155028 0.44513989 0.30992053 -0.46959534 -8.1623509 0 1163800 -8.1623511 -8.1623511 0.017514308 0.034909846 -0.041819424 0.059452502 -8.1623511 0 1163900 -8.1623512 -8.1623512 -0.024169272 -0.037036451 0.01188397 -0.047355334 -8.1623512 0 1164000 -8.1623512 -8.1623512 -0.0013130084 -0.0047455475 -0.0021926791 0.0029992013 -8.1623512 0 1164100 -8.1623512 -8.1623512 -0.0033194797 -0.0035535806 -0.0043361923 -0.0020686662 -8.1623512 0 1164200 -8.1623512 -8.1623512 -0.00012174373 -6.756e-05 -6.515111e-05 -0.00023252009 -8.1623512 0 1164205 -8.1623512 -8.1623512 7.7381624e-05 -3.4699254e-05 4.3535845e-05 0.00022330828 -8.1623512 0 Loop time of 9.93332 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 = -8.16207148253 -8.16235119172 -8.16235119172 Force two-norm initial, final = 0.0633284 6.30286e-07 Force max component initial, final = 0.0616143 6.01199e-07 Final line search alpha, max atom move = 1 6.01199e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4026 | 9.4026 | 9.4026 | 0.0 | 94.66 Neigh | 0.069646 | 0.069646 | 0.069646 | 0.0 | 0.70 Comm | 0.1223 | 0.1223 | 0.1223 | 0.0 | 1.23 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.01 Other | | 0.3372 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1164205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164205 -8.1593575 -8.1593575 5.958088 -1.816809 1.2725101 18.418563 -8.1593575 0 1164300 -8.1595393 -8.1595393 0.13062655 0.14392772 0.12068206 0.12726986 -8.1595393 0 1164400 -8.1595398 -8.1595398 0.051769232 0.025531359 0.073861454 0.055914884 -8.1595398 0 1164500 -8.1595403 -8.1595403 0.086862142 0.11779948 0.075858267 0.066928685 -8.1595403 0 1164600 -8.1595414 -8.1595414 0.010318002 -0.11178024 0.18866904 -0.045934793 -8.1595414 0 1164700 -8.1595414 -8.1595414 -0.0015254491 -0.00053651505 -0.0035196356 -0.00052019667 -8.1595414 0 1164800 -8.1595414 -8.1595414 -0.00081434389 -0.0010098469 -0.0012190583 -0.0002141264 -8.1595414 0 1164900 -8.1595414 -8.1595414 -1.0760118e-05 -3.4959588e-05 -3.1066669e-05 3.3745904e-05 -8.1595414 0 1164910 -8.1595414 -8.1595414 -1.8622401e-07 -3.0192635e-08 -3.9541752e-07 -1.3306188e-07 -8.1595414 0 Loop time of 11.2469 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15935745411 -8.15954143299 -8.15954143299 Force two-norm initial, final = 0.0509998 2.78568e-08 Force max component initial, final = 0.0496055 7.31071e-09 Final line search alpha, max atom move = 1 7.31071e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.501 | 10.501 | 10.501 | 0.0 | 93.37 Neigh | 0.043572 | 0.043572 | 0.043572 | 0.0 | 0.39 Comm | 0.20699 | 0.20699 | 0.20699 | 0.0 | 1.84 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.20 Other | | 0.473 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1164910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164910 -8.1573065 -8.1573065 4.5228682 -1.3974904 0.96613848 13.999956 -8.1573065 0 1165000 -8.1574136 -8.1574136 -0.00605548 -0.0017321153 -0.0096345973 -0.0067997274 -8.1574136 0 1165100 -8.1574141 -8.1574141 0.0060287315 0.027366126 0.054108875 -0.063388807 -8.1574141 0 1165200 -8.1574141 -8.1574141 -0.0066823839 -0.0036879653 -0.0057005581 -0.010658628 -8.1574141 0 1165300 -8.1574141 -8.1574141 -3.2534865e-05 -0.00019607812 -0.00024442154 0.00034289506 -8.1574141 0 1165338 -8.1574141 -8.1574141 5.8891875e-05 -7.7977325e-06 0.00010882054 7.5652814e-05 -8.1574141 0 Loop time of 6.79019 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 = -8.15730646092 -8.15741412754 -8.15741412754 Force two-norm initial, final = 0.0387669 7.17133e-07 Force max component initial, final = 0.0377164 2.93228e-07 Final line search alpha, max atom move = 1 2.93228e-07 Iterations, force evaluations = 428 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1808 | 6.1808 | 6.1808 | 0.0 | 91.03 Neigh | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.65 Comm | 0.13937 | 0.13937 | 0.13937 | 0.0 | 2.05 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.041724 | 0.041724 | 0.041724 | 0.0 | 0.61 Other | | 0.3841 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1165338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165338 -8.1559051 -8.1559051 3.0827161 -0.97681066 0.65737042 9.5675885 -8.1559051 0 1165400 -8.155953 -8.155953 -0.30384246 -0.03087802 -0.069869807 -0.81077955 -8.155953 0 1165500 -8.1559551 -8.1559551 -0.10487303 0.031412455 -0.21241783 -0.13361371 -8.1559551 0 1165600 -8.1559557 -8.1559557 -0.035037049 -0.088706785 -0.077835109 0.061430748 -8.1559557 0 1165700 -8.1559562 -8.1559562 -0.0025988293 0.055657795 -0.039621092 -0.023833191 -8.1559562 0 1165800 -8.1559563 -8.1559563 0.00060412953 0.0081842338 0.004439458 -0.010811303 -8.1559563 0 1165900 -8.1559563 -8.1559563 -0.00035396691 -0.00062722972 0.00013915138 -0.00057382238 -8.1559563 0 1166000 -8.1559563 -8.1559563 -0.0001201279 -0.00017042132 -0.00016738072 -2.2581663e-05 -8.1559563 0 1166044 -8.1559563 -8.1559563 3.5682469e-08 -4.2459942e-08 1.2911737e-07 2.0389974e-08 -8.1559563 0 Loop time of 11.2631 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15590505499 -8.1559563316 -8.1559563316 Force two-norm initial, final = 0.0265007 1.69523e-08 Force max component initial, final = 0.0257814 4.15257e-09 Final line search alpha, max atom move = 0.5 2.07629e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.687 | 10.687 | 10.687 | 0.0 | 94.89 Neigh | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.23 Comm | 0.12097 | 0.12097 | 0.12097 | 0.0 | 1.07 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.01 Other | | 0.4275 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1166044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166044 -8.1551379 -8.1551379 1.6478274 -0.59822483 0.33200603 5.209701 -8.1551379 0 1166100 -8.1551521 -8.1551521 0.070590684 0.33949689 -0.15524249 0.027517648 -8.1551521 0 1166200 -8.1551534 -8.1551534 -0.032805317 -0.038543437 -0.05407416 -0.0057983542 -8.1551534 0 1166300 -8.1551535 -8.1551535 -0.0099814417 -0.0079471661 0.0088891961 -0.030886355 -8.1551535 0 1166400 -8.1551535 -8.1551535 -0.0001229667 0.0012454345 -0.0014295593 -0.00018477537 -8.1551535 0 1166500 -8.1551535 -8.1551535 -0.0002630564 0.00022372511 -0.0015221084 0.00050921408 -8.1551535 0 1166600 -8.1551535 -8.1551535 2.9685964e-06 -2.0233898e-06 -1.91613e-05 3.0090479e-05 -8.1551535 0 1166690 -8.1551535 -8.1551535 1.1991187e-05 1.235065e-05 2.9938053e-06 2.0629107e-05 -8.1551535 0 Loop time of 10.2982 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 = -8.15513790558 -8.15515350545 -8.15515350545 Force two-norm initial, final = 0.0144483 6.58597e-08 Force max component initial, final = 0.0140407 5.55975e-08 Final line search alpha, max atom move = 1 5.55975e-08 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7951 | 9.7951 | 9.7951 | 0.0 | 95.11 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.23 Comm | 0.15938 | 0.15938 | 0.15938 | 0.0 | 1.55 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.01 Other | | 0.3188 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1166690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166690 -8.1549927 -8.1549927 0.26492778 -0.20544492 0.065543957 0.93468431 -8.1549927 0 1166700 -8.1549932 -8.1549932 -0.07681453 -0.13727007 -0.038724834 -0.054448688 -8.1549932 0 1166800 -8.1549933 -8.1549933 -0.00077189038 0.0051360074 -0.0040547897 -0.0033968888 -8.1549933 0 1166900 -8.1549933 -8.1549933 -0.0074625543 -0.013085746 -0.0062357201 -0.0030661964 -8.1549933 0 1167000 -8.1549933 -8.1549933 -0.0025996612 -0.00087436718 -0.0043012416 -0.0026233747 -8.1549933 0 1167100 -8.1549933 -8.1549933 4.5359032e-05 -0.00013106931 4.8581853e-05 0.00021856455 -8.1549933 0 1167200 -8.1549933 -8.1549933 3.3059755e-07 -5.8526525e-07 -1.1961887e-05 1.3538945e-05 -8.1549933 0 1167201 -8.1549933 -8.1549933 3.0245338e-06 3.1214606e-06 5.4288631e-06 5.232776e-07 -8.1549933 0 Loop time of 8.10766 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15499274222 -8.1549933304 -8.1549933304 Force two-norm initial, final = 0.00264791 2.68678e-08 Force max component initial, final = 0.00251929 1.46328e-08 Final line search alpha, max atom move = 1 1.46328e-08 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5599 | 7.5599 | 7.5599 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 1.45 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.26 Other | | 0.409 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1167201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167201 -8.1554655 -8.1554655 -1.0189243 0.24532389 -0.18922167 -3.1128751 -8.1554655 0 1167300 -8.155471 -8.155471 -0.037523474 -0.035164218 -0.040977933 -0.03642827 -8.155471 0 1167400 -8.155471 -8.155471 0.0081131604 0.0062458823 0.0077324653 0.010361134 -8.155471 0 1167500 -8.155471 -8.155471 -0.0091051151 -0.00491511 -0.0071472524 -0.015252983 -8.155471 0 1167600 -8.155471 -8.155471 0.0040097671 0.0039298583 0.0043461074 0.0037533356 -8.155471 0 1167630 -8.155471 -8.155471 0.0015380708 0.00042251907 0.00090272547 0.003288968 -8.155471 0 Loop time of 6.785 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15546552558 -8.15547100162 -8.15547100162 Force two-norm initial, final = 0.00858966 9.41334e-06 Force max component initial, final = 0.00839039 8.86502e-06 Final line search alpha, max atom move = 1 8.86502e-06 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4242 | 6.4242 | 6.4242 | 0.0 | 94.68 Neigh | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.02 Comm | 0.093838 | 0.093838 | 0.093838 | 0.0 | 1.38 Output | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.30 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.2442 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1167630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167630 -8.156564 -8.156564 -2.2771108 0.66303018 -0.44811049 -7.046252 -8.156564 0 1167700 -8.156592 -8.156592 -0.086805835 0.10246128 -0.16565286 -0.19722593 -8.156592 0 1167800 -8.1565931 -8.1565931 -0.0047431931 0.13689534 -0.180288 0.029163075 -8.1565931 0 1167900 -8.1565933 -8.1565933 0.05027233 0.0032122423 0.048207429 0.099397318 -8.1565933 0 1168000 -8.1565933 -8.1565933 0.011941878 0.010193879 0.014296789 0.011334967 -8.1565933 0 1168100 -8.1565933 -8.1565933 -0.0026649456 -0.0050030051 -0.0011757151 -0.0018161165 -8.1565933 0 1168200 -8.1565933 -8.1565933 -2.6872644e-06 -0.00010740203 0.00016763676 -6.8296522e-05 -8.1565933 0 1168283 -8.1565933 -8.1565933 5.3739095e-05 -8.7170893e-06 0.00014842451 2.1509869e-05 -8.1565933 0 Loop time of 10.3908 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15656396058 -8.15659334909 -8.15659334909 Force two-norm initial, final = 0.0194871 4.22001e-07 Force max component initial, final = 0.0189913 3.99992e-07 Final line search alpha, max atom move = 1 3.99992e-07 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7134 | 9.7134 | 9.7134 | 0.0 | 93.48 Neigh | 0.061256 | 0.061256 | 0.061256 | 0.0 | 0.59 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 1.50 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.01 Other | | 0.4591 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1168283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168283 -8.1583043 -8.1583043 -3.535786 1.013084 -0.72616176 -10.89428 -8.1583043 0 1168300 -8.1583668 -8.1583668 0.17521763 0.26582167 0.42431001 -0.16447879 -8.1583668 0 1168400 -8.1583763 -8.1583763 -0.017350988 -0.21584962 0.033855483 0.12994117 -8.1583763 0 1168500 -8.1583764 -8.1583764 0.0067018815 -0.0040762438 0.0089008706 0.015281018 -8.1583764 0 1168600 -8.1583764 -8.1583764 0.00075930955 -0.0019483505 0.0017245875 0.0025016917 -8.1583764 0 1168700 -8.1583764 -8.1583764 -0.0001217423 -0.00020117611 -8.5126338e-05 -7.8924446e-05 -8.1583764 0 1168725 -8.1583764 -8.1583764 -5.4777996e-06 8.4558419e-06 5.6802259e-06 -3.0569467e-05 -8.1583764 0 Loop time of 7.11048 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15830434929 -8.15837643143 -8.15837643143 Force two-norm initial, final = 0.0301383 1.41122e-07 Force max component initial, final = 0.0293589 8.23813e-08 Final line search alpha, max atom move = 0.5 4.11906e-08 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7026 | 6.7026 | 6.7026 | 0.0 | 94.26 Neigh | 0.027453 | 0.027453 | 0.027453 | 0.0 | 0.39 Comm | 0.094997 | 0.094997 | 0.094997 | 0.0 | 1.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.2843 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1168725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168725 -8.1607042 -8.1607042 -4.7340956 1.3713301 -0.97305839 -14.600558 -8.1607042 0 1168800 -8.1608345 -8.1608345 -0.42721025 -0.010102873 0.20139905 -1.4729269 -8.1608345 0 1168900 -8.1608365 -8.1608365 -0.072951593 -0.094390957 -0.087330849 -0.037132974 -8.1608365 0 1169000 -8.1608366 -8.1608366 -0.011363039 -0.070285943 -0.035793494 0.071990319 -8.1608366 0 1169100 -8.1608366 -8.1608366 -0.0014531828 0.003905322 -0.010050229 0.0017853591 -8.1608366 0 1169200 -8.1608366 -8.1608366 -0.0033463946 -0.0043370048 -0.0073410619 0.0016388827 -8.1608366 0 1169284 -8.1608366 -8.1608366 -8.9313583e-05 -0.00015248446 0.00043268187 -0.00054813816 -8.1608366 0 Loop time of 8.9806 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16070415867 -8.16083659734 -8.16083659734 Force two-norm initial, final = 0.040399 1.92962e-06 Force max component initial, final = 0.0393392 1.47688e-06 Final line search alpha, max atom move = 1 1.47688e-06 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3994 | 8.3994 | 8.3994 | 0.0 | 93.53 Neigh | 0.043796 | 0.043796 | 0.043796 | 0.0 | 0.49 Comm | 0.12384 | 0.12384 | 0.12384 | 0.0 | 1.38 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.01 Other | | 0.4122 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1169284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169284 -8.1637748 -8.1637748 -5.8908051 1.669711 -1.2145041 -18.127622 -8.1637748 0 1169300 -8.1639506 -8.1639506 0.25704674 0.1128473 0.23088539 0.42740754 -8.1639506 0 1169400 -8.1639832 -8.1639832 -0.031584073 -0.1295093 0.031029246 0.0037278375 -8.1639832 0 1169500 -8.1639834 -8.1639834 -0.0061944454 -0.012438338 -0.0028486578 -0.0032963404 -8.1639834 0 1169600 -8.1639834 -8.1639834 0.00028124116 -0.0026028638 -3.0282285e-05 0.0034768695 -8.1639834 0 1169700 -8.1639834 -8.1639834 0.0007683119 0.00096736973 0.00088124741 0.00045631855 -8.1639834 0 1169800 -8.1639834 -8.1639834 0.0011060521 0.0010035331 0.0011082411 0.0012063822 -8.1639834 0 1169900 -8.1639834 -8.1639834 0.00081593569 0.0008015006 0.0008212957 0.00082501078 -8.1639834 0 1169914 -8.1639834 -8.1639834 -8.7573589e-05 -3.743559e-05 -2.1413183e-05 -0.00020387199 -8.1639834 0 Loop time of 10.0883 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1637748153 -8.16398340272 -8.16398340272 Force two-norm initial, final = 0.0501545 6.04824e-07 Force max component initial, final = 0.0488294 5.49163e-07 Final line search alpha, max atom move = 1 5.49163e-07 Iterations, force evaluations = 630 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5096 | 9.5096 | 9.5096 | 0.0 | 94.26 Neigh | 0.047305 | 0.047305 | 0.047305 | 0.0 | 0.47 Comm | 0.1839 | 0.1839 | 0.1839 | 0.0 | 1.82 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.01 Other | | 0.346 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1169914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169914 -8.1675098 -8.1675098 -6.9957615 1.8331114 -1.452461 -21.367935 -8.1675098 0 1170000 -8.1677979 -8.1677979 0.42339281 0.16748115 1.2261906 -0.12349328 -8.1677979 0 1170100 -8.167803 -8.167803 0.13417655 -0.10895356 0.2986534 0.21282981 -8.167803 0 1170200 -8.1678041 -8.1678041 0.24421669 0.03212356 0.38902123 0.31150529 -8.1678041 0 1170300 -8.1678056 -8.1678056 0.031250819 0.11314725 0.12161878 -0.14101357 -8.1678056 0 1170400 -8.1678057 -8.1678057 0.00052927322 -0.0081069234 0.0020865244 0.0076082187 -8.1678057 0 1170500 -8.1678057 -8.1678057 -0.0023528507 0.015880671 -0.0099564489 -0.012982774 -8.1678057 0 1170600 -8.1678057 -8.1678057 0.001167421 -0.00025458761 0.001982424 0.0017744267 -8.1678057 0 1170700 -8.1678057 -8.1678057 6.9413606e-05 -9.8284777e-05 0.00010917142 0.00019735418 -8.1678057 0 1170725 -8.1678057 -8.1678057 -2.0715531e-05 -3.6013743e-05 -9.2804766e-06 -1.6852375e-05 -8.1678057 0 Loop time of 13.0577 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 = -8.16750977965 -8.16780572331 -8.16780572331 Force two-norm initial, final = 0.0590953 1.16847e-07 Force max component initial, final = 0.0575389 9.6934e-08 Final line search alpha, max atom move = 1 9.6934e-08 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.131 | 12.131 | 12.131 | 0.0 | 92.91 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.85 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 1.02 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.17 Other | | 0.6595 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1170725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170725 -8.1718598 -8.1718598 -7.9680536 1.8887296 -1.6735249 -24.119365 -8.1718598 0 1170800 -8.172231 -8.172231 0.15642569 -0.17098611 -0.036794147 0.67705733 -8.172231 0 1170900 -8.1722437 -8.1722437 0.014780791 0.033472274 -0.0039468616 0.014816959 -8.1722437 0 1171000 -8.1722438 -8.1722438 -0.0039718328 0.00098085165 -0.011521129 -0.001375221 -8.1722438 0 1171100 -8.1722438 -8.1722438 -8.5423926e-05 0.00072883178 -0.00058616736 -0.0003989362 -8.1722438 0 1171200 -8.1722438 -8.1722438 0.00042377503 8.9781009e-05 0.00098810807 0.00019343603 -8.1722438 0 1171300 -8.1722438 -8.1722438 0.00021833273 0.00056587692 -0.00023203379 0.00032115505 -8.1722438 0 1171400 -8.1722438 -8.1722438 -3.4378021e-05 -2.0788843e-05 -5.1100981e-05 -3.1244241e-05 -8.1722438 0 1171431 -8.1722438 -8.1722438 6.0223356e-09 8.4360633e-08 -7.0731772e-09 -5.9220449e-08 -8.1722438 0 Loop time of 11.3078 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1718598406 -8.17224380343 -8.17224380343 Force two-norm initial, final = 0.0666738 1.06539e-08 Force max component initial, final = 0.0649229 2.14564e-09 Final line search alpha, max atom move = 0.5 1.07282e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.534 | 10.534 | 10.534 | 0.0 | 93.16 Neigh | 0.096825 | 0.096825 | 0.096825 | 0.0 | 0.86 Comm | 0.15007 | 0.15007 | 0.15007 | 0.0 | 1.33 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.01 Other | | 0.5251 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 1171431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171431 -8.1766998 -8.1766998 -8.6370378 1.8695863 -1.820596 -25.960104 -8.1766998 0 1171500 -8.1771457 -8.1771457 0.029313098 -1.7621181 0.76438171 1.0856757 -8.1771457 0 1171600 -8.1771502 -8.1771502 0.024280884 -0.11345899 0.011189687 0.17511195 -8.1771502 0 1171700 -8.1771511 -8.1771511 0.15230495 0.0791829 0.083623011 0.29410895 -8.1771511 0 1171800 -8.1771522 -8.1771522 0.10426214 0.13752266 0.09130392 0.083959834 -8.1771522 0 1171900 -8.1771525 -8.1771525 -0.00032198169 0.0054320985 -0.0066473725 0.00024932893 -8.1771525 0 1171938 -8.1771525 -8.1771525 0.00023845249 0.0001137424 0.00086860377 -0.0002669887 -8.1771525 0 Loop time of 8.17584 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 = -8.17669978013 -8.17715246611 -8.17715246611 Force two-norm initial, final = 0.0717377 2.91805e-06 Force max component initial, final = 0.0698478 2.33613e-06 Final line search alpha, max atom move = 1 2.33613e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7419 | 7.7419 | 7.7419 | 0.0 | 94.69 Neigh | 0.069069 | 0.069069 | 0.069069 | 0.0 | 0.84 Comm | 0.040765 | 0.040765 | 0.040765 | 0.0 | 0.50 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.037891 | 0.037891 | 0.037891 | 0.0 | 0.46 Other | | 0.2861 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1171938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171938 -8.1817682 -8.1817682 -8.8760411 1.655588 -1.9115137 -26.372198 -8.1817682 0 1172000 -8.182229 -8.182229 -0.12947531 -0.39002497 -0.19456951 0.19616856 -8.182229 0 1172100 -8.1822408 -8.1822408 -0.17968266 -0.25216334 -0.046252123 -0.24063252 -8.1822408 0 1172200 -8.182241 -8.182241 -0.029050668 0.0033822944 -0.080904605 -0.0096296933 -8.182241 0 1172300 -8.1822411 -8.1822411 -0.0080629204 -0.057362029 -0.20428807 0.23746134 -8.1822411 0 1172400 -8.1822411 -8.1822411 0.014147498 0.016772473 0.025355023 0.00031499765 -8.1822411 0 1172500 -8.1822411 -8.1822411 -0.00029435172 -0.0012349355 -0.00055591224 0.0009077926 -8.1822411 0 1172600 -8.1822411 -8.1822411 -1.1480798e-05 4.4429073e-07 4.2073423e-05 -7.6960108e-05 -8.1822411 0 1172700 -8.1822411 -8.1822411 8.7810104e-07 -1.8654704e-06 6.3885092e-06 -1.8887357e-06 -8.1822411 0 1172800 -8.1822411 -8.1822411 -3.5003784e-06 2.5875543e-07 -3.9918562e-06 -6.7680345e-06 -8.1822411 0 1172900 -8.1822411 -8.1822411 -1.5313649e-06 -9.3839206e-07 -3.2311646e-06 -4.2453798e-07 -8.1822411 0 1172995 -8.1822411 -8.1822411 2.636878e-09 2.6853789e-09 1.1639192e-09 4.0613357e-09 -8.1822411 0 Loop time of 16.9878 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18176815538 -8.18224113288 -8.18224113288 Force two-norm initial, final = 0.0728457 1.89585e-10 Force max component initial, final = 0.0709244 4.66033e-11 Final line search alpha, max atom move = 0.5 2.33017e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.805 | 15.805 | 15.805 | 0.0 | 93.04 Neigh | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.83 Comm | 0.22532 | 0.22532 | 0.22532 | 0.0 | 1.33 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.02265 | 0.02265 | 0.02265 | 0.0 | 0.13 Other | | 0.794 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1172995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172995 -8.1866005 -8.1866005 -8.2763991 1.2482982 -1.7358044 -24.341691 -8.1866005 0 1173000 -8.1868682 -8.1868682 3.1955967 6.9576639 8.2366099 -5.6074837 -8.1868682 0 1173100 -8.1870052 -8.1870052 -0.10892523 0.11587316 0.021743629 -0.46439246 -8.1870052 0 1173200 -8.1870059 -8.1870059 -0.029500323 -0.079076186 0.01983404 -0.029258822 -8.1870059 0 1173300 -8.1870061 -8.1870061 -0.017539747 -0.01311137 -0.00048485926 -0.039023013 -8.1870061 0 1173400 -8.1870061 -8.1870061 0.0022255733 0.0022383593 0.0018563799 0.0025819807 -8.1870061 0 1173500 -8.1870061 -8.1870061 -0.00046889223 0.00082030422 -0.00083863778 -0.0013883431 -8.1870061 0 1173600 -8.1870061 -8.1870061 -5.330039e-05 -0.00023480467 6.5013611e-05 9.8898878e-06 -8.1870061 0 1173700 -8.1870061 -8.1870061 8.8706408e-09 1.7343035e-09 -7.8177603e-08 1.0305522e-07 -8.1870061 0 1173701 -8.1870061 -8.1870061 8.8706408e-09 1.7343035e-09 -7.8177603e-08 1.0305522e-07 -8.1870061 0 Loop time of 11.3688 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1866004696 -8.18700612774 -8.18700612774 Force two-norm initial, final = 0.0672005 1.10081e-08 Force max component initial, final = 0.0654342 2.58169e-09 Final line search alpha, max atom move = 0.5 1.29085e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.67 | 10.67 | 10.67 | 0.0 | 93.85 Neigh | 0.072504 | 0.072504 | 0.072504 | 0.0 | 0.64 Comm | 0.18757 | 0.18757 | 0.18757 | 0.0 | 1.65 Output | 0.040925 | 0.040925 | 0.040925 | 0.0 | 0.36 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 0.3967 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173701 -8.1904764 -8.1904764 -6.5393572 0.60371387 -1.2227856 -18.999 -8.1904764 0 1173800 -8.1907208 -8.1907208 0.06280864 0.093757317 -0.065283927 0.15995253 -8.1907208 0 1173900 -8.1907218 -8.1907218 0.016960087 0.0029073936 0.026362527 0.021610341 -8.1907218 0 1174000 -8.1907218 -8.1907218 0.014030312 0.031118306 -0.0081900547 0.019162684 -8.1907218 0 1174100 -8.1907218 -8.1907218 -0.0023705081 -0.0025228301 -0.0023532165 -0.0022354778 -8.1907218 0 1174124 -8.1907218 -8.1907218 0.00022722299 8.336517e-05 8.3912321e-05 0.00051439149 -8.1907218 0 Loop time of 6.86391 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 = -8.19047642664 -8.19072183419 -8.19072183419 Force two-norm initial, final = 0.0523973 1.53535e-06 Force max component initial, final = 0.0510517 1.3823e-06 Final line search alpha, max atom move = 1 1.3823e-06 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4472 | 6.4472 | 6.4472 | 0.0 | 93.93 Neigh | 0.079695 | 0.079695 | 0.079695 | 0.0 | 1.16 Comm | 0.078772 | 0.078772 | 0.078772 | 0.0 | 1.15 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.01 Other | | 0.2572 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1174124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174124 -8.1925511 -8.1925511 -3.4219318 -0.070519905 -0.34059845 -9.854677 -8.1925511 0 1174200 -8.1926111 -8.1926111 -0.036341484 0.3817284 -0.10844237 -0.38231048 -8.1926111 0 1174300 -8.1926153 -8.1926153 0.013538776 -0.053257657 0.09565119 -0.0017772052 -8.1926153 0 1174400 -8.1926155 -8.1926155 0.00048813074 -0.0043942089 0.0040629907 0.0017956104 -8.1926155 0 1174500 -8.1926155 -8.1926155 -0.0019283799 -0.0029083583 -0.0096572783 0.0067804968 -8.1926155 0 1174529 -8.1926155 -8.1926155 -0.00064705665 -0.00026771698 -0.00037479416 -0.0012986588 -8.1926155 0 Loop time of 6.51382 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19255107612 -8.19261550732 -8.19261550732 Force two-norm initial, final = 0.0271352 3.70898e-06 Force max component initial, final = 0.0264723 3.48867e-06 Final line search alpha, max atom move = 1 3.48867e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1342 | 6.1342 | 6.1342 | 0.0 | 94.17 Neigh | 0.062786 | 0.062786 | 0.062786 | 0.0 | 0.96 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 0.56 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.021238 | 0.021238 | 0.021238 | 0.0 | 0.33 Other | | 0.2592 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1174529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174529 -8.1922286 -8.1922286 0.70187178 -0.8004689 0.80739955 2.0986847 -8.1922286 0 1174600 -8.1922312 -8.1922312 -0.044567793 0.040169201 -0.086067935 -0.087804644 -8.1922312 0 1174700 -8.1922313 -8.1922313 0.065649589 0.063409124 0.10524886 0.028290787 -8.1922313 0 1174800 -8.1922313 -8.1922313 0.0041738915 0.001835367 0.03407772 -0.023391412 -8.1922313 0 1174900 -8.1922313 -8.1922313 -0.0041532447 -0.0086834052 -0.005249641 0.001473312 -8.1922313 0 1175000 -8.1922314 -8.1922314 -0.0033558953 -0.0069368824 0.0019716802 -0.0051024836 -8.1922314 0 1175100 -8.1922314 -8.1922314 0.00012917025 -4.4619301e-05 0.00046419175 -3.2061711e-05 -8.1922314 0 1175164 -8.1922314 -8.1922314 3.9607046e-05 6.0800539e-05 2.5669602e-07 5.7763904e-05 -8.1922314 0 Loop time of 10.1279 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19222858521 -8.19223135136 -8.19223135136 Force two-norm initial, final = 0.00652632 2.35131e-07 Force max component initial, final = 0.00563678 1.63312e-07 Final line search alpha, max atom move = 1 1.63312e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5897 | 9.5897 | 9.5897 | 0.0 | 94.69 Neigh | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 1.45 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.017729 | 0.017729 | 0.017729 | 0.0 | 0.18 Other | | 0.3718 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1175164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175164 -8.1896011 -8.1896011 4.8599264 -1.4974925 1.9315827 14.145689 -8.1896011 0 1175200 -8.189715 -8.189715 -1.2970169 -0.84275975 -0.048974938 -2.9993159 -8.189715 0 1175300 -8.1897206 -8.1897206 0.017758666 -0.012161729 0.0080120519 0.057425675 -8.1897206 0 1175400 -8.1897206 -8.1897206 -0.0074470567 -0.0072523469 0.0023444308 -0.017433254 -8.1897206 0 1175500 -8.1897206 -8.1897206 0.0074958087 0.0049030591 0.0050121964 0.012572171 -8.1897206 0 1175600 -8.1897206 -8.1897206 -0.0046494676 -0.0026233852 -0.0030092476 -0.0083157699 -8.1897206 0 1175700 -8.1897206 -8.1897206 -0.0011286568 -0.0014781953 -0.0013682238 -0.00053955133 -8.1897206 0 1175800 -8.1897206 -8.1897206 -0.00010904984 -0.00021727348 -0.00016662663 5.6750597e-05 -8.1897206 0 1175868 -8.1897206 -8.1897206 -6.225785e-07 3.090401e-07 4.0806451e-07 -2.5848401e-06 -8.1897206 0 Loop time of 11.3241 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1896011131 -8.18972064313 -8.18972064313 Force two-norm initial, final = 0.0394644 1.42821e-08 Force max component initial, final = 0.0379945 6.94238e-09 Final line search alpha, max atom move = 0.5 3.47119e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 94.29 Neigh | 0.072141 | 0.072141 | 0.072141 | 0.0 | 0.64 Comm | 0.16607 | 0.16607 | 0.16607 | 0.0 | 1.47 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.01 Other | | 0.4066 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1175868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175868 -8.1854308 -8.1854308 7.8833628 -2.2600728 2.7184799 23.191681 -8.1854308 0 1175900 -8.1857103 -8.1857103 0.23250359 0.43341636 0.89469039 -0.63059598 -8.1857103 0 1176000 -8.1857378 -8.1857378 -0.11109591 -0.14117899 -0.04740768 -0.14470106 -8.1857378 0 1176100 -8.1857385 -8.1857385 -0.0004829754 -0.053248543 0.0061058339 0.045693783 -8.1857385 0 1176200 -8.1857385 -8.1857385 0.093415226 0.10087057 0.15578004 0.023595068 -8.1857385 0 1176300 -8.1857386 -8.1857386 0.0026742646 0.0024903961 0.015153002 -0.0096206047 -8.1857386 0 1176400 -8.1857386 -8.1857386 0.0036671353 0.0028622338 0.00028146147 0.0078577106 -8.1857386 0 1176500 -8.1857386 -8.1857386 -0.0021260187 -0.0026012337 -0.0022380096 -0.0015388129 -8.1857386 0 1176600 -8.1857386 -8.1857386 -3.7391533e-05 0.0002114288 -2.176812e-05 -0.00030183528 -8.1857386 0 1176696 -8.1857386 -8.1857386 -2.441508e-05 -5.3116735e-05 3.2624852e-05 -5.2753358e-05 -8.1857386 0 Loop time of 13.2638 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1854307885 -8.18573855933 -8.18573855933 Force two-norm initial, final = 0.0645107 3.54061e-07 Force max component initial, final = 0.0623039 1.42764e-07 Final line search alpha, max atom move = 1 1.42764e-07 Iterations, force evaluations = 828 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.542 | 12.542 | 12.542 | 0.0 | 94.56 Neigh | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.17 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 0.98 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.01 Other | | 0.5677 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1176696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176696 -8.1806306 -8.1806306 9.5108049 -2.6510032 3.0622342 28.121184 -8.1806306 0 1176700 -8.1806943 -8.1806943 -14.152729 -23.823919 -25.909307 7.2750383 -8.1806943 0 1176800 -8.1810657 -8.1810657 -0.31425377 -0.2759234 -0.81389939 0.14706148 -8.1810657 0 1176900 -8.1810672 -8.1810672 0.10476657 0.10937841 0.1662395 0.038681795 -8.1810672 0 1177000 -8.1810673 -8.1810673 -0.01883741 -0.02401764 -0.012342775 -0.020151816 -8.1810673 0 1177100 -8.1810673 -8.1810673 0.0072044284 0.0091701477 0.0072986357 0.0051445018 -8.1810673 0 1177200 -8.1810673 -8.1810673 -6.3291486e-05 0.00016820678 -0.00011153626 -0.00024654499 -8.1810673 0 1177300 -8.1810673 -8.1810673 -4.8960727e-05 1.9111633e-08 -0.00023851159 9.1610296e-05 -8.1810673 0 1177400 -8.1810673 -8.1810673 -4.6236401e-08 2.9812672e-06 -2.8062585e-06 -3.1371789e-07 -8.1810673 0 1177402 -8.1810673 -8.1810673 -3.0415436e-10 -5.9613727e-09 5.1927663e-09 -1.438567e-10 -8.1810673 0 Loop time of 11.2831 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18063056258 -8.18106725802 -8.18106725802 Force two-norm initial, final = 0.0781209 1.84346e-09 Force max component initial, final = 0.0755713 4.55455e-10 Final line search alpha, max atom move = 0.5 2.27727e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 94.64 Neigh | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.91 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.97 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.19 Other | | 0.3701 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1177402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177402 -8.1758663 -8.1758663 9.8288122 -2.7749128 3.0184938 29.242855 -8.1758663 0 1177500 -8.1763284 -8.1763284 0.012496228 0.058026494 0.0093897941 -0.029927602 -8.1763284 0 1177600 -8.1763289 -8.1763289 0.014454057 -0.1275635 0.021404759 0.14952091 -8.1763289 0 1177700 -8.1763289 -8.1763289 -0.020451938 -0.0088424733 -0.02162192 -0.03089142 -8.1763289 0 1177800 -8.176329 -8.176329 -0.039560602 -0.057421663 -0.024199596 -0.037060546 -8.176329 0 1177900 -8.176329 -8.176329 0.00014339896 7.0060736e-05 0.00066196381 -0.00030182767 -8.176329 0 1178000 -8.176329 -8.176329 4.3348312e-05 6.6714941e-05 1.0486955e-05 5.2843041e-05 -8.176329 0 1178023 -8.176329 -8.176329 2.8631901e-05 4.7200916e-05 2.1838133e-05 1.6856653e-05 -8.176329 0 Loop time of 9.96701 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 = -8.17586631462 -8.17632898236 -8.17632898236 Force two-norm initial, final = 0.0811835 1.47218e-07 Force max component initial, final = 0.0786168 1.26964e-07 Final line search alpha, max atom move = 1 1.26964e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3492 | 9.3492 | 9.3492 | 0.0 | 93.80 Neigh | 0.043459 | 0.043459 | 0.043459 | 0.0 | 0.44 Comm | 0.10207 | 0.10207 | 0.10207 | 0.0 | 1.02 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.01 Other | | 0.4706 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1178023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178023 -8.1715106 -8.1715106 9.2294241 -2.7129808 2.7158985 27.685354 -8.1715106 0 1178100 -8.1719165 -8.1719165 1.7979708 1.607982 2.2983954 1.4875349 -8.1719165 0 1178200 -8.1719219 -8.1719219 -0.02620234 -0.060445855 -0.019425279 0.0012641142 -8.1719219 0 1178300 -8.171922 -8.171922 -0.013167776 -0.011381971 -0.035585753 0.0074643973 -8.171922 0 1178400 -8.1719221 -8.1719221 -0.002269619 -0.0067288684 0.0037837831 -0.0038637717 -8.1719221 0 1178500 -8.1719221 -8.1719221 -0.00049976919 -0.00065343679 1.3531242e-05 -0.00085940203 -8.1719221 0 1178600 -8.1719221 -8.1719221 0.00062446946 0.0013371161 -0.00041327117 0.00094956345 -8.1719221 0 1178700 -8.1719221 -8.1719221 7.0090077e-05 4.6516482e-05 -5.5883053e-05 0.0002196368 -8.1719221 0 1178800 -8.1719221 -8.1719221 5.5752965e-06 -1.3608271e-05 3.5043688e-05 -4.7095267e-06 -8.1719221 0 1178873 -8.1719221 -8.1719221 4.6681104e-07 8.7755302e-07 1.7796835e-06 -1.2568035e-06 -8.1719221 0 Loop time of 13.6608 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 = -8.17151062914 -8.1719220582 -8.1719220582 Force two-norm initial, final = 0.0768345 6.76459e-09 Force max component initial, final = 0.0744611 4.78826e-09 Final line search alpha, max atom move = 1 4.78826e-09 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 94.30 Neigh | 0.0505 | 0.0505 | 0.0505 | 0.0 | 0.37 Comm | 0.20453 | 0.20453 | 0.20453 | 0.0 | 1.50 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.01 Other | | 0.5216 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 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 : 1178873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178873 -8.1677421 -8.1677421 8.1074332 -2.5459665 2.3261767 24.542089 -8.1677421 0 1178900 -8.1680319 -8.1680319 -0.72205412 -1.0965166 -0.37161196 -0.6980338 -8.1680319 0 1179000 -8.1680644 -8.1680644 -0.2061059 -0.43088716 -0.17320424 -0.01422631 -8.1680644 0 1179100 -8.1680651 -8.1680651 -0.11335966 -0.080859675 -0.17927768 -0.079941627 -8.1680651 0 1179200 -8.1680655 -8.1680655 -0.10031133 -0.11889762 -0.037745938 -0.14429044 -8.1680655 0 1179300 -8.1680657 -8.1680657 0.023080407 -0.048791996 0.090706299 0.027326919 -8.1680657 0 1179400 -8.1680657 -8.1680657 0.0012155424 0.0020915304 -0.0014578591 0.0030129557 -8.1680657 0 1179425 -8.1680657 -8.1680657 -0.00029008942 -0.0014599274 0.00064706473 -5.7405637e-05 -8.1680657 0 Loop time of 8.90539 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 = -8.16774206754 -8.16806567097 -8.16806567097 Force two-norm initial, final = 0.0681209 4.41821e-06 Force max component initial, final = 0.0660344 3.9299e-06 Final line search alpha, max atom move = 1 3.9299e-06 Iterations, force evaluations = 552 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.364 | 8.364 | 8.364 | 0.0 | 93.92 Neigh | 0.094394 | 0.094394 | 0.094394 | 0.0 | 1.06 Comm | 0.14471 | 0.14471 | 0.14471 | 0.0 | 1.62 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.01 Other | | 0.3009 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1179425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179425 -8.1646313 -8.1646313 6.7395567 -2.2084005 1.8950217 20.532049 -8.1646313 0 1179500 -8.1648524 -8.1648524 -0.063482136 -0.84273974 1.243111 -0.5908177 -8.1648524 0 1179600 -8.1648585 -8.1648585 -0.16074745 0.25691509 -0.40588908 -0.33326836 -8.1648585 0 1179700 -8.1648592 -8.1648592 -0.21373493 -0.26586655 -0.049312365 -0.32602586 -8.1648592 0 1179800 -8.1648598 -8.1648598 0.1086943 0.003973142 0.002795809 0.31931394 -8.1648598 0 1179900 -8.1648598 -8.1648598 0.012015052 0.024280921 0.012645224 -0.00088098922 -8.1648598 0 1180000 -8.1648598 -8.1648598 -0.00037748745 -0.00064313758 -5.2224846e-05 -0.00043709993 -8.1648598 0 1180100 -8.1648598 -8.1648598 -2.2358023e-05 -7.7830062e-05 1.2729548e-05 -1.9735534e-06 -8.1648598 0 1180137 -8.1648598 -8.1648598 -7.0685025e-08 -1.5768207e-08 -2.0975121e-07 1.3464339e-08 -8.1648598 0 Loop time of 11.4254 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1646312555 -8.16485980935 -8.16485980935 Force two-norm initial, final = 0.0570009 2.25697e-08 Force max component initial, final = 0.0552655 5.55698e-09 Final line search alpha, max atom move = 0.5 2.77849e-09 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 92.66 Neigh | 0.04926 | 0.04926 | 0.04926 | 0.0 | 0.43 Comm | 0.22774 | 0.22774 | 0.22774 | 0.0 | 1.99 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.19 Other | | 0.54 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1180137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180137 -8.1621905 -8.1621905 5.2883137 -1.792413 1.4646039 16.19275 -8.1621905 0 1180200 -8.1623326 -8.1623326 -0.077125169 -0.022652089 -0.026487801 -0.18223562 -8.1623326 0 1180300 -8.1623342 -8.1623342 -0.066802814 0.0078964891 -0.31194342 0.10363849 -8.1623342 0 1180400 -8.1623348 -8.1623348 0.0022207084 0.0032784329 -0.0049619688 0.0083456612 -8.1623348 0 1180500 -8.1623348 -8.1623348 -0.00032750195 -0.00011804978 0.0015241821 -0.0023886382 -8.1623348 0 1180600 -8.1623348 -8.1623348 5.8002808e-06 4.2834346e-06 2.5971071e-06 1.0520301e-05 -8.1623348 0 1180665 -8.1623348 -8.1623348 -3.1194918e-07 1.8737258e-07 -1.1498441e-07 -1.0082357e-06 -8.1623348 0 Loop time of 8.45394 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16219050962 -8.16233479134 -8.16233479134 Force two-norm initial, final = 0.0449636 4.9853e-09 Force max component initial, final = 0.0435996 2.7147e-09 Final line search alpha, max atom move = 1 2.7147e-09 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9939 | 7.9939 | 7.9939 | 0.0 | 94.56 Neigh | 0.02591 | 0.02591 | 0.02591 | 0.0 | 0.31 Comm | 0.061334 | 0.061334 | 0.061334 | 0.0 | 0.73 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.3716 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1180665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180665 -8.1604193 -8.1604193 3.8072944 -1.3514639 1.0429678 11.730379 -8.1604193 0 1180700 -8.1604921 -8.1604921 0.17059149 -0.68213023 0.46401648 0.72988821 -8.1604921 0 1180800 -8.1604965 -8.1604965 0.012932291 -0.0024358016 0.12780075 -0.086568075 -8.1604965 0 1180900 -8.1604966 -8.1604966 -0.0049763587 -0.026958061 -0.0023456864 0.014374671 -8.1604966 0 1181000 -8.1604966 -8.1604966 0.00020405019 0.00013364753 0.00056074509 -8.2242034e-05 -8.1604966 0 1181020 -8.1604966 -8.1604966 -9.6231869e-07 -6.3267651e-06 -2.623726e-06 6.0635351e-06 -8.1604966 0 Loop time of 5.6785 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 = -8.1604193209 -8.16049657936 -8.16049657936 Force two-norm initial, final = 0.0325898 3.60341e-07 Force max component initial, final = 0.0315927 6.79962e-08 Final line search alpha, max atom move = 0.5 3.39981e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2182 | 5.2182 | 5.2182 | 0.0 | 91.89 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.46 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 1.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.01 Other | | 0.3217 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1181020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181020 -8.159306 -8.159306 2.363444 -0.90385332 0.62316621 7.3710192 -8.159306 0 1181100 -8.1593364 -8.1593364 -0.062043166 -0.023177232 -0.12916733 -0.033784936 -8.1593364 0 1181200 -8.1593366 -8.1593366 -0.020965227 -0.02497713 -0.022645132 -0.015273418 -8.1593366 0 1181300 -8.1593367 -8.1593367 -0.031974077 -0.04633853 -0.027580892 -0.02200281 -8.1593367 0 1181400 -8.159337 -8.159337 0.030187786 -0.29435305 0.10795612 0.27696029 -8.159337 0 1181500 -8.1593371 -8.1593371 -0.0014536783 0.0011851158 -0.0018672154 -0.0036789353 -8.1593371 0 1181600 -8.1593371 -8.1593371 -0.0038528302 -0.0071734735 -0.0049942645 0.00060924752 -8.1593371 0 1181700 -8.1593371 -8.1593371 -0.00017099073 -8.7964172e-05 -0.00017129704 -0.00025371098 -8.1593371 0 1181800 -8.1593371 -8.1593371 -1.9358606e-05 -1.5238316e-05 -4.7476429e-05 4.6389279e-06 -8.1593371 0 1181863 -8.1593371 -8.1593371 5.6920151e-07 5.9782425e-07 9.7807248e-07 1.317078e-07 -8.1593371 0 Loop time of 13.4172 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15930603234 -8.15933708309 -8.15933708309 Force two-norm initial, final = 0.0204893 4.80227e-09 Force max component initial, final = 0.0198558 2.63499e-09 Final line search alpha, max atom move = 1 2.63499e-09 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 92.63 Neigh | 0.0054281 | 0.0054281 | 0.0054281 | 0.0 | 0.04 Comm | 0.26033 | 0.26033 | 0.26033 | 0.0 | 1.94 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.01 Other | | 0.7204 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1181863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181863 -8.1588409 -8.1588409 1.000627 -0.38554832 0.26302825 3.1244011 -8.1588409 0 1181900 -8.1588463 -8.1588463 -0.20802787 -0.12412684 -0.015072879 -0.4848839 -8.1588463 0 1182000 -8.1588466 -8.1588466 -0.011872606 0.002393829 -0.030901003 -0.0071106444 -8.1588466 0 1182100 -8.1588466 -8.1588466 -0.0013705104 -0.0029452909 0.00037065819 -0.0015368985 -8.1588466 0 1182200 -8.1588466 -8.1588466 -0.0018678068 0.002834236 -0.0045696916 -0.0038679649 -8.1588466 0 1182300 -8.1588466 -8.1588466 2.1308843e-05 8.3095707e-05 0.00021348153 -0.00023265071 -8.1588466 0 1182400 -8.1588466 -8.1588466 7.7561386e-05 -7.9234312e-05 1.1442736e-05 0.00030047573 -8.1588466 0 1182474 -8.1588466 -8.1588466 -6.3121898e-05 -1.5170238e-05 0.00011078444 -0.0002849799 -8.1588466 0 Loop time of 9.70788 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15884085133 -8.1588465611 -8.1588465611 Force two-norm initial, final = 0.00868709 8.4076e-07 Force max component initial, final = 0.00841743 7.67762e-07 Final line search alpha, max atom move = 1 7.67762e-07 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8441 | 8.8441 | 8.8441 | 0.0 | 91.10 Neigh | 0.018985 | 0.018985 | 0.018985 | 0.0 | 0.20 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 1.25 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.22 Other | | 0.7018 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1182474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182474 -8.1590176 -8.1590176 -0.39595593 0.035767227 -0.084744962 -1.1388901 -8.1590176 0 1182500 -8.1590182 -8.1590182 -0.11579912 -0.14622794 -0.14973467 -0.05143474 -8.1590182 0 1182600 -8.1590183 -8.1590183 -0.0066958936 0.01440358 -0.010835885 -0.023655375 -8.1590183 0 1182700 -8.1590183 -8.1590183 0.006080221 0.015078516 0.0038995406 -0.00073739361 -8.1590183 0 1182800 -8.1590183 -8.1590183 0.0009688433 0.00063917485 0.00049179921 0.0017755559 -8.1590183 0 1182900 -8.1590183 -8.1590183 -0.002474836 -0.0038194565 -0.0039254123 0.00032036072 -8.1590183 0 1183000 -8.1590183 -8.1590183 -2.7926949e-06 -2.0149081e-05 -2.2223311e-05 3.3994307e-05 -8.1590183 0 1183061 -8.1590183 -8.1590183 8.1461603e-07 -4.0953044e-07 -6.5399438e-08 2.918778e-06 -8.1590183 0 Loop time of 9.32518 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15901764887 -8.15901831869 -8.15901831869 Force two-norm initial, final = 0.00312981 1.34442e-08 Force max component initial, final = 0.00306844 7.86388e-09 Final line search alpha, max atom move = 1 7.86388e-09 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6912 | 8.6912 | 8.6912 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 1.47 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.23 Other | | 0.4756 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1183061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183061 -8.1598356 -8.1598356 -1.6913369 0.5161496 -0.42072854 -5.1694317 -8.1598356 0 1183100 -8.1598504 -8.1598504 -0.034134464 -0.0033397342 -0.13251232 0.033448661 -8.1598504 0 1183200 -8.1598511 -8.1598511 -0.018307742 -0.011615925 0.019940483 -0.063247783 -8.1598511 0 1183300 -8.1598512 -8.1598512 0.049878245 0.1117052 0.038075233 -0.00014569508 -8.1598512 0 1183400 -8.1598512 -8.1598512 0.027156131 0.021194579 -0.0090010343 0.069274848 -8.1598512 0 1183500 -8.1598512 -8.1598512 0.00066243535 0.0002669748 9.7665518e-05 0.0016226657 -8.1598512 0 1183518 -8.1598512 -8.1598512 5.0117995e-05 -0.00020509422 -0.00023551303 0.00059096124 -8.1598512 0 Loop time of 7.27269 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1598356498 -8.15985121413 -8.15985121413 Force two-norm initial, final = 0.014317 2.63718e-06 Force max component initial, final = 0.0139274 1.59216e-06 Final line search alpha, max atom move = 1 1.59216e-06 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9028 | 6.9028 | 6.9028 | 0.0 | 94.91 Neigh | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.02 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 1.58 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.2522 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1183518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183518 -8.1613037 -8.1613037 -2.9630045 0.95503465 -0.76443398 -9.0796142 -8.1613037 0 1183600 -8.161353 -8.161353 -0.049765384 0.14325885 -0.2301642 -0.062390804 -8.161353 0 1183700 -8.1613533 -8.1613533 0.00033535024 0.0043473408 0.0024226699 -0.00576396 -8.1613533 0 1183800 -8.1613533 -8.1613533 -2.4728895e-06 2.3019674e-06 -5.7814604e-05 4.8093968e-05 -8.1613533 0 1183874 -8.1613533 -8.1613533 -2.9206808e-07 -5.5734239e-07 4.3884922e-07 -7.5771108e-07 -8.1613533 0 Loop time of 5.72198 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16130368188 -8.16135328202 -8.16135328202 Force two-norm initial, final = 0.0251753 5.91131e-08 Force max component initial, final = 0.0244599 1.39695e-08 Final line search alpha, max atom move = 0.5 6.98477e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4367 | 5.4367 | 5.4367 | 0.0 | 95.01 Neigh | 0.024757 | 0.024757 | 0.024757 | 0.0 | 0.43 Comm | 0.050555 | 0.050555 | 0.050555 | 0.0 | 0.88 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.2091 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1183874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183874 -8.1634355 -8.1634355 -4.2178629 1.3319244 -1.1236061 -12.861907 -8.1634355 0 1183900 -8.1635272 -8.1635272 0.25236653 0.13831797 0.42963727 0.18914434 -8.1635272 0 1184000 -8.1635371 -8.1635371 -0.05991031 0.022604932 -0.027791861 -0.174544 -8.1635371 0 1184100 -8.1635373 -8.1635373 0.036579974 0.062854836 0.082219878 -0.035334791 -8.1635373 0 1184200 -8.1635374 -8.1635374 0.015128366 0.0081801188 -0.036442447 0.073647426 -8.1635374 0 1184300 -8.1635374 -8.1635374 0.0020736233 0.0030201272 -0.00015265001 0.0033533928 -8.1635374 0 1184400 -8.1635374 -8.1635374 1.70883e-05 2.6355319e-05 4.00105e-05 -1.510092e-05 -8.1635374 0 1184409 -8.1635374 -8.1635374 7.7975262e-06 -9.4418048e-06 5.4044637e-07 3.2293937e-05 -8.1635374 0 Loop time of 8.55074 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16343546823 -8.16353742945 -8.16353742945 Force two-norm initial, final = 0.0356717 2.20892e-07 Force max component initial, final = 0.0346436 8.69842e-08 Final line search alpha, max atom move = 1 8.69842e-08 Iterations, force evaluations = 535 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0183 | 8.0183 | 8.0183 | 0.0 | 93.77 Neigh | 0.027495 | 0.027495 | 0.027495 | 0.0 | 0.32 Comm | 0.15955 | 0.15955 | 0.15955 | 0.0 | 1.87 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.25 Other | | 0.3236 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1184409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184409 -8.1662383 -8.1662383 -5.3917808 1.7111046 -1.4528164 -16.433631 -8.1662383 0 1184500 -8.1664083 -8.1664083 0.28260597 0.2220497 0.31494546 0.31082275 -8.1664083 0 1184600 -8.1664084 -8.1664084 0.032066212 0.0057411735 0.045567131 0.044890331 -8.1664084 0 1184700 -8.1664085 -8.1664085 0.018541919 0.010600734 0.042211768 0.0028132551 -8.1664085 0 1184800 -8.1664085 -8.1664085 -0.003118052 0.0043943548 -0.0093028753 -0.0044456355 -8.1664085 0 1184900 -8.1664085 -8.1664085 -0.00037182693 -0.00084390843 0.0001851595 -0.00045673187 -8.1664085 0 1184996 -8.1664085 -8.1664085 -0.00027644374 -0.00078519361 -0.00045513306 0.00041099546 -8.1664085 0 Loop time of 9.31759 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16623828712 -8.16640848191 -8.16640848191 Force two-norm initial, final = 0.0455883 2.68731e-06 Force max component initial, final = 0.0442539 2.11374e-06 Final line search alpha, max atom move = 1 2.11374e-06 Iterations, force evaluations = 587 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.385 | 8.385 | 8.385 | 0.0 | 89.99 Neigh | 0.028765 | 0.028765 | 0.028765 | 0.0 | 0.31 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 1.56 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.01 Other | | 0.7571 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1184996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184996 -8.1697001 -8.1697001 -6.4974406 2.0229799 -1.7920739 -19.723228 -8.1697001 0 1185000 -8.1698075 -8.1698075 -1.1020775 2.8501935 17.177726 -23.334152 -8.1698075 0 1185100 -8.1699415 -8.1699415 0.0064447952 0.18065466 -0.76384872 0.60252845 -8.1699415 0 1185200 -8.1699457 -8.1699457 0.29835612 0.24385297 0.4227149 0.2285005 -8.1699457 0 1185300 -8.1699474 -8.1699474 0.13463752 0.17795973 -0.069980336 0.29593316 -8.1699474 0 1185400 -8.1699492 -8.1699492 -0.067383782 -0.045025582 -0.042600824 -0.11452494 -8.1699492 0 1185500 -8.1699496 -8.1699496 -0.075608272 -0.018178082 -0.13510806 -0.073538673 -8.1699496 0 1185600 -8.1699498 -8.1699498 -0.068836852 -0.095761315 -0.054925988 -0.055823253 -8.1699498 0 1185700 -8.1699499 -8.1699499 0.003959196 -0.15968656 0.094234821 0.077329325 -8.1699499 0 1185800 -8.1699499 -8.1699499 -0.0005962628 -0.00091178919 -0.00048283504 -0.00039416417 -8.1699499 0 1185846 -8.1699499 -8.1699499 0.00049023477 0.0011875215 0.00045681877 -0.00017363594 -8.1699499 0 Loop time of 13.5228 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16970009577 -8.16994990449 -8.16994990449 Force two-norm initial, final = 0.0547183 3.47645e-06 Force max component initial, final = 0.0530969 3.19564e-06 Final line search alpha, max atom move = 1 3.19564e-06 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 95.13 Neigh | 0.052939 | 0.052939 | 0.052939 | 0.0 | 0.39 Comm | 0.17182 | 0.17182 | 0.17182 | 0.0 | 1.27 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.01 Other | | 0.4316 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1185846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185846 -8.1737677 -8.1737677 -7.4692842 2.2007363 -2.1158541 -22.492735 -8.1737677 0 1185900 -8.1740914 -8.1740914 0.017273937 -0.057364121 -0.07146436 0.18065029 -8.1740914 0 1186000 -8.1740986 -8.1740986 0.051006023 0.013330155 0.093437459 0.046250454 -8.1740986 0 1186100 -8.1740988 -8.1740988 -0.016537346 0.0044109624 0.0042694527 -0.058292453 -8.1740988 0 1186200 -8.1740989 -8.1740989 -2.6103365e-06 5.6406256e-05 5.1018615e-05 -0.00011525588 -8.1740989 0 1186300 -8.1740989 -8.1740989 0.0002710928 -8.3200675e-06 0.00016881105 0.00065278741 -8.1740989 0 1186400 -8.1740989 -8.1740989 -3.3351827e-06 -5.0902787e-07 -8.0523363e-06 -1.4441838e-06 -8.1740989 0 1186449 -8.1740989 -8.1740989 -3.5873495e-06 -2.9167626e-06 -7.1119698e-06 -7.3331595e-07 -8.1740989 0 Loop time of 9.60871 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 = -8.1737677173 -8.17409888302 -8.17409888302 Force two-norm initial, final = 0.0623935 2.10821e-08 Force max component initial, final = 0.0605317 1.91329e-08 Final line search alpha, max atom move = 1 1.91329e-08 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2089 | 9.2089 | 9.2089 | 0.0 | 95.84 Neigh | 0.13066 | 0.13066 | 0.13066 | 0.0 | 1.36 Comm | 0.039991 | 0.039991 | 0.039991 | 0.0 | 0.42 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.2276 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1186449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186449 -8.1783075 -8.1783075 -8.1541339 2.2673519 -2.4004448 -24.329309 -8.1783075 0 1186500 -8.1786875 -8.1786875 1.4049171 0.44968953 2.0827781 1.6822837 -8.1786875 0 1186600 -8.1787001 -8.1787001 0.33069863 0.01081009 0.56560639 0.41567941 -8.1787001 0 1186700 -8.1787012 -8.1787012 -0.19548956 -0.2475241 -0.05519214 -0.28375246 -8.1787012 0 1186800 -8.1787019 -8.1787019 0.040179509 0.020541234 0.056129646 0.043867648 -8.1787019 0 1186900 -8.1787023 -8.1787023 0.0072775383 0.0025703624 0.0087425603 0.010519692 -8.1787023 0 1187000 -8.1787023 -8.1787023 -0.0064385573 -0.010751936 0.0012083804 -0.0097721165 -8.1787023 0 1187100 -8.1787023 -8.1787023 -4.295729e-06 -0.00035054149 0.00016336123 0.00017429307 -8.1787023 0 1187165 -8.1787023 -8.1787023 7.8438296e-06 1.8578578e-06 1.4630053e-05 7.043578e-06 -8.1787023 0 Loop time of 11.4185 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17830752388 -8.17870229275 -8.17870229275 Force two-norm initial, final = 0.0674943 7.72875e-08 Force max component initial, final = 0.0654484 3.93423e-08 Final line search alpha, max atom move = 1 3.93423e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 94.78 Neigh | 0.076006 | 0.076006 | 0.076006 | 0.0 | 0.67 Comm | 0.20378 | 0.20378 | 0.20378 | 0.0 | 1.78 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.3139 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187165 -8.1830513 -8.1830513 -8.3051319 2.2706911 -2.5559498 -24.630137 -8.1830513 0 1187200 -8.1834289 -8.1834289 -0.43024358 0.19937241 0.71264367 -2.2027468 -8.1834289 0 1187300 -8.1834615 -8.1834615 0.28502631 0.31636956 0.25635895 0.28235042 -8.1834615 0 1187400 -8.183462 -8.183462 -0.017118754 -0.028149931 -0.035213043 0.012006712 -8.183462 0 1187500 -8.1834621 -8.1834621 -0.027488725 -0.0089806108 -0.0036297738 -0.069855792 -8.1834621 0 1187600 -8.1834621 -8.1834621 -0.0031572077 -0.0089882332 0.0060876346 -0.0065710245 -8.1834621 0 1187700 -8.1834621 -8.1834621 -0.0024158102 0.0013308646 -0.0037056896 -0.0048726057 -8.1834621 0 1187800 -8.1834621 -8.1834621 0.00031921223 3.7203913e-05 0.00034119794 0.00057923485 -8.1834621 0 1187900 -8.1834621 -8.1834621 2.9270408e-05 3.3193496e-05 5.0665133e-05 3.9525942e-06 -8.1834621 0 1187925 -8.1834621 -8.1834621 -4.0423522e-05 -3.5632565e-05 -5.7364747e-05 -2.8273254e-05 -8.1834621 0 Loop time of 12.0858 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 = -8.18305127553 -8.18346211561 -8.18346211561 Force two-norm initial, final = 0.0683649 3.24203e-07 Force max component initial, final = 0.0662299 1.542e-07 Final line search alpha, max atom move = 1 1.542e-07 Iterations, force evaluations = 760 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 93.17 Neigh | 0.14092 | 0.14092 | 0.14092 | 0.0 | 1.17 Comm | 0.21329 | 0.21329 | 0.21329 | 0.0 | 1.76 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.042327 | 0.042327 | 0.042327 | 0.0 | 0.35 Other | | 0.4288 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187925 -8.1875269 -8.1875269 -7.68073 2.1127182 -2.5284082 -22.6265 -8.1875269 0 1188000 -8.1878614 -8.1878614 0.089369565 0.16612743 -0.22396297 0.32594424 -8.1878614 0 1188100 -8.1878696 -8.1878696 0.045151331 -0.34692206 0.19072908 0.29164697 -8.1878696 0 1188200 -8.1878731 -8.1878731 -0.29317978 -0.15243458 -0.36576881 -0.36133596 -8.1878731 0 1188300 -8.1878752 -8.1878752 0.068556573 0.098743584 -0.40163554 0.50856168 -8.1878752 0 1188400 -8.1878756 -8.1878756 0.014820597 0.0087245315 0.0019871988 0.033750062 -8.1878756 0 1188500 -8.1878756 -8.1878756 -0.00049769785 -4.981589e-05 8.0062692e-05 -0.0015233404 -8.1878756 0 1188600 -8.1878756 -8.1878756 1.65285e-06 -5.0752791e-06 -3.3191373e-06 1.3352966e-05 -8.1878756 0 1188631 -8.1878756 -8.1878756 -2.8615463e-10 -3.9094924e-07 4.5005887e-07 -5.9968094e-08 -8.1878756 0 Loop time of 11.2842 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18752694359 -8.18787558495 -8.18787558495 Force two-norm initial, final = 0.062864 8.88328e-09 Force max component initial, final = 0.060817 2.2697e-09 Final line search alpha, max atom move = 0.5 1.13485e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 91.20 Neigh | 0.017868 | 0.017868 | 0.017868 | 0.0 | 0.16 Comm | 0.3094 | 0.3094 | 0.3094 | 0.0 | 2.74 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.01 Other | | 0.6636 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188631 -8.1910248 -8.1910248 -5.8960571 1.7007097 -2.1492598 -17.239621 -8.1910248 0 1188700 -8.1912239 -8.1912239 0.22958093 0.60366509 -0.048052378 0.13313009 -8.1912239 0 1188800 -8.1912253 -8.1912253 0.030786492 0.027024672 0.078784522 -0.013449719 -8.1912253 0 1188900 -8.1912258 -8.1912258 0.057905449 0.0061209534 0.25016613 -0.082570738 -8.1912258 0 1189000 -8.1912259 -8.1912259 -0.015076547 -0.0096334756 -0.021051366 -0.014544801 -8.1912259 0 1189100 -8.191226 -8.191226 0.0073421349 0.0089178076 0.0084533942 0.0046552029 -8.191226 0 1189200 -8.191226 -8.191226 0.00013294339 0.001359026 -0.0011206149 0.00016041911 -8.191226 0 1189300 -8.191226 -8.191226 -0.00045785914 -0.00059588014 -0.00050064327 -0.00027705402 -8.191226 0 1189400 -8.191226 -8.191226 -6.6195057e-05 -0.00012991801 -0.00013517503 6.6507871e-05 -8.191226 0 1189500 -8.191226 -8.191226 -6.5993022e-06 -2.0235596e-05 3.4537526e-06 -3.0160637e-06 -8.191226 0 1189575 -8.191226 -8.191226 6.1706993e-07 -8.6036501e-07 1.3656737e-06 1.3459011e-06 -8.191226 0 Loop time of 14.9877 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 = -8.19102481888 -8.19122597017 -8.19122597017 Force two-norm initial, final = 0.0479971 5.66522e-09 Force max component initial, final = 0.0463208 3.66868e-09 Final line search alpha, max atom move = 1 3.66868e-09 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 92.31 Neigh | 0.04637 | 0.04637 | 0.04637 | 0.0 | 0.31 Comm | 0.33021 | 0.33021 | 0.33021 | 0.0 | 2.20 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.022331 | 0.022331 | 0.022331 | 0.0 | 0.15 Other | | 0.7534 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 1189575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189575 -8.1927025 -8.1927025 -2.7398899 1.1827988 -1.3797607 -8.0227079 -8.1927025 0 1189600 -8.1927405 -8.1927405 -0.22904699 -0.31477817 0.15599242 -0.52835521 -8.1927405 0 1189700 -8.1927451 -8.1927451 -0.0068621976 -0.064768148 0.088019867 -0.043838312 -8.1927451 0 1189800 -8.1927452 -8.1927452 0.0041845075 -0.002136991 0.0089428294 0.005747684 -8.1927452 0 1189900 -8.1927452 -8.1927452 -0.00056975715 -0.00017353632 -0.00027162487 -0.0012641103 -8.1927452 0 Loop time of 5.17877 on 1 procs for 325 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1927024954 -8.19274517735 -8.19274517735 Force two-norm initial, final = 0.022611 3.51219e-06 Force max component initial, final = 0.0215502 3.39571e-06 Final line search alpha, max atom move = 1 3.39571e-06 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8665 | 4.8665 | 4.8665 | 0.0 | 93.97 Neigh | 0.065219 | 0.065219 | 0.065219 | 0.0 | 1.26 Comm | 0.094226 | 0.094226 | 0.094226 | 0.0 | 1.82 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.01 Other | | 0.152 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1189900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189900 -8.1919738 -8.1919738 1.4393525 0.54280442 -0.28938664 4.0646396 -8.1919738 0 1190000 -8.1919838 -8.1919838 0.023294782 -0.026170554 0.042592398 0.053462501 -8.1919838 0 1190100 -8.1919839 -8.1919839 0.017769304 -0.0063081948 0.052308401 0.0073077063 -8.1919839 0 1190200 -8.1919839 -8.1919839 0.0052811081 0.021212905 -0.00089646994 -0.0044731107 -8.1919839 0 1190300 -8.1919839 -8.1919839 -0.0015560323 -0.003360888 -0.0017917233 0.00048451439 -8.1919839 0 1190400 -8.1919839 -8.1919839 -0.00048865559 0.00029294816 -0.00027828067 -0.0014806343 -8.1919839 0 1190500 -8.1919839 -8.1919839 0.00047138617 0.00083550982 0.00030844513 0.00027020358 -8.1919839 0 1190600 -8.1919839 -8.1919839 1.3295647e-05 -5.5573346e-05 3.5981274e-05 5.9479013e-05 -8.1919839 0 1190700 -8.1919839 -8.1919839 -6.2891818e-06 -6.0748194e-06 -5.8238527e-06 -6.9688733e-06 -8.1919839 0 1190782 -8.1919839 -8.1919839 2.064339e-06 9.561166e-07 3.9252693e-07 4.8443734e-06 -8.1919839 0 Loop time of 13.9524 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19197377184 -8.19198394904 -8.19198394904 Force two-norm initial, final = 0.0112999 1.38926e-08 Force max component initial, final = 0.010917 1.3011e-08 Final line search alpha, max atom move = 1 1.3011e-08 Iterations, force evaluations = 882 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.249 | 13.249 | 13.249 | 0.0 | 94.96 Neigh | 0.0028617 | 0.0028617 | 0.0028617 | 0.0 | 0.02 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.06 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.01 Other | | 0.5506 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1190782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190782 -8.1889436 -8.1889436 5.6498409 -0.2059913 0.85569918 16.299815 -8.1889436 0 1190800 -8.1890814 -8.1890814 -0.26684372 -0.37465784 -0.26940085 -0.15647248 -8.1890814 0 1190900 -8.1891002 -8.1891002 -0.1376249 -0.12692592 -0.09373688 -0.19221191 -8.1891002 0 1191000 -8.1891003 -8.1891003 -0.023942738 -0.07805536 -0.023877522 0.030104667 -8.1891003 0 1191100 -8.1891003 -8.1891003 0.015103957 0.011340031 0.011206079 0.022765762 -8.1891003 0 1191200 -8.1891003 -8.1891003 -0.0041226579 -0.0075606317 -0.0011511542 -0.0036561877 -8.1891003 0 1191300 -8.1891003 -8.1891003 -0.00077006449 0.00051486906 0.00056735625 -0.0033924188 -8.1891003 0 1191400 -8.1891003 -8.1891003 0.0023327203 0.0021551958 0.0028775484 0.0019654167 -8.1891003 0 1191500 -8.1891003 -8.1891003 0.0020000378 5.4221399e-05 0.0018980967 0.0040477954 -8.1891003 0 1191594 -8.1891003 -8.1891003 -9.5900817e-06 -6.5966973e-06 -1.1186868e-05 -1.098668e-05 -8.1891003 0 Loop time of 12.9533 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 = -8.18894360231 -8.1891003372 -8.1891003372 Force two-norm initial, final = 0.0449036 6.06128e-08 Force max component initial, final = 0.0437812 3.00538e-08 Final line search alpha, max atom move = 1 3.00538e-08 Iterations, force evaluations = 812 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.181 | 12.181 | 12.181 | 0.0 | 94.04 Neigh | 0.065434 | 0.065434 | 0.065434 | 0.0 | 0.51 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 1.19 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.16 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.01 Other | | 0.5309 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191594 -8.1843857 -8.1843857 8.7459013 -1.0664881 1.7391068 25.565085 -8.1843857 0 1191600 -8.1846304 -8.1846304 -5.4381189 -8.5151944 -6.1968241 -1.6023381 -8.1846304 0 1191700 -8.1847522 -8.1847522 0.09941147 -0.0047269186 -0.11492129 0.41788262 -8.1847522 0 1191800 -8.1847541 -8.1847541 0.128524 0.16113285 0.12608964 0.098349519 -8.1847541 0 1191900 -8.1847544 -8.1847544 -0.029192607 0.053591065 0.018811628 -0.15998052 -8.1847544 0 1192000 -8.1847545 -8.1847545 -0.018605866 0.0059648059 -0.03665017 -0.025132234 -8.1847545 0 1192100 -8.1847545 -8.1847545 -0.020911903 -0.015276081 -0.033103624 -0.014356004 -8.1847545 0 1192200 -8.1847545 -8.1847545 0.0021653942 -0.016765163 0.018006948 0.0052543979 -8.1847545 0 1192300 -8.1847545 -8.1847545 0.00095755368 0.0004985446 0.0014889999 0.00088511654 -8.1847545 0 1192400 -8.1847545 -8.1847545 0.0018811048 -0.00032179954 0.0044752381 0.001489876 -8.1847545 0 1192500 -8.1847545 -8.1847545 0.00073524966 -0.00024076389 0.0017948036 0.00065170928 -8.1847545 0 1192600 -8.1847545 -8.1847545 0.00046612875 0.0001066528 0.00092064582 0.00037108764 -8.1847545 0 1192699 -8.1847545 -8.1847545 -7.7585206e-06 -8.1633716e-06 -2.1718397e-05 6.6062072e-06 -8.1847545 0 Loop time of 17.5785 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18438566258 -8.18475453708 -8.18475453708 Force two-norm initial, final = 0.0705453 6.69773e-08 Force max component initial, final = 0.0686835 5.83664e-08 Final line search alpha, max atom move = 1 5.83664e-08 Iterations, force evaluations = 1105 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.664 | 16.664 | 16.664 | 0.0 | 94.80 Neigh | 0.090758 | 0.090758 | 0.090758 | 0.0 | 0.52 Comm | 0.17707 | 0.17707 | 0.17707 | 0.0 | 1.01 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.022698 | 0.022698 | 0.022698 | 0.0 | 0.13 Other | | 0.6234 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1192699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192699 -8.1792275 -8.1792275 10.299525 -1.822553 2.2026938 30.518433 -8.1792275 0 1192700 -8.1792522 -8.1792522 -6.1142012 -8.1551916 -6.7103882 -3.4770239 -8.1792522 0 1192800 -8.1797347 -8.1797347 -0.29050253 -0.25627129 -0.29307777 -0.32215851 -8.1797347 0 1192900 -8.1797357 -8.1797357 -0.020143778 0.014084059 -0.027502951 -0.047012442 -8.1797357 0 1193000 -8.1797358 -8.1797358 0.0052006642 -0.0057986717 0.011803498 0.0095971669 -8.1797358 0 1193100 -8.1797358 -8.1797358 0.0024289601 0.0010544784 0.0042938404 0.0019385615 -8.1797358 0 1193192 -8.1797358 -8.1797358 -5.0601946e-05 -0.00064441492 0.00027959787 0.00021301122 -8.1797358 0 Loop time of 7.8719 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 = -8.17922747479 -8.17973576893 -8.17973576893 Force two-norm initial, final = 0.0843028 2.13718e-06 Force max component initial, final = 0.0820205 1.73289e-06 Final line search alpha, max atom move = 1 1.73289e-06 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5396 | 7.5396 | 7.5396 | 0.0 | 95.78 Neigh | 0.022996 | 0.022996 | 0.022996 | 0.0 | 0.29 Comm | 0.096697 | 0.096697 | 0.096697 | 0.0 | 1.23 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.2114 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1193192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193192 -8.174136 -8.174136 10.573345 -2.2131629 2.2822532 31.650946 -8.174136 0 1193200 -8.1744969 -8.1744969 -1.22969 0.48106734 -0.54628307 -3.6238543 -8.1744969 0 1193300 -8.1746683 -8.1746683 0.24718531 0.1092849 0.24051847 0.39175256 -8.1746683 0 1193400 -8.1746705 -8.1746705 -0.10264616 -0.20249036 -0.12530895 0.019860834 -8.1746705 0 1193500 -8.1746711 -8.1746711 -0.086964535 -0.063724034 -0.11054557 -0.086623999 -8.1746711 0 1193600 -8.1746714 -8.1746714 0.0032964637 0.0045249578 0.021666184 -0.01630175 -8.1746714 0 1193700 -8.1746714 -8.1746714 0.0011760793 -0.0059194373 0.0090136066 0.00043406876 -8.1746714 0 1193800 -8.1746714 -8.1746714 0.0023080255 0.0028624891 0.0030250327 0.0010365547 -8.1746714 0 1193900 -8.1746714 -8.1746714 -0.0019771887 -0.0020778337 -0.0018552467 -0.0019984858 -8.1746714 0 1193974 -8.1746714 -8.1746714 2.4435718e-05 1.7995768e-05 9.6056591e-05 -4.0745206e-05 -8.1746714 0 Loop time of 12.5132 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17413604388 -8.17467142857 -8.17467142857 Force two-norm initial, final = 0.087472 3.00081e-07 Force max component initial, final = 0.0851009 2.58372e-07 Final line search alpha, max atom move = 1 2.58372e-07 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.731 | 11.731 | 11.731 | 0.0 | 93.75 Neigh | 0.065142 | 0.065142 | 0.065142 | 0.0 | 0.52 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 0.86 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.01 Other | | 0.6073 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1193974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193974 -8.1771891 -8.1771891 -4.8638938 -0.99992641 0.86497208 -14.456727 -8.1771891 0 1194000 -8.1773085 -8.1773085 0.22483587 0.49081647 0.10434856 0.079342602 -8.1773085 0 1194100 -8.1773207 -8.1773207 0.51944069 0.60606686 0.69693865 0.25531656 -8.1773207 0 1194200 -8.1773218 -8.1773218 0.016750559 0.23583044 -0.00053801467 -0.18504074 -8.1773218 0 1194300 -8.1773226 -8.1773226 -0.040626028 0.071160753 -0.20555193 0.012513089 -8.1773226 0 1194400 -8.1773232 -8.1773232 -0.0088080316 -0.012649555 0.045503965 -0.059278505 -8.1773232 0 1194500 -8.1773232 -8.1773232 -0.00037483089 -0.00032210871 -0.00055004301 -0.00025234095 -8.1773232 0 1194600 -8.1773232 -8.1773232 -1.4694285e-05 3.7528783e-05 -7.0858131e-05 -1.0753509e-05 -8.1773232 0 1194700 -8.1773232 -8.1773232 2.0977158e-07 2.0164324e-07 2.2088055e-07 2.0679094e-07 -8.1773232 0 1194788 -8.1773232 -8.1773232 2.5522093e-08 5.238203e-08 6.0597416e-08 -3.6413167e-08 -8.1773232 0 Loop time of 12.9769 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 = -8.17718909807 -8.17732315411 -8.17732315411 Force two-norm initial, final = 0.0399223 3.12739e-10 Force max component initial, final = 0.038888 1.6296e-10 Final line search alpha, max atom move = 1 1.6296e-10 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.199 | 12.199 | 12.199 | 0.0 | 94.01 Neigh | 0.063794 | 0.063794 | 0.063794 | 0.0 | 0.49 Comm | 0.26402 | 0.26402 | 0.26402 | 0.0 | 2.03 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.01 Other | | 0.4479 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1194788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194788 -8.1722183 -8.1722183 9.7364177 -2.6139311 2.6280134 29.195171 -8.1722183 0 1194800 -8.1725857 -8.1725857 -1.6911716 -0.84036845 -2.4999541 -1.7331924 -8.1725857 0 1194900 -8.1726732 -8.1726732 -0.25206518 0.14941428 0.57994034 -1.4855502 -8.1726732 0 1195000 -8.1726745 -8.1726745 0.0041988113 -0.0027289699 -0.00064603497 0.015971439 -8.1726745 0 1195100 -8.1726746 -8.1726746 -0.0001306906 -0.00048162552 0.00016149244 -7.1938731e-05 -8.1726746 0 1195200 -8.1726746 -8.1726746 0.00011671323 -0.00077857026 0.0011953169 -6.6606984e-05 -8.1726746 0 1195300 -8.1726746 -8.1726746 0.00082572327 0.00093503625 0.0012635228 0.00027861078 -8.1726746 0 1195301 -8.1726746 -8.1726746 4.8638029e-05 -0.00056257324 0.00032543393 0.0003830534 -8.1726746 0 Loop time of 8.28629 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1722182986 -8.17267455042 -8.17267455042 Force two-norm initial, final = 0.080909 2.04585e-06 Force max component initial, final = 0.0785148 1.51373e-06 Final line search alpha, max atom move = 1 1.51373e-06 Iterations, force evaluations = 513 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6721 | 7.6721 | 7.6721 | 0.0 | 92.59 Neigh | 0.0311 | 0.0311 | 0.0311 | 0.0 | 0.38 Comm | 0.22862 | 0.22862 | 0.22862 | 0.0 | 2.76 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.01 Other | | 0.3531 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1195301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195301 -8.1681483 -8.1681483 8.7586521 -2.5135469 2.3180891 26.471414 -8.1681483 0 1195400 -8.1685197 -8.1685197 -0.92243869 -0.33944141 -1.3761846 -1.05169 -8.1685197 0 1195500 -8.168522 -8.168522 0.040380723 -0.016304389 0.12057624 0.016870315 -8.168522 0 1195600 -8.1685225 -8.1685225 0.024293232 0.078915345 -0.036577295 0.030541647 -8.1685225 0 1195700 -8.1685228 -8.1685228 0.011554183 0.037563122 0.041473919 -0.044374491 -8.1685228 0 1195800 -8.1685228 -8.1685228 -0.0073322584 -0.004887015 -0.003863629 -0.013246131 -8.1685228 0 1195878 -8.1685228 -8.1685228 0.0005933677 0.00019584693 0.00027873071 0.0013055255 -8.1685228 0 Loop time of 9.29929 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16814834043 -8.16852281321 -8.16852281321 Force two-norm initial, final = 0.0733723 3.73763e-06 Force max component initial, final = 0.0712204 3.51239e-06 Final line search alpha, max atom move = 1 3.51239e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.766 | 8.766 | 8.766 | 0.0 | 94.26 Neigh | 0.030123 | 0.030123 | 0.030123 | 0.0 | 0.32 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 1.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.4016 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1195878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195878 -8.1647248 -8.1647248 7.4585129 -2.2732773 1.940481 22.708335 -8.1647248 0 1195900 -8.1649686 -8.1649686 0.2088921 -0.093270269 0.21988464 0.50006194 -8.1649686 0 1196000 -8.1649977 -8.1649977 -0.03577693 0.0046010325 -0.46672243 0.3547906 -8.1649977 0 1196100 -8.1649997 -8.1649997 0.11123454 0.19080897 -0.049572869 0.19246752 -8.1649997 0 1196200 -8.1650008 -8.1650008 0.16245304 0.23612475 -0.030192754 0.28142714 -8.1650008 0 1196300 -8.1650016 -8.1650016 0.0012612883 -0.0034357806 0.0076669163 -0.00044727066 -8.1650016 0 1196400 -8.1650016 -8.1650016 0.00059683407 0.0011247711 0.00046634313 0.00019938799 -8.1650016 0 1196492 -8.1650016 -8.1650016 2.418346e-05 4.7917499e-05 4.2228732e-06 2.0410007e-05 -8.1650016 0 Loop time of 9.86001 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16472484348 -8.16500164729 -8.16500164729 Force two-norm initial, final = 0.0629554 1.42423e-07 Force max component initial, final = 0.0611205 1.29024e-07 Final line search alpha, max atom move = 1 1.29024e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1395 | 9.1395 | 9.1395 | 0.0 | 92.69 Neigh | 0.02737 | 0.02737 | 0.02737 | 0.0 | 0.28 Comm | 0.21188 | 0.21188 | 0.21188 | 0.0 | 2.15 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 0.4797 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1196492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196492 -8.1619735 -8.1619735 5.9870255 -1.9406513 1.5338669 18.367861 -8.1619735 0 1196500 -8.1620947 -8.1620947 1.2869479 4.4136037 -1.5404037 0.9876436 -8.1620947 0 1196600 -8.1621496 -8.1621496 0.069235003 -0.59063303 0.72013257 0.078205474 -8.1621496 0 1196700 -8.1621572 -8.1621572 -0.0026081172 -0.0022077419 0.0025687435 -0.0081853531 -8.1621572 0 1196800 -8.1621573 -8.1621573 0.0032135277 0.0026593693 0.0028669114 0.0041143024 -8.1621573 0 1196900 -8.1621573 -8.1621573 -0.00018296559 -0.00022917671 -0.00047422296 0.00015450291 -8.1621573 0 1196965 -8.1621573 -8.1621573 -4.5674992e-05 -6.9945939e-05 -9.9287385e-05 3.2208349e-05 -8.1621573 0 Loop time of 7.56068 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16197354798 -8.16215730827 -8.16215730827 Force two-norm initial, final = 0.0509472 4.69875e-07 Force max component initial, final = 0.0494554 2.67402e-07 Final line search alpha, max atom move = 1 2.67402e-07 Iterations, force evaluations = 473 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1344 | 7.1344 | 7.1344 | 0.0 | 94.36 Neigh | 0.0056064 | 0.0056064 | 0.0056064 | 0.0 | 0.07 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 1.59 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.01 Other | | 0.2993 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1196965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196965 -8.1598901 -8.1598901 4.5374219 -1.5033096 1.1528156 13.96276 -8.1598901 0 1197000 -8.1599903 -8.1599903 0.219534 0.26547343 0.27261091 0.12051766 -8.1599903 0 1197100 -8.1599976 -8.1599976 0.093430606 0.025560637 0.16241214 0.092319043 -8.1599976 0 1197200 -8.1599978 -8.1599978 -0.081689796 0.039363631 -0.12191925 -0.16251377 -8.1599978 0 1197300 -8.1599979 -8.1599979 0.0072799974 -0.029336051 0.0081654348 0.043010609 -8.1599979 0 1197400 -8.1599979 -8.1599979 0.0037597015 0.002400174 -0.00048102584 0.0093599563 -8.1599979 0 1197500 -8.1599979 -8.1599979 0.00023824257 0.00019787775 0.00039956526 0.0001172847 -8.1599979 0 1197600 -8.1599979 -8.1599979 7.5662327e-08 1.955633e-07 1.4132215e-07 -1.0989847e-07 -8.1599979 0 1197700 -8.1599979 -8.1599979 -1.6981277e-09 -3.3037295e-09 -2.1924307e-08 2.0133653e-08 -8.1599979 0 1197770 -8.1599979 -8.1599979 8.199293e-09 8.9346826e-09 1.9373136e-08 -3.7099395e-09 -8.1599979 0 Loop time of 12.8497 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 = -8.15989008359 -8.15999791206 -8.15999791206 Force two-norm initial, final = 0.0387341 6.4016e-11 Force max component initial, final = 0.0376058 5.21884e-11 Final line search alpha, max atom move = 1 5.21884e-11 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 92.53 Neigh | 0.066782 | 0.066782 | 0.066782 | 0.0 | 0.52 Comm | 0.16974 | 0.16974 | 0.16974 | 0.0 | 1.32 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.17 Other | | 0.7016 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1197770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197770 -8.1584672 -8.1584672 3.0564452 -1.089541 0.76055964 9.498317 -8.1584672 0 1197800 -8.1585137 -8.1585137 -0.30695171 -0.45095653 0.041487064 -0.51138565 -8.1585137 0 1197900 -8.1585171 -8.1585171 -0.23784683 -0.25562405 -0.16150788 -0.29640857 -8.1585171 0 1198000 -8.1585175 -8.1585175 -0.043176371 -0.019109321 -0.060542109 -0.049877683 -8.1585175 0 1198100 -8.1585178 -8.1585178 -0.093016316 -0.1082123 -0.11358853 -0.057248119 -8.1585178 0 1198200 -8.1585182 -8.1585182 0.054627773 0.07380782 0.063102119 0.02697338 -8.1585182 0 1198300 -8.1585182 -8.1585182 -0.0073730679 -0.0031172153 0.0012540847 -0.020256073 -8.1585182 0 1198400 -8.1585182 -8.1585182 -9.7515317e-05 0.00010567682 -0.00053335297 0.0001351302 -8.1585182 0 1198488 -8.1585182 -8.1585182 -2.7840099e-05 -2.7944512e-05 -2.8887296e-05 -2.6688491e-05 -8.1585182 0 Loop time of 11.4537 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15846715668 -8.15851817159 -8.15851817159 Force two-norm initial, final = 0.0263691 1.88175e-07 Force max component initial, final = 0.0255876 7.7831e-08 Final line search alpha, max atom move = 0.5 3.89155e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.737 | 10.737 | 10.737 | 0.0 | 93.74 Neigh | 0.046349 | 0.046349 | 0.046349 | 0.0 | 0.40 Comm | 0.16618 | 0.16618 | 0.16618 | 0.0 | 1.45 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.5022 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1198488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198488 -8.15769 -8.15769 1.6582002 -0.6247595 0.40092637 5.1984337 -8.15769 0 1198500 -8.1577024 -8.1577024 0.53343494 0.52570753 0.27766293 0.79693436 -8.1577024 0 1198600 -8.1577055 -8.1577055 0.015970053 -0.03163317 0.089551796 -0.010008467 -8.1577055 0 1198700 -8.1577056 -8.1577056 0.0073431041 0.0097212042 -0.00017852864 0.012486637 -8.1577056 0 1198800 -8.1577056 -8.1577056 0.0011403376 0.0024256529 -0.0015074446 0.0025028044 -8.1577056 0 1198900 -8.1577056 -8.1577056 -0.00129164 -0.0018526713 0.00048070182 -0.0025029505 -8.1577056 0 1199000 -8.1577056 -8.1577056 1.692887e-05 -2.2334331e-05 0.00017402188 -0.00010090094 -8.1577056 0 1199100 -8.1577056 -8.1577056 4.2566912e-06 6.1303278e-06 1.5005748e-05 -8.3660022e-06 -8.1577056 0 1199147 -8.1577056 -8.1577056 6.8148883e-06 3.4027554e-06 6.97569e-06 1.006622e-05 -8.1577056 0 Loop time of 10.4617 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15769001232 -8.15770559275 -8.15770559275 Force two-norm initial, final = 0.0144386 3.4288e-08 Force max component initial, final = 0.0140063 2.71218e-08 Final line search alpha, max atom move = 1 2.71218e-08 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8385 | 9.8385 | 9.8385 | 0.0 | 94.04 Neigh | 0.023064 | 0.023064 | 0.023064 | 0.0 | 0.22 Comm | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.59 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.20 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.01 Other | | 0.516 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1199147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199147 -8.1575506 -8.1575506 0.28003953 -0.17726026 0.077938116 0.93944074 -8.1575506 0 1199200 -8.1575512 -8.1575512 -0.080720898 -0.060825268 -0.089627373 -0.091710052 -8.1575512 0 1199300 -8.1575512 -8.1575512 -0.0012380822 -0.00011931879 -0.0034527191 -0.00014220878 -8.1575512 0 1199400 -8.1575512 -8.1575512 0.0012202486 0.0010670396 0.002723494 -0.00012978778 -8.1575512 0 1199495 -8.1575512 -8.1575512 0.0001303644 0.00029105916 0.0001718038 -7.1769772e-05 -8.1575512 0 Loop time of 5.52108 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 = -8.1575506487 -8.15755122192 -8.15755122192 Force two-norm initial, final = 0.00264502 9.74798e-07 Force max component initial, final = 0.00253139 7.84295e-07 Final line search alpha, max atom move = 1 7.84295e-07 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.256 | 5.256 | 5.256 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090452 | 0.090452 | 0.090452 | 0.0 | 1.64 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.01 Other | | 0.1739 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1199495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199495 -8.1580437 -8.1580437 -1.0489651 0.26825024 -0.23327856 -3.1818671 -8.1580437 0 1199500 -8.1580474 -8.1580474 0.20634999 -0.99054992 1.503307 0.1062929 -8.1580474 0 1199600 -8.1580494 -8.1580494 -0.026352171 -0.05336021 0.029257879 -0.054954182 -8.1580494 0 1199700 -8.1580495 -8.1580495 0.017692499 0.0034501057 0.0072783746 0.042349016 -8.1580495 0 1199800 -8.1580495 -8.1580495 0.0021286816 0.0017859214 0.0062980869 -0.0016979635 -8.1580495 0 1199900 -8.1580495 -8.1580495 0.00021159139 0.00042378988 0.00038872645 -0.00017774217 -8.1580495 0 1200000 -8.1580495 -8.1580495 -5.9114029e-05 -0.00018791958 -0.00019946153 0.00021003902 -8.1580495 0 1200071 -8.1580495 -8.1580495 3.8639294e-05 -7.7514051e-06 -2.6721211e-05 0.0001503905 -8.1580495 0 Loop time of 9.24612 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1580437335 -8.15804946274 -8.15804946274 Force two-norm initial, final = 0.00879034 4.1767e-07 Force max component initial, final = 0.00857391 4.05244e-07 Final line search alpha, max atom move = 1 4.05244e-07 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7066 | 8.7066 | 8.7066 | 0.0 | 94.17 Neigh | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.24 Comm | 0.079189 | 0.079189 | 0.079189 | 0.0 | 0.86 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.01 Other | | 0.4371 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1200071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200071 -8.1591756 -8.1591756 -2.313577 0.7301698 -0.53677903 -7.1341217 -8.1591756 0 1200100 -8.1592034 -8.1592034 -0.35745443 -0.46686883 0.0057666156 -0.61126109 -8.1592034 0 1200200 -8.1592052 -8.1592052 0.16333891 -0.061988089 0.2063561 0.34564872 -8.1592052 0 1200300 -8.1592057 -8.1592057 -0.023749455 -0.027754875 0.018085001 -0.061578491 -8.1592057 0 1200400 -8.1592057 -8.1592057 0.0083933882 -0.025881583 0.0054290767 0.04563267 -8.1592057 0 1200500 -8.1592057 -8.1592057 0.038249183 0.034984746 0.039621878 0.040140926 -8.1592057 0 1200600 -8.1592057 -8.1592057 -0.0075935081 -0.012362498 -0.014991646 0.0045736205 -8.1592057 0 1200700 -8.1592057 -8.1592057 -7.6642585e-05 -0.00011885614 0.00068887978 -0.00079995139 -8.1592057 0 1200800 -8.1592057 -8.1592057 0.00050732212 0.00072122954 0.00074553774 5.5199078e-05 -8.1592057 0 1200900 -8.1592057 -8.1592057 3.4773351e-06 8.8053037e-06 8.9068219e-06 -7.2801202e-06 -8.1592057 0 1201000 -8.1592057 -8.1592057 -1.0379095e-06 1.1100672e-06 9.3047177e-07 -5.1542674e-06 -8.1592057 0 1201099 -8.1592057 -8.1592057 5.1438219e-07 7.5576075e-07 7.3973465e-07 4.7651158e-08 -8.1592057 0 Loop time of 16.3714 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15917555147 -8.15920570913 -8.15920570913 Force two-norm initial, final = 0.0197595 2.85586e-09 Force max component initial, final = 0.0192226 2.03609e-09 Final line search alpha, max atom move = 1 2.03609e-09 Iterations, force evaluations = 1028 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.452 | 15.452 | 15.452 | 0.0 | 94.38 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 0.03 Comm | 0.2062 | 0.2062 | 0.2062 | 0.0 | 1.26 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0022385 | 0.0022385 | 0.0022385 | 0.0 | 0.01 Other | | 0.7067 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1201099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201099 -8.1609593 -8.1609593 -3.5945332 1.0885763 -0.8795789 -10.992597 -8.1609593 0 1201100 -8.1609625 -8.1609625 1.4925212 2.690715 1.9428387 -0.15598998 -8.1609625 0 1201200 -8.1610326 -8.1610326 -0.1658274 -0.15979242 -0.29410294 -0.043586847 -8.1610326 0 1201300 -8.1610328 -8.1610328 -0.0065033818 0.01627232 -0.015346627 -0.020435839 -8.1610328 0 1201400 -8.1610328 -8.1610328 0.016730994 0.02058928 0.019667869 0.0099358332 -8.1610328 0 1201500 -8.1610328 -8.1610328 -0.0067378722 -0.0066512835 -0.010557211 -0.0030051225 -8.1610328 0 1201600 -8.1610328 -8.1610328 0.0017529167 0.0046792768 0.01272385 -0.012144376 -8.1610328 0 1201700 -8.1610328 -8.1610328 0.00012519513 5.6349059e-05 9.5955255e-06 0.00030964081 -8.1610328 0 1201782 -8.1610328 -8.1610328 -5.7806714e-05 -0.00012058676 -0.00010174624 4.891286e-05 -8.1610328 0 Loop time of 10.8572 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16095926425 -8.16103280224 -8.16103280224 Force two-norm initial, final = 0.0304546 4.57663e-07 Force max component initial, final = 0.0296154 3.24806e-07 Final line search alpha, max atom move = 1 3.24806e-07 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 94.08 Neigh | 0.027449 | 0.027449 | 0.027449 | 0.0 | 0.25 Comm | 0.16454 | 0.16454 | 0.16454 | 0.0 | 1.52 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.04222 | 0.04222 | 0.04222 | 0.0 | 0.39 Other | | 0.4088 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1201782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201782 -8.1634094 -8.1634094 -4.7958147 1.475934 -1.1812659 -14.682112 -8.1634094 0 1201800 -8.1635248 -8.1635248 -0.74633219 -0.082615248 -1.3073446 -0.84903671 -8.1635248 0 1201900 -8.1635399 -8.1635399 0.24852911 -0.27697556 -0.1351555 1.1577184 -8.1635399 0 1202000 -8.1635431 -8.1635431 -0.16962065 -0.51132111 -0.16875694 0.17121611 -8.1635431 0 1202100 -8.1635435 -8.1635435 0.026622008 -0.021409518 0.1265777 -0.025302153 -8.1635435 0 1202200 -8.1635436 -8.1635436 0.014943307 -0.019878516 0.014147465 0.050560971 -8.1635436 0 1202300 -8.1635436 -8.1635436 -0.010051614 0.0030051421 -0.017452139 -0.015707846 -8.1635436 0 1202400 -8.1635436 -8.1635436 0.00045195558 -0.0014472769 0.0021826962 0.00062044745 -8.1635436 0 1202500 -8.1635436 -8.1635436 0.00062612611 -0.00024548603 0.0007553638 0.0013685005 -8.1635436 0 1202503 -8.1635436 -8.1635436 1.7036194e-05 5.7097015e-05 1.4663966e-05 -2.0652398e-05 -8.1635436 0 Loop time of 11.5394 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16340941485 -8.16354363756 -8.16354363756 Force two-norm initial, final = 0.040688 5.50751e-07 Force max component initial, final = 0.0395476 1.53751e-07 Final line search alpha, max atom move = 0.5 7.68757e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 94.80 Neigh | 0.069627 | 0.069627 | 0.069627 | 0.0 | 0.60 Comm | 0.15047 | 0.15047 | 0.15047 | 0.0 | 1.30 Output | 0.020568 | 0.020568 | 0.020568 | 0.0 | 0.18 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.01 Other | | 0.3573 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1202503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202503 -8.1665294 -8.1665294 -5.9394662 1.8083621 -1.4782221 -18.148539 -8.1665294 0 1202600 -8.1667388 -8.1667388 -0.16735829 -0.091009767 -0.24278467 -0.16828044 -8.1667388 0 1202700 -8.1667389 -8.1667389 -0.025275172 -0.00051722912 0.02637809 -0.10168638 -8.1667389 0 1202800 -8.1667389 -8.1667389 0.01622209 0.0042509459 0.04469981 -0.00028448635 -8.1667389 0 1202900 -8.1667389 -8.1667389 -0.00014186132 0.0014359057 0.001277851 -0.0031393407 -8.1667389 0 1202935 -8.1667389 -8.1667389 0.00017803785 0.00041976994 0.00039504239 -0.00028069877 -8.1667389 0 Loop time of 6.98202 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16652937067 -8.16673894995 -8.16673894995 Force two-norm initial, final = 0.0502977 2.39343e-06 Force max component initial, final = 0.0488719 1.12998e-06 Final line search alpha, max atom move = 1 1.12998e-06 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.611 | 6.611 | 6.611 | 0.0 | 94.69 Neigh | 0.08663 | 0.08663 | 0.08663 | 0.0 | 1.24 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 0.24 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.01 Other | | 0.2663 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202935 -8.1702982 -8.1702982 -7.0088174 2.03876 -1.7825825 -21.28263 -8.1702982 0 1203000 -8.1705819 -8.1705819 -0.10064731 -0.11205767 -0.09820953 -0.091674727 -8.1705819 0 1203100 -8.1705917 -8.1705917 0.015914508 0.10331605 0.04583396 -0.10140649 -8.1705917 0 1203200 -8.1705918 -8.1705918 -0.060303271 -0.019595158 -0.07611038 -0.085204274 -8.1705918 0 1203300 -8.1705918 -8.1705918 0.0030805858 0.0035794498 0.0024125389 0.0032497686 -8.1705918 0 1203367 -8.1705918 -8.1705918 1.2005012e-08 0.00040148144 -0.00014987261 -0.00025157281 -8.1705918 0 Loop time of 6.97287 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17029823306 -8.17059180849 -8.17059180849 Force two-norm initial, final = 0.0589744 1.35638e-06 Force max component initial, final = 0.0572931 1.08032e-06 Final line search alpha, max atom move = 1 1.08032e-06 Iterations, force evaluations = 432 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5169 | 6.5169 | 6.5169 | 0.0 | 93.46 Neigh | 0.089991 | 0.089991 | 0.089991 | 0.0 | 1.29 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 1.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.01 Other | | 0.2495 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1203367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203367 -8.1746408 -8.1746408 -7.9159776 2.1045553 -2.0624966 -23.789991 -8.1746408 0 1203400 -8.1749822 -8.1749822 -0.21321838 -0.073646404 -0.26519979 -0.30080895 -8.1749822 0 1203500 -8.175014 -8.175014 0.80727055 0.62418896 0.901505 0.89611771 -8.175014 0 1203600 -8.1750145 -8.1750145 -0.017710337 -0.013417238 -0.042278808 0.0025650349 -8.1750145 0 1203700 -8.1750145 -8.1750145 0.00062904635 0.00021143508 0.0017819156 -0.0001062116 -8.1750145 0 1203773 -8.1750145 -8.1750145 2.138068e-06 1.4237377e-05 -4.6541631e-06 -3.1690101e-06 -8.1750145 0 Loop time of 6.50301 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 = -8.17464078069 -8.17501454533 -8.17501454533 Force two-norm initial, final = 0.0658987 2.36654e-07 Force max component initial, final = 0.0640189 5.08162e-08 Final line search alpha, max atom move = 0.5 2.54081e-08 Iterations, force evaluations = 406 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9714 | 5.9714 | 5.9714 | 0.0 | 91.82 Neigh | 0.032182 | 0.032182 | 0.032182 | 0.0 | 0.49 Comm | 0.19555 | 0.19555 | 0.19555 | 0.0 | 3.01 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.3029 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203773 -8.1793878 -8.1793878 -8.4366558 2.1365777 -2.2719591 -25.174586 -8.1793878 0 1203800 -8.1797753 -8.1797753 0.92234723 -4.6301211 1.7161537 5.6810091 -8.1797753 0 1203900 -8.179813 -8.179813 -0.2398575 -0.62753864 -0.39316796 0.30113411 -8.179813 0 1204000 -8.1798137 -8.1798137 -0.017617583 -0.20772525 0.060266671 0.094605831 -8.1798137 0 1204100 -8.1798138 -8.1798138 -0.017041867 0.0049942523 -0.011180516 -0.044939337 -8.1798138 0 1204200 -8.1798138 -8.1798138 0.009042299 0.0073134058 0.013342052 0.0064714387 -8.1798138 0 1204300 -8.1798138 -8.1798138 0.00091250965 0.0016853381 -0.00067783043 0.0017300213 -8.1798138 0 1204393 -8.1798138 -8.1798138 5.5999764e-06 2.3363585e-05 1.8732978e-05 -2.5296633e-05 -8.1798138 0 Loop time of 9.99355 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 = -8.17938784572 -8.17981378637 -8.17981378637 Force two-norm initial, final = 0.069741 1.1678e-07 Force max component initial, final = 0.0677166 6.80482e-08 Final line search alpha, max atom move = 1 6.80482e-08 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3416 | 9.3416 | 9.3416 | 0.0 | 93.48 Neigh | 0.097838 | 0.097838 | 0.097838 | 0.0 | 0.98 Comm | 0.086199 | 0.086199 | 0.086199 | 0.0 | 0.86 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.01 Other | | 0.4664 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204393 -8.1842093 -8.1842093 -8.3798591 2.0146731 -2.3484704 -24.80578 -8.1842093 0 1204400 -8.1844896 -8.1844896 -0.54706342 -1.1983818 -1.2262763 0.78346784 -8.1844896 0 1204500 -8.1846277 -8.1846277 -0.21608631 0.01608678 -0.30646191 -0.3578838 -8.1846277 0 1204600 -8.184628 -8.184628 0.011020669 -0.086969628 0.11825984 0.0017717894 -8.184628 0 1204700 -8.1846281 -8.1846281 0.025375401 0.075551048 0.0037379168 -0.0031627631 -8.1846281 0 1204800 -8.1846281 -8.1846281 -0.0013829769 -0.0069248559 -0.00049125548 0.0032671807 -8.1846281 0 1204900 -8.1846281 -8.1846281 -0.0001429504 -0.00040064259 0.00043910659 -0.00046731521 -8.1846281 0 1204989 -8.1846281 -8.1846281 2.1634768e-05 -9.7740907e-05 0.00016357878 -9.3356678e-07 -8.1846281 0 Loop time of 9.67169 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 = -8.18420927319 -8.18462808003 -8.18462808003 Force two-norm initial, final = 0.0687324 5.19805e-07 Force max component initial, final = 0.0666958 4.39667e-07 Final line search alpha, max atom move = 1 4.39667e-07 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9346 | 8.9346 | 8.9346 | 0.0 | 92.38 Neigh | 0.096585 | 0.096585 | 0.096585 | 0.0 | 1.00 Comm | 0.13824 | 0.13824 | 0.13824 | 0.0 | 1.43 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.21 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.01 Other | | 0.4803 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204989 -8.1885542 -8.1885542 -7.4008604 1.6957534 -2.1623885 -21.735946 -8.1885542 0 1205000 -8.188814 -8.188814 1.3390302 1.9047053 1.5090039 0.60338128 -8.188814 0 1205100 -8.1888718 -8.1888718 0.87629015 0.63142646 1.7962024 0.20124158 -8.1888718 0 1205200 -8.1888755 -8.1888755 0.014354012 -0.13241264 0.14072174 0.034752941 -8.1888755 0 1205300 -8.1888761 -8.1888761 0.0034148461 -0.1304479 0.084050393 0.056642045 -8.1888761 0 1205400 -8.1888762 -8.1888762 0.061304449 0.061565985 0.038417505 0.083929857 -8.1888762 0 1205500 -8.1888762 -8.1888762 0.0019336881 0.028589746 0.018059371 -0.040848053 -8.1888762 0 1205600 -8.1888762 -8.1888762 -0.017406942 -0.018780329 -0.018802219 -0.014638279 -8.1888762 0 1205700 -8.1888762 -8.1888762 0.0048589604 0.003323756 0.01167024 -0.00041711456 -8.1888762 0 1205800 -8.1888762 -8.1888762 0.0024567117 0.0054993303 -4.7357639e-05 0.0019181624 -8.1888762 0 1205900 -8.1888762 -8.1888762 1.4084322e-05 -6.9806006e-06 5.2703973e-06 4.3963171e-05 -8.1888762 0 1206000 -8.1888762 -8.1888762 7.6573193e-07 4.9763165e-07 1.8248043e-06 -2.5240146e-08 -8.1888762 0 1206046 -8.1888762 -8.1888762 -4.5985745e-10 -5.57396e-10 -4.3339799e-10 -3.8877837e-10 -8.1888762 0 Loop time of 17.0096 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18855417996 -8.18887623983 -8.18887623983 Force two-norm initial, final = 0.0602454 3.49788e-11 Force max component initial, final = 0.0584176 7.876e-12 Final line search alpha, max atom move = 0.5 3.938e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 94.12 Neigh | 0.11453 | 0.11453 | 0.11453 | 0.0 | 0.67 Comm | 0.21309 | 0.21309 | 0.21309 | 0.0 | 1.25 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 0.01 Other | | 0.6699 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1206046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206046 -8.1916368 -8.1916368 -5.1690423 1.1518293 -1.6116822 -15.047274 -8.1916368 0 1206100 -8.191782 -8.191782 0.15700457 0.57892385 0.092319129 -0.20022928 -8.191782 0 1206200 -8.1917866 -8.1917866 -0.5570314 -0.51580263 -0.79141099 -0.36388057 -8.1917866 0 1206300 -8.1917879 -8.1917879 -0.0078128868 -0.044698066 0.18708203 -0.16582263 -8.1917879 0 1206400 -8.1917888 -8.1917888 -0.32468007 -0.38880085 -0.36865184 -0.21658751 -8.1917888 0 1206500 -8.1917893 -8.1917893 -0.00035487002 0.00053383889 -0.0016885891 9.0140154e-05 -8.1917893 0 1206579 -8.1917893 -8.1917893 -0.00011636296 -7.309413e-05 -8.2321281e-05 -0.00019367346 -8.1917893 0 Loop time of 8.57244 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 = -8.19163682878 -8.19178929541 -8.19178929541 Force two-norm initial, final = 0.0417411 6.04322e-07 Force max component initial, final = 0.0404269 5.20364e-07 Final line search alpha, max atom move = 1 5.20364e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0721 | 8.0721 | 8.0721 | 0.0 | 94.16 Neigh | 0.068963 | 0.068963 | 0.068963 | 0.0 | 0.80 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 1.20 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.01 Other | | 0.3274 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 Neighbor list builds = 11 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 : 1206579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206579 -8.1926482 -8.1926482 -1.5942192 0.55879708 -0.68293954 -4.6585152 -8.1926482 0 1206600 -8.1926606 -8.1926606 1.0743944 1.3064521 0.46563058 1.4511005 -8.1926606 0 1206700 -8.1926623 -8.1926623 -0.13458419 -0.12757943 -0.16321759 -0.11295554 -8.1926623 0 1206800 -8.1926624 -8.1926624 0.0043190639 0.014766722 -0.011122033 0.0093125032 -8.1926624 0 1206900 -8.1926625 -8.1926625 0.0083168568 0.029652964 0.018010154 -0.022712548 -8.1926625 0 1207000 -8.1926625 -8.1926625 -0.014321288 -0.015519998 -0.012346408 -0.015097457 -8.1926625 0 1207100 -8.1926625 -8.1926625 0.0021546461 0.0027771283 0.0075251069 -0.0038382969 -8.1926625 0 1207200 -8.1926625 -8.1926625 0.003168968 0.0032149457 -0.0009032406 0.0071951991 -8.1926625 0 1207277 -8.1926625 -8.1926625 -0.00023836241 -0.00061335674 -0.00027972541 0.00017799492 -8.1926625 0 Loop time of 11.1971 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19264819082 -8.1926624699 -8.1926624699 Force two-norm initial, final = 0.0130401 1.96014e-06 Force max component initial, final = 0.0125129 1.64732e-06 Final line search alpha, max atom move = 1 1.64732e-06 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 93.54 Neigh | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.01 Comm | 0.16973 | 0.16973 | 0.16973 | 0.0 | 1.52 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.01 Other | | 0.5506 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1207277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207277 -8.191201 -8.191201 2.7101614 -0.1431228 0.47199465 7.8016124 -8.191201 0 1207300 -8.1912341 -8.1912341 -0.39607894 -0.17487251 -1.8184903 0.805126 -8.1912341 0 1207400 -8.1912375 -8.1912375 0.053558208 -0.1301112 0.2337654 0.05702042 -8.1912375 0 1207500 -8.1912381 -8.1912381 0.11032996 0.18295637 0.0099230143 0.13811049 -8.1912381 0 1207600 -8.1912381 -8.1912381 -0.00063178752 -0.019164802 0.021035565 -0.0037661257 -8.1912381 0 1207700 -8.1912382 -8.1912382 -0.0053145856 -0.010522008 -0.0014988086 -0.0039229403 -8.1912382 0 1207800 -8.1912382 -8.1912382 -0.0073422464 -0.0052518356 -0.0036241511 -0.013150752 -8.1912382 0 1207900 -8.1912382 -8.1912382 -0.00035823666 6.6761011e-05 -0.00064806391 -0.00049340708 -8.1912382 0 1207983 -8.1912382 -8.1912382 -7.1082619e-08 1.0238711e-06 7.6767635e-08 -1.3138865e-06 -8.1912382 0 Loop time of 11.3495 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19120098854 -8.19123816054 -8.19123816054 Force two-norm initial, final = 0.0215007 1.34069e-07 Force max component initial, final = 0.020954 3.65986e-08 Final line search alpha, max atom move = 0.5 1.82993e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 94.56 Neigh | 0.044935 | 0.044935 | 0.044935 | 0.0 | 0.40 Comm | 0.14552 | 0.14552 | 0.14552 | 0.0 | 1.28 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.01 Other | | 0.4247 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207983 -8.1876635 -8.1876635 6.6341595 -0.88602531 1.5394722 19.249032 -8.1876635 0 1208000 -8.1878474 -8.1878474 0.30855253 0.28638051 0.35008546 0.28919163 -8.1878474 0 1208100 -8.1878742 -8.1878742 -0.081418462 -0.28895989 -0.14324028 0.18794479 -8.1878742 0 1208200 -8.1878765 -8.1878765 0.018379539 0.2460705 -0.064958779 -0.1259731 -8.1878765 0 1208300 -8.1878777 -8.1878777 0.22798668 0.29255088 0.11405611 0.27735304 -8.1878777 0 1208400 -8.1878793 -8.1878793 -0.021361104 -0.031983666 -0.017697881 -0.014401765 -8.1878793 0 1208500 -8.1878793 -8.1878793 -0.00039039609 -0.0038283877 0.010296252 -0.0076390525 -8.1878793 0 1208600 -8.1878793 -8.1878793 0.008555961 0.0072706074 0.011326082 0.0070711936 -8.1878793 0 1208700 -8.1878793 -8.1878793 0.00028701909 0.00098005207 0.00033008475 -0.00044907956 -8.1878793 0 1208800 -8.1878793 -8.1878793 6.636048e-05 -9.1945784e-05 -9.732282e-05 0.00038835004 -8.1878793 0 1208816 -8.1878793 -8.1878793 5.1556576e-07 1.0606172e-06 -4.2596795e-07 9.1204798e-07 -8.1878793 0 Loop time of 13.3203 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18766352897 -8.18787933638 -8.18787933638 Force two-norm initial, final = 0.0531697 6.56693e-09 Force max component initial, final = 0.0517059 2.85007e-09 Final line search alpha, max atom move = 1 2.85007e-09 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.625 | 12.625 | 12.625 | 0.0 | 94.78 Neigh | 0.047506 | 0.047506 | 0.047506 | 0.0 | 0.36 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.82 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.16 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.01 Other | | 0.5156 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 10 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 : 1208816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208816 -8.1829257 -8.1829257 9.1642915 -1.734723 2.2481855 26.979412 -8.1829257 0 1208900 -8.183328 -8.183328 -0.082211903 -0.19235187 0.28523195 -0.33951579 -8.183328 0 1209000 -8.1833328 -8.1833328 -0.091058687 -0.043469362 0.0020399227 -0.23174662 -8.1833328 0 1209100 -8.1833329 -8.1833329 -0.064096225 0.015391999 -0.0450131 -0.16266757 -8.1833329 0 1209200 -8.1833329 -8.1833329 -0.0017760828 -0.0095037655 -0.021766014 0.025941531 -8.1833329 0 1209300 -8.1833329 -8.1833329 -0.0043256228 -0.0095666332 -0.013095874 0.0096856388 -8.1833329 0 1209318 -8.1833329 -8.1833329 9.760472e-05 -0.00036859565 -0.00023792523 0.00089933504 -8.1833329 0 Loop time of 8.12011 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18292570703 -8.18333294404 -8.18333294404 Force two-norm initial, final = 0.074615 3.38527e-06 Force max component initial, final = 0.0724904 2.41623e-06 Final line search alpha, max atom move = 1 2.41623e-06 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5676 | 7.5676 | 7.5676 | 0.0 | 93.20 Neigh | 0.11484 | 0.11484 | 0.11484 | 0.0 | 1.41 Comm | 0.097645 | 0.097645 | 0.097645 | 0.0 | 1.20 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.017438 | 0.017438 | 0.017438 | 0.0 | 0.21 Other | | 0.3224 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 19 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 : 1209318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209318 -8.1778453 -8.1778453 10.273675 -2.226399 2.5291248 30.518301 -8.1778453 0 1209400 -8.178344 -8.178344 0.13682517 2.6900809 -1.0189012 -1.2607042 -8.178344 0 1209500 -8.1783508 -8.1783508 0.02144831 0.047705267 0.078355336 -0.061715673 -8.1783508 0 1209600 -8.1783508 -8.1783508 0.0038446374 -0.0017296572 0.0010324636 0.012231106 -8.1783508 0 1209700 -8.1783508 -8.1783508 -6.4771302e-05 -0.00014424366 1.5127696e-05 -6.5197948e-05 -8.1783508 0 1209785 -8.1783508 -8.1783508 -2.7020085e-05 -2.5121695e-05 -2.6056964e-05 -2.9881597e-05 -8.1783508 0 Loop time of 7.56181 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17784525273 -8.17835084533 -8.17835084533 Force two-norm initial, final = 0.0844341 1.64142e-07 Force max component initial, final = 0.0820299 8.03136e-08 Final line search alpha, max atom move = 0.5 4.01568e-08 Iterations, force evaluations = 467 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0154 | 7.0154 | 7.0154 | 0.0 | 92.77 Neigh | 0.052535 | 0.052535 | 0.052535 | 0.0 | 0.69 Comm | 0.1007 | 0.1007 | 0.1007 | 0.0 | 1.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.28 Other | | 0.3716 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209785 -8.1729792 -8.1729792 10.195845 -2.4464431 2.4667387 30.56724 -8.1729792 0 1209800 -8.1733865 -8.1733865 -7.5469627 -8.4081992 -10.81231 -3.4203791 -8.1733865 0 1209900 -8.1734759 -8.1734759 -0.34075447 -0.31149019 -0.43160929 -0.27916392 -8.1734759 0 1210000 -8.1734784 -8.1734784 -0.062178333 -0.016117634 -0.1319216 -0.038495763 -8.1734784 0 1210100 -8.1734784 -8.1734784 0.0015096515 0.00034724889 -0.0020960403 0.0062777458 -8.1734784 0 1210200 -8.1734784 -8.1734784 0.00017293498 0.00021682485 3.8439768e-06 0.00029813612 -8.1734784 0 1210251 -8.1734784 -8.1734784 1.5278131e-06 4.4488058e-06 1.2271214e-05 -1.2136581e-05 -8.1734784 0 Loop time of 7.53776 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17297921487 -8.17347839401 -8.17347839401 Force two-norm initial, final = 0.0845865 4.96325e-08 Force max component initial, final = 0.0821972 3.30107e-08 Final line search alpha, max atom move = 1 3.30107e-08 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.932 | 6.932 | 6.932 | 0.0 | 91.96 Neigh | 0.12794 | 0.12794 | 0.12794 | 0.0 | 1.70 Comm | 0.075813 | 0.075813 | 0.075813 | 0.0 | 1.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.01 Other | | 0.4008 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1210251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210251 -8.1686148 -8.1686148 9.3892166 -2.4199245 2.2516765 28.335898 -8.1686148 0 1210300 -8.1690202 -8.1690202 -0.19861233 0.19618803 -0.761208 -0.03081701 -8.1690202 0 1210400 -8.1690411 -8.1690411 0.12990544 0.1685829 0.075649888 0.14548355 -8.1690411 0 1210500 -8.1690414 -8.1690414 0.058354725 0.021506437 0.06098648 0.092571257 -8.1690414 0 1210600 -8.1690416 -8.1690416 0.072029892 0.092394729 0.090687724 0.033007222 -8.1690416 0 1210700 -8.1690418 -8.1690418 0.00069700617 -0.0034274843 0.0072808645 -0.0017623617 -8.1690418 0 1210800 -8.1690418 -8.1690418 0.00093157887 0.0007461355 0.0041992282 -0.0021506271 -8.1690418 0 1210900 -8.1690418 -8.1690418 0.00036739073 7.9532543e-05 0.0010681823 -4.5542688e-05 -8.1690418 0 1211000 -8.1690418 -8.1690418 4.5040603e-05 2.1574349e-05 5.2080417e-05 6.1467043e-05 -8.1690418 0 1211058 -8.1690418 -8.1690418 -3.3869605e-06 -3.7988868e-06 -6.4249077e-06 6.2912948e-08 -8.1690418 0 Loop time of 12.9313 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 = -8.16861478823 -8.16904176083 -8.16904176083 Force two-norm initial, final = 0.0784284 2.24691e-08 Force max component initial, final = 0.0762309 1.72911e-08 Final line search alpha, max atom move = 1 1.72911e-08 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 93.07 Neigh | 0.12933 | 0.12933 | 0.12933 | 0.0 | 1.00 Comm | 0.18695 | 0.18695 | 0.18695 | 0.0 | 1.45 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.022185 | 0.022185 | 0.022185 | 0.0 | 0.17 Other | | 0.5578 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1211058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211058 -8.1648797 -8.1648797 8.1411072 -2.3018012 1.9295442 24.795579 -8.1648797 0 1211100 -8.1651906 -8.1651906 -0.2785506 -0.13135219 -0.97864402 0.27434442 -8.1651906 0 1211200 -8.1652076 -8.1652076 0.02389272 -0.06830403 0.0390222 0.10095999 -8.1652076 0 1211300 -8.1652077 -8.1652077 0.028939262 0.027031967 0.031955007 0.027830813 -8.1652077 0 1211400 -8.1652077 -8.1652077 0.044278234 0.12766029 0.0084694639 -0.0032950515 -8.1652077 0 1211500 -8.1652077 -8.1652077 0.028990465 0.034469272 0.036543126 0.015958998 -8.1652077 0 1211600 -8.1652077 -8.1652077 0.010692097 0.014303626 0.015437678 0.0023349876 -8.1652077 0 1211700 -8.1652077 -8.1652077 0.00051003523 0.00086450868 0.00076886573 -0.00010326871 -8.1652077 0 1211779 -8.1652077 -8.1652077 -1.6794028e-08 -4.5275145e-06 1.2138817e-05 -7.6616843e-06 -8.1652077 0 Loop time of 11.5437 on 1 procs for 721 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 = -8.16487965473 -8.16520771702 -8.16520771702 Force two-norm initial, final = 0.068658 1.34915e-07 Force max component initial, final = 0.066735 3.26817e-08 Final line search alpha, max atom move = 0.5 1.63408e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 94.12 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.20 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 1.02 Output | 0.016574 | 0.016574 | 0.016574 | 0.0 | 0.14 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.16 Other | | 0.5038 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1211779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211779 -8.1618181 -8.1618181 6.7025022 -2.0378166 1.5697088 20.575614 -8.1618181 0 1211800 -8.1620217 -8.1620217 0.36510057 0.31718646 0.44180561 0.33630964 -8.1620217 0 1211900 -8.1620418 -8.1620418 0.41468023 0.076509408 0.30488345 0.86264785 -8.1620418 0 1212000 -8.1620456 -8.1620456 -0.32735209 -0.10166686 -0.29007192 -0.59031749 -8.1620456 0 1212100 -8.1620462 -8.1620462 0.077864558 0.040255541 0.052135985 0.14120215 -8.1620462 0 1212200 -8.1620463 -8.1620463 -0.0014895296 -0.0054449363 0.0013824283 -0.00040608065 -8.1620463 0 1212300 -8.1620463 -8.1620463 -6.18406e-05 -0.00020649763 -4.7132671e-05 6.8108505e-05 -8.1620463 0 1212391 -8.1620463 -8.1620463 3.464393e-05 -5.1353634e-05 -8.4964812e-05 0.00024025024 -8.1620463 0 Loop time of 9.80967 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 = -8.16181809644 -8.16204634221 -8.16204634221 Force two-norm initial, final = 0.0570002 7.02929e-07 Force max component initial, final = 0.0553986 6.46854e-07 Final line search alpha, max atom move = 1 6.46854e-07 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2654 | 9.2654 | 9.2654 | 0.0 | 94.45 Neigh | 0.027329 | 0.027329 | 0.027329 | 0.0 | 0.28 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 1.37 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.3812 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1212391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212391 -8.1594272 -8.1594272 5.2395121 -1.6563837 1.2176138 16.157306 -8.1594272 0 1212400 -8.1595309 -8.1595309 -1.7017444 7.9749908 -6.3179374 -6.7622865 -8.1595309 0 1212500 -8.1595664 -8.1595664 -0.34606901 -0.57767644 -0.17278812 -0.28774247 -8.1595664 0 1212600 -8.1595685 -8.1595685 -0.041591123 -0.20344236 -0.11110653 0.18977553 -8.1595685 0 1212700 -8.1595692 -8.1595692 -0.030922723 -0.23568612 0.071849077 0.07106887 -8.1595692 0 1212800 -8.1595699 -8.1595699 0.057778624 0.056929228 -0.0072954425 0.12370209 -8.1595699 0 1212900 -8.1595699 -8.1595699 -0.013812377 -0.029518757 -0.020653417 0.0087350429 -8.1595699 0 1213000 -8.1595699 -8.1595699 -0.0073922448 -0.00080255092 -0.0052044339 -0.01616975 -8.1595699 0 1213100 -8.1595699 -8.1595699 -0.0053194398 -0.006264831 -0.0046500825 -0.0050434059 -8.1595699 0 1213183 -8.1595699 -8.1595699 0.0001167439 6.2684042e-05 0.00014416989 0.00014337778 -8.1595699 0 Loop time of 12.7222 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 = -8.15942722546 -8.15956994977 -8.15956994977 Force two-norm initial, final = 0.044773 7.99864e-07 Force max component initial, final = 0.0435168 3.88388e-07 Final line search alpha, max atom move = 1 3.88388e-07 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 94.59 Neigh | 0.08923 | 0.08923 | 0.08923 | 0.0 | 0.70 Comm | 0.18636 | 0.18636 | 0.18636 | 0.0 | 1.46 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.17 Other | | 0.3902 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1213183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213183 -8.1576968 -8.1576968 3.7913671 -1.2216478 0.87910923 11.71664 -8.1576968 0 1213200 -8.1577618 -8.1577618 1.7976024 1.5945033 1.6775019 2.120802 -8.1577618 0 1213300 -8.1577718 -8.1577718 -0.47469611 0.089786672 -0.99882595 -0.51504906 -8.1577718 0 1213400 -8.157773 -8.157773 0.03964221 0.095529181 0.022780204 0.00061724376 -8.157773 0 1213500 -8.1577731 -8.1577731 0.013524374 0.072457764 -0.024690347 -0.0071942948 -8.1577731 0 1213600 -8.1577731 -8.1577731 -0.0042124826 -0.0017753986 -0.0068807555 -0.0039812938 -8.1577731 0 1213700 -8.1577731 -8.1577731 -0.0032260931 -0.00059350044 -0.0038626401 -0.0052221387 -8.1577731 0 1213800 -8.1577731 -8.1577731 -1.9792062e-06 -0.00018590055 5.040071e-05 0.00012956222 -8.1577731 0 1213900 -8.1577731 -8.1577731 0.00020289927 5.7462574e-05 0.0003519215 0.00019931375 -8.1577731 0 1213978 -8.1577731 -8.1577731 -0.00012067916 -0.00019658381 -4.1476214e-05 -0.00012397746 -8.1577731 0 Loop time of 12.7202 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 = -8.15769677246 -8.15777313314 -8.15777313314 Force two-norm initial, final = 0.0324736 6.36803e-07 Force max component initial, final = 0.031565 5.29716e-07 Final line search alpha, max atom move = 1 5.29716e-07 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 93.79 Neigh | 0.02448 | 0.02448 | 0.02448 | 0.0 | 0.19 Comm | 0.24344 | 0.24344 | 0.24344 | 0.0 | 1.91 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.17 Other | | 0.4997 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1213978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213978 -8.1566137 -8.1566137 2.3234464 -0.83715753 0.51739042 7.2901062 -8.1566137 0 1214000 -8.156641 -8.156641 -0.17107114 -0.48335958 -0.97384437 0.94399052 -8.156641 0 1214100 -8.156644 -8.156644 0.038609553 0.013316795 0.085372896 0.017138969 -8.156644 0 1214200 -8.156644 -8.156644 0.023154336 0.019616088 0.02759811 0.022248811 -8.156644 0 1214222 -8.156644 -8.156644 6.2643442e-05 0.00020556233 0.00013848233 -0.00015611433 -8.156644 0 Loop time of 3.87739 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15661372816 -8.15664401359 -8.15664401359 Force two-norm initial, final = 0.0202264 1.31909e-06 Force max component initial, final = 0.0196436 5.53974e-07 Final line search alpha, max atom move = 1 5.53974e-07 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6072 | 3.6072 | 3.6072 | 0.0 | 93.03 Neigh | 0.040785 | 0.040785 | 0.040785 | 0.0 | 1.05 Comm | 0.0095072 | 0.0095072 | 0.0095072 | 0.0 | 0.25 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.016826 | 0.016826 | 0.016826 | 0.0 | 0.43 Other | | 0.203 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 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 : 1214222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214222 -8.1561644 -8.1561644 0.95467297 -0.38124453 0.2133632 3.0319002 -8.1561644 0 1214300 -8.1561697 -8.1561697 0.001507244 0.024437429 0.025647037 -0.045562735 -8.1561697 0 1214400 -8.1561698 -8.1561698 0.00074821147 -0.0098788894 -0.010375309 0.022498832 -8.1561698 0 1214500 -8.1561698 -8.1561698 -0.0084293157 -0.0029715484 -0.0033832994 -0.018933099 -8.1561698 0 1214600 -8.1561698 -8.1561698 0.00012368014 -0.00027666394 0.0001724767 0.00047522767 -8.1561698 0 1214643 -8.1561698 -8.1561698 0.00055624544 5.6262656e-05 0.00052057383 0.0010918998 -8.1561698 0 Loop time of 6.70317 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 = -8.15616437051 -8.15616977217 -8.15616977217 Force two-norm initial, final = 0.00842602 3.34268e-06 Force max component initial, final = 0.00817064 2.94255e-06 Final line search alpha, max atom move = 1 2.94255e-06 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3409 | 6.3409 | 6.3409 | 0.0 | 94.60 Neigh | 0.023057 | 0.023057 | 0.023057 | 0.0 | 0.34 Comm | 0.13889 | 0.13889 | 0.13889 | 0.0 | 2.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.01 Other | | 0.1993 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1214643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214643 -8.1563405 -8.1563405 -0.40753709 0.027142402 -0.072753186 -1.1770005 -8.1563405 0 1214700 -8.1563412 -8.1563412 -0.010673693 -0.008377977 -0.0073891317 -0.01625397 -8.1563412 0 1214800 -8.1563412 -8.1563412 -0.00013623161 -0.0004649995 -0.00041850938 0.00047481406 -8.1563412 0 1214900 -8.1563412 -8.1563412 0.00021991371 0.0002417155 0.0002499326 0.00016809304 -8.1563412 0 1214985 -8.1563412 -8.1563412 1.5113276e-06 9.0644904e-06 1.6014312e-06 -6.1319387e-06 -8.1563412 0 Loop time of 5.42228 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15634048337 -8.15634119898 -8.15634119898 Force two-norm initial, final = 0.00323155 3.2769e-08 Force max component initial, final = 0.00317205 2.44286e-08 Final line search alpha, max atom move = 1 2.44286e-08 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1164 | 5.1164 | 5.1164 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 2.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.01 Other | | 0.194 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1214985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214985 -8.157144 -8.157144 -1.6772572 0.48812246 -0.34938107 -5.170513 -8.157144 0 1215000 -8.1571565 -8.1571565 -0.079357076 0.32842342 -0.59240184 0.025907193 -8.1571565 0 1215100 -8.1571592 -8.1571592 0.092276548 0.11594659 -0.048711195 0.20959425 -8.1571592 0 1215200 -8.1571594 -8.1571594 0.02881975 0.0034336766 0.027313763 0.05571181 -8.1571594 0 1215300 -8.1571595 -8.1571595 0.028465402 -0.02647191 0.093234465 0.018633653 -8.1571595 0 1215400 -8.1571595 -8.1571595 -0.0010915309 -0.0042313733 -0.0031461283 0.0041029089 -8.1571595 0 1215500 -8.1571595 -8.1571595 -0.00011634168 -0.00012930552 -0.00013328212 -8.643739e-05 -8.1571595 0 1215600 -8.1571595 -8.1571595 -2.9336537e-06 -2.2735047e-07 -4.0066966e-07 -8.172941e-06 -8.1571595 0 1215691 -8.1571595 -8.1571595 -3.4334991e-13 6.13106e-10 -6.95255e-10 8.1118954e-11 -8.1571595 0 Loop time of 11.2004 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15714396031 -8.15715951548 -8.15715951548 Force two-norm initial, final = 0.0142996 1.95203e-10 Force max component initial, final = 0.0139344 3.88368e-11 Final line search alpha, max atom move = 0.5 1.94184e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 93.73 Neigh | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.01 Comm | 0.13704 | 0.13704 | 0.13704 | 0.0 | 1.22 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.01 Other | | 0.5623 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1215691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215691 -8.1585857 -8.1585857 -2.9488491 0.87383963 -0.64818714 -9.0721997 -8.1585857 0 1215700 -8.1586189 -8.1586189 -0.8677018 -0.77715041 -0.2734955 -1.5524595 -8.1586189 0 1215800 -8.1586348 -8.1586348 0.017714927 0.06317441 -0.019471849 0.0094422206 -8.1586348 0 1215900 -8.1586352 -8.1586352 -0.017898432 -0.0049699663 -0.030476598 -0.018248733 -8.1586352 0 1216000 -8.1586352 -8.1586352 -0.0047986798 -0.005811631 -0.0040306031 -0.0045538053 -8.1586352 0 1216100 -8.1586352 -8.1586352 -0.00049259464 -0.00023845332 -0.0001455487 -0.0010937819 -8.1586352 0 1216103 -8.1586352 -8.1586352 -0.0012243327 -0.0010190273 -0.0013593355 -0.0012946354 -8.1586352 0 Loop time of 6.5807 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 = -8.1585857425 -8.15863516827 -8.15863516827 Force two-norm initial, final = 0.0251106 5.85933e-06 Force max component initial, final = 0.0244471 3.66249e-06 Final line search alpha, max atom move = 1 3.66249e-06 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1437 | 6.1437 | 6.1437 | 0.0 | 93.36 Neigh | 0.024597 | 0.024597 | 0.024597 | 0.0 | 0.37 Comm | 0.093735 | 0.093735 | 0.093735 | 0.0 | 1.42 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.01 Other | | 0.3176 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1216103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216103 -8.1606832 -8.1606832 -4.1817265 1.2422508 -0.93614205 -12.851288 -8.1606832 0 1216200 -8.1607828 -8.1607828 -0.11429973 -0.48358017 0.32592557 -0.18524459 -8.1607828 0 1216300 -8.1607843 -8.1607843 -0.057545539 -0.17966743 0.0030726635 0.0039581505 -8.1607843 0 1216400 -8.1607847 -8.1607847 -0.018386626 -0.01319067 -0.03663734 -0.0053318696 -8.1607847 0 1216500 -8.1607847 -8.1607847 -0.0022761921 -0.00091041482 -0.0028942874 -0.003023874 -8.1607847 0 1216600 -8.1607848 -8.1607848 -0.00053068249 -0.00067782278 0.0018710333 -0.002785258 -8.1607848 0 1216700 -8.1607848 -8.1607848 8.9190939e-06 1.0049545e-05 1.5555927e-05 1.1518089e-06 -8.1607848 0 1216751 -8.1607848 -8.1607848 -2.1906339e-07 -1.1448289e-07 1.7807321e-06 -2.3234394e-06 -8.1607848 0 Loop time of 10.3567 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 = -8.16068318281 -8.16078475059 -8.16078475059 Force two-norm initial, final = 0.0355803 8.06836e-09 Force max component initial, final = 0.0346251 6.26002e-09 Final line search alpha, max atom move = 1 6.26002e-09 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7698 | 9.7698 | 9.7698 | 0.0 | 94.33 Neigh | 0.068175 | 0.068175 | 0.068175 | 0.0 | 0.66 Comm | 0.20879 | 0.20879 | 0.20879 | 0.0 | 2.02 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.3082 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1216751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216751 -8.163449 -8.163449 -5.3589226 1.5871783 -1.2046587 -16.459287 -8.163449 0 1216800 -8.1636129 -8.1636129 -0.38800159 -0.20266869 -0.45948143 -0.50185464 -8.1636129 0 1216900 -8.1636192 -8.1636192 0.29708505 -0.014201573 0.31000896 0.59544776 -8.1636192 0 1217000 -8.1636193 -8.1636193 -0.017609531 0.0036154566 0.014545554 -0.070989604 -8.1636193 0 1217100 -8.1636193 -8.1636193 0.0013197547 0.019409555 -0.040048206 0.024597914 -8.1636193 0 1217200 -8.1636193 -8.1636193 0.00057438947 0.0019964662 0.00034335838 -0.00061665617 -8.1636193 0 1217275 -8.1636193 -8.1636193 0.0001858245 -0.0001143238 0.00025418217 0.00041761513 -8.1636193 0 Loop time of 8.3647 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.163448954 -8.16361930823 -8.16361930823 Force two-norm initial, final = 0.0455735 1.43444e-06 Force max component initial, final = 0.0443358 1.12492e-06 Final line search alpha, max atom move = 1 1.12492e-06 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7494 | 7.7494 | 7.7494 | 0.0 | 92.64 Neigh | 0.03021 | 0.03021 | 0.03021 | 0.0 | 0.36 Comm | 0.17184 | 0.17184 | 0.17184 | 0.0 | 2.05 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.01 Other | | 0.4119 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1217275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217275 -8.1668829 -8.1668829 -6.4712048 1.8647006 -1.4661875 -19.812127 -8.1668829 0 1217300 -8.1671137 -8.1671137 -0.052529391 0.033851207 0.88659601 -1.0780354 -8.1671137 0 1217400 -8.1671327 -8.1671327 0.29816421 0.70124767 0.66050898 -0.46726403 -8.1671327 0 1217500 -8.1671348 -8.1671348 0.0067816005 0.079766219 0.053000478 -0.1124219 -8.1671348 0 1217600 -8.167135 -8.167135 0.034778432 0.087335751 0.010682708 0.0063168386 -8.167135 0 1217700 -8.167135 -8.167135 0.0029473613 0.012960974 -0.0012590078 -0.0028598824 -8.167135 0 1217800 -8.167135 -8.167135 0.0068376943 0.029124983 0.018339704 -0.026951605 -8.167135 0 1217900 -8.167135 -8.167135 0.0082639116 0.016736116 0.019687006 -0.011631387 -8.167135 0 1218000 -8.167135 -8.167135 -0.00073059247 0.00055030216 0.0047501413 -0.0074922209 -8.167135 0 1218100 -8.167135 -8.167135 -0.00044003572 -0.00035403416 -0.00046704932 -0.00049902368 -8.167135 0 1218101 -8.167135 -8.167135 1.466626e-05 -2.0477492e-06 8.5953348e-05 -3.9906819e-05 -8.167135 0 Loop time of 13.261 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 = -8.16688287772 -8.16713504024 -8.16713504024 Force two-norm initial, final = 0.0548522 4.57169e-07 Force max component initial, final = 0.0533514 2.31387e-07 Final line search alpha, max atom move = 1 2.31387e-07 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.45 | 12.45 | 12.45 | 0.0 | 93.88 Neigh | 0.073472 | 0.073472 | 0.073472 | 0.0 | 0.55 Comm | 0.212 | 0.212 | 0.212 | 0.0 | 1.60 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 0.5235 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1218101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218101 -8.1709514 -8.1709514 -7.5203843 1.9560431 -1.7371336 -22.780062 -8.1709514 0 1218200 -8.1712812 -8.1712812 0.56185972 0.58159336 0.9070245 0.1969613 -8.1712812 0 1218300 -8.171289 -8.171289 -0.093731395 0.20533321 -0.12804285 -0.35848455 -8.171289 0 1218400 -8.1712902 -8.1712902 -0.052697098 -0.22958985 -0.18646584 0.2579644 -8.1712902 0 1218500 -8.1712908 -8.1712908 -0.0054256606 0.011967235 -0.0046545601 -0.023589656 -8.1712908 0 1218600 -8.1712908 -8.1712908 -0.0037698027 -0.0036697969 -0.00055810027 -0.0070815109 -8.1712908 0 1218700 -8.1712908 -8.1712908 -0.00057846925 -0.001129202 -0.00055456356 -5.1642149e-05 -8.1712908 0 1218719 -8.1712908 -8.1712908 0.00063578739 -0.00013061166 0.0017204263 0.00031754757 -8.1712908 0 Loop time of 9.86345 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 = -8.17095137513 -8.17129082984 -8.17129082984 Force two-norm initial, final = 0.0630365 4.8578e-06 Force max component initial, final = 0.0613219 4.62958e-06 Final line search alpha, max atom move = 1 4.62958e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3067 | 9.3067 | 9.3067 | 0.0 | 94.36 Neigh | 0.068643 | 0.068643 | 0.068643 | 0.0 | 0.70 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 1.24 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.22 Other | | 0.3439 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218719 -8.1755566 -8.1755566 -8.3040818 2.0071387 -1.9461198 -24.973264 -8.1755566 0 1218800 -8.1759633 -8.1759633 0.25644421 0.72355082 1.1415663 -1.0957844 -8.1759633 0 1218900 -8.1759718 -8.1759718 0.017927246 0.010434231 0.00038916393 0.042958341 -8.1759718 0 1219000 -8.175972 -8.175972 0.05683812 0.056686083 0.034516774 0.079311504 -8.175972 0 1219100 -8.1759721 -8.1759721 0.0046297541 0.0057179065 0.0029908619 0.0051804937 -8.1759721 0 1219200 -8.1759721 -8.1759721 0.00066897088 0.00062801298 0.00084404002 0.00053485964 -8.1759721 0 1219287 -8.1759721 -8.1759721 3.4829054e-05 -0.00071187701 0.00044600501 0.00037035916 -8.1759721 0 Loop time of 9.14933 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 = -8.17555659056 -8.17597206671 -8.17597206671 Force two-norm initial, final = 0.0690873 2.67494e-06 Force max component initial, final = 0.0671986 1.91452e-06 Final line search alpha, max atom move = 1 1.91452e-06 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6444 | 8.6444 | 8.6444 | 0.0 | 94.48 Neigh | 0.16199 | 0.16199 | 0.16199 | 0.0 | 1.77 Comm | 0.1215 | 0.1215 | 0.1215 | 0.0 | 1.33 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.24 Other | | 0.1997 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1219287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219287 -8.1804868 -8.1804868 -8.6737959 1.927477 -2.079239 -25.869626 -8.1804868 0 1219300 -8.1808513 -8.1808513 1.3957937 1.8495364 1.4380831 0.89976159 -8.1808513 0 1219400 -8.180938 -8.180938 -0.77866066 -0.92487243 -0.85540329 -0.55570624 -8.180938 0 1219500 -8.18094 -8.18094 -0.14752929 -0.33205594 0.16563208 -0.27616402 -8.18094 0 1219600 -8.1809402 -8.1809402 0.030871513 0.093508715 -0.0086514826 0.0077573066 -8.1809402 0 1219700 -8.1809403 -8.1809403 0.010656338 -0.082915255 0.092460735 0.022423534 -8.1809403 0 1219800 -8.1809403 -8.1809403 -0.00026732214 0.0018601389 -0.00043079182 -0.0022313135 -8.1809403 0 1219900 -8.1809403 -8.1809403 -0.00086216186 0.0026377439 -0.0058493454 0.00062511592 -8.1809403 0 1220000 -8.1809403 -8.1809403 -0.00020247921 -0.00032462676 -0.00032689784 4.4086972e-05 -8.1809403 0 1220025 -8.1809403 -8.1809403 9.7948057e-05 0.000125206 0.00013607579 3.2562377e-05 -8.1809403 0 Loop time of 11.8142 on 1 procs for 738 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18048679445 -8.18094031528 -8.18094031528 Force two-norm initial, final = 0.0715567 5.36077e-07 Force max component initial, final = 0.0695802 3.65858e-07 Final line search alpha, max atom move = 1 3.65858e-07 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.065 | 11.065 | 11.065 | 0.0 | 93.66 Neigh | 0.12289 | 0.12289 | 0.12289 | 0.0 | 1.04 Comm | 0.20166 | 0.20166 | 0.20166 | 0.0 | 1.71 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.19 Other | | 0.4026 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1220025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220025 -8.1853487 -8.1853487 -8.3903811 1.6676908 -2.0653781 -24.773456 -8.1853487 0 1220100 -8.1857606 -8.1857606 0.25780232 2.0812819 0.039043766 -1.3469187 -8.1857606 0 1220200 -8.1857676 -8.1857676 -0.027269745 -0.043661076 -0.00055471693 -0.037593442 -8.1857676 0 1220300 -8.1857677 -8.1857677 0.012833457 0.0038526458 0.055457477 -0.020809752 -8.1857677 0 1220400 -8.1857677 -8.1857677 -0.0053090206 -0.0047753994 -0.013001818 0.0018501554 -8.1857677 0 1220500 -8.1857677 -8.1857677 0.0015171472 0.0027539249 0.0056646438 -0.0038671271 -8.1857677 0 1220600 -8.1857677 -8.1857677 -4.7973727e-07 -3.4790585e-06 -3.2633406e-06 5.3031873e-06 -8.1857677 0 1220682 -8.1857677 -8.1857677 2.3033391e-07 2.6839873e-07 7.4025068e-07 -3.1764766e-07 -8.1857677 0 Loop time of 10.4856 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 = -8.18534872494 -8.18576769671 -8.18576769671 Force two-norm initial, final = 0.0685108 2.87546e-09 Force max component initial, final = 0.0666023 1.98945e-09 Final line search alpha, max atom move = 1 1.98945e-09 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6321 | 9.6321 | 9.6321 | 0.0 | 91.86 Neigh | 0.098458 | 0.098458 | 0.098458 | 0.0 | 0.94 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 1.38 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.042216 | 0.042216 | 0.042216 | 0.0 | 0.40 Other | | 0.5678 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 32 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 : 1220682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220682 -8.1895069 -8.1895069 -7.0488052 1.1545503 -1.7086962 -20.59227 -8.1895069 0 1220700 -8.1897539 -8.1897539 -0.027309427 -0.33818032 -0.38077284 0.63702488 -8.1897539 0 1220800 -8.1897947 -8.1897947 0.06696157 0.040874745 -0.064040506 0.22405047 -8.1897947 0 1220900 -8.1897956 -8.1897956 0.093177398 -0.12543736 -0.096451529 0.50142108 -8.1897956 0 1221000 -8.1897958 -8.1897958 0.011470216 -0.0021854967 0.0054507525 0.031145392 -8.1897958 0 1221100 -8.1897959 -8.1897959 -0.0015572142 -0.010408756 0.002366917 0.003370197 -8.1897959 0 1221200 -8.1897959 -8.1897959 -0.00059019107 0.00041644544 -0.0023977368 0.00021071814 -8.1897959 0 1221300 -8.1897959 -8.1897959 -0.0029082297 -0.0071339408 -0.00042697256 -0.0011637756 -8.1897959 0 1221400 -8.1897959 -8.1897959 -2.9958519e-05 -0.00017799215 0.00012940333 -4.128674e-05 -8.1897959 0 1221436 -8.1897959 -8.1897959 3.7570511e-06 -2.0809225e-06 5.8428843e-06 7.5091915e-06 -8.1897959 0 Loop time of 12.0015 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18950691522 -8.18979586743 -8.18979586743 Force two-norm initial, final = 0.0569189 3.96548e-07 Force max component initial, final = 0.0553386 8.46973e-08 Final line search alpha, max atom move = 0.5 4.23487e-08 Iterations, force evaluations = 754 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 93.89 Neigh | 0.13622 | 0.13622 | 0.13622 | 0.0 | 1.14 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 1.14 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 0.01 Other | | 0.4588 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 1221436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221436 -8.1921287 -8.1921287 -4.363385 0.5448958 -0.98608436 -12.648967 -8.1921287 0 1221500 -8.1922333 -8.1922333 -0.47529823 -0.3625292 -0.7564557 -0.30690978 -8.1922333 0 1221600 -8.1922357 -8.1922357 -0.024531369 -0.004279534 -0.041203787 -0.028110786 -8.1922357 0 1221700 -8.1922358 -8.1922358 -0.010134133 0.041195421 -0.046985663 -0.024612158 -8.1922358 0 1221800 -8.1922358 -8.1922358 0.0055487492 0.0031401314 0.0041596828 0.0093464333 -8.1922358 0 1221900 -8.1922358 -8.1922358 0.0025158335 0.0031694899 0.0037994775 0.00057853315 -8.1922358 0 1222000 -8.1922358 -8.1922358 -1.2763404e-05 0.0012184618 0.00073289202 -0.001989644 -8.1922358 0 1222092 -8.1922358 -8.1922358 -0.00031150621 0.00020471471 -8.9458809e-06 -0.0011302875 -8.1922358 0 Loop time of 10.442 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19212873844 -8.19223577626 -8.19223577626 Force two-norm initial, final = 0.0349361 3.22358e-06 Force max component initial, final = 0.033981 3.03662e-06 Final line search alpha, max atom move = 1 3.03662e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8645 | 9.8645 | 9.8645 | 0.0 | 94.47 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 0.25 Comm | 0.13963 | 0.13963 | 0.13963 | 0.0 | 1.34 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.21 Other | | 0.3899 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1222092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222092 -8.1924859 -8.1924859 -0.47135933 -0.1369099 0.072326413 -1.3494945 -8.1924859 0 1222100 -8.1924867 -8.1924867 -0.071542741 0.11701749 0.37340379 -0.7050495 -8.1924867 0 1222200 -8.1924871 -8.1924871 -0.0014273698 0.0024078913 0.00073135016 -0.0074213508 -8.1924871 0 1222300 -8.1924871 -8.1924871 -0.00050846345 -0.0007604038 2.724579e-06 -0.00076771112 -8.1924871 0 1222400 -8.1924871 -8.1924871 8.2754006e-05 2.9184969e-05 0.00016684527 5.2231777e-05 -8.1924871 0 1222449 -8.1924871 -8.1924871 2.2754193e-05 2.2822573e-05 2.2857092e-05 2.2582913e-05 -8.1924871 0 Loop time of 5.65768 on 1 procs for 357 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 = -8.1924858665 -8.19248707931 -8.19248707931 Force two-norm initial, final = 0.00374244 1.37643e-07 Force max component initial, final = 0.00362467 6.13916e-08 Final line search alpha, max atom move = 0.5 3.06958e-08 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0921 | 5.0921 | 5.0921 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 2.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Other | | 0.4492 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1222449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222449 -8.1904208 -8.1904208 3.8239821 -0.85468183 1.2384867 11.088141 -8.1904208 0 1222500 -8.1904879 -8.1904879 -0.49395532 -0.88499689 -0.64538952 0.048520455 -8.1904879 0 1222600 -8.190495 -8.190495 0.0095934387 0.069856517 -0.0066759512 -0.03440025 -8.190495 0 1222700 -8.1904951 -8.1904951 0.0053162102 0.015520181 -0.025707901 0.02613635 -8.1904951 0 1222800 -8.1904951 -8.1904951 -0.0030677879 -0.0055506953 -0.0022809409 -0.0013717277 -8.1904951 0 1222900 -8.1904951 -8.1904951 -0.0027113343 -0.0017720567 -0.0032244739 -0.0031374725 -8.1904951 0 1223000 -8.1904951 -8.1904951 0.0002290364 -0.00016500149 -4.2964094e-05 0.00089507479 -8.1904951 0 1223100 -8.1904951 -8.1904951 4.0094711e-05 3.3169473e-05 0.00014970519 -6.2590526e-05 -8.1904951 0 1223140 -8.1904951 -8.1904951 -0.00016128397 -0.00027105991 -0.00014487386 -6.791814e-05 -8.1904951 0 Loop time of 10.9715 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 = -8.19042082914 -8.19049508936 -8.19049508936 Force two-norm initial, final = 0.0307684 8.50902e-07 Force max component initial, final = 0.0297815 7.2821e-07 Final line search alpha, max atom move = 1 7.2821e-07 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 93.80 Neigh | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.24 Comm | 0.21846 | 0.21846 | 0.21846 | 0.0 | 1.99 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.20 Other | | 0.4137 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1223140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223140 -8.1865227 -8.1865227 7.3290001 -1.6251168 2.18155 21.430567 -8.1865227 0 1223200 -8.1867835 -8.1867835 -0.69942122 -1.1493282 -1.0437205 0.094785052 -8.1867835 0 1223300 -8.1867876 -8.1867876 0.055903867 0.057777406 0.053087841 0.056846356 -8.1867876 0 1223400 -8.1867877 -8.1867877 0.017660534 0.018061624 0.018541184 0.016378796 -8.1867877 0 1223500 -8.1867877 -8.1867877 0.01604226 0.036549003 0.0001413638 0.011436411 -8.1867877 0 1223600 -8.1867877 -8.1867877 0.00046821991 -0.00013545118 0.0011098224 0.00043028849 -8.1867877 0 1223700 -8.1867877 -8.1867877 1.0839987e-07 3.9478839e-07 5.103225e-08 -1.2062103e-07 -8.1867877 0 1223800 -8.1867877 -8.1867877 1.7508146e-08 4.3116744e-08 -3.4030011e-09 1.2810695e-08 -8.1867877 0 1223809 -8.1867877 -8.1867877 -8.0415875e-09 -8.7619902e-09 -5.8374509e-09 -9.5253214e-09 -8.1867877 0 Loop time of 10.6575 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18652267248 -8.18678773636 -8.18678773636 Force two-norm initial, final = 0.0594113 6.80986e-11 Force max component initial, final = 0.0575692 2.55863e-11 Final line search alpha, max atom move = 1 2.55863e-11 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9109 | 9.9109 | 9.9109 | 0.0 | 92.99 Neigh | 0.091204 | 0.091204 | 0.091204 | 0.0 | 0.86 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 1.20 Output | 0.020611 | 0.020611 | 0.020611 | 0.0 | 0.19 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.01 Other | | 0.5052 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1223809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223809 -8.181723 -8.181723 9.3895372 -2.2718177 2.7068095 27.73362 -8.181723 0 1223900 -8.1821473 -8.1821473 -0.28290695 -0.95741013 0.64499695 -0.53630765 -8.1821473 0 1224000 -8.1821497 -8.1821497 -0.07806889 -0.21589661 -0.019068759 0.00075869744 -8.1821497 0 1224100 -8.1821501 -8.1821501 -0.058674842 0.088128217 -0.098340878 -0.16581187 -8.1821501 0 1224200 -8.1821503 -8.1821503 0.001494646 -0.042941017 0.024163012 0.023261943 -8.1821503 0 1224300 -8.1821503 -8.1821503 -0.012057759 -0.034058826 0.007020058 -0.0091345096 -8.1821503 0 1224400 -8.1821503 -8.1821503 -0.0058410982 -0.0081356121 -0.0051265674 -0.0042611151 -8.1821503 0 1224500 -8.1821503 -8.1821503 -0.0022746376 -0.0009181919 -0.0036219493 -0.0022837715 -8.1821503 0 1224600 -8.1821503 -8.1821503 3.2438602e-05 -8.8553252e-05 -0.00010223278 0.00028810184 -8.1821503 0 1224618 -8.1821503 -8.1821503 0.00029460083 0.00021223247 0.00044843011 0.00022313991 -8.1821503 0 Loop time of 12.865 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18172297767 -8.18215025904 -8.18215025904 Force two-norm initial, final = 0.0768849 1.49063e-06 Force max component initial, final = 0.0745234 1.20536e-06 Final line search alpha, max atom move = 1 1.20536e-06 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.16 | 12.16 | 12.16 | 0.0 | 94.52 Neigh | 0.073132 | 0.073132 | 0.073132 | 0.0 | 0.57 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.85 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.01 Other | | 0.5204 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1224618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224618 -8.176787 -8.176787 10.087567 -2.5552202 2.817826 30.000096 -8.176787 0 1224700 -8.1772652 -8.1772652 0.49826419 0.30887874 1.3469927 -0.1610789 -8.1772652 0 1224800 -8.1772694 -8.1772694 0.13480061 0.29437418 0.060814101 0.04921354 -8.1772694 0 1224900 -8.177271 -8.177271 0.13378867 0.13707434 -0.015212811 0.27950449 -8.177271 0 1225000 -8.1772742 -8.1772742 -0.35007893 -0.59251922 -0.49229163 0.034574056 -8.1772742 0 1225100 -8.1772745 -8.1772745 -0.0041386448 0.013813333 -0.024169044 -0.0020602235 -8.1772745 0 1225200 -8.1772745 -8.1772745 -0.00010763394 0.00018638633 -1.6981225e-05 -0.00049230691 -8.1772745 0 1225300 -8.1772745 -8.1772745 -3.408953e-05 -9.0843816e-06 -4.3664833e-06 -8.8817725e-05 -8.1772745 0 1225329 -8.1772745 -8.1772745 -6.3207283e-06 -5.1931954e-06 -9.8849272e-06 -3.8840624e-06 -8.1772745 0 Loop time of 11.3821 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17678703802 -8.17727447681 -8.17727447681 Force two-norm initial, final = 0.083149 5.45005e-08 Force max component initial, final = 0.0806451 2.65819e-08 Final line search alpha, max atom move = 1 2.65819e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.726 | 10.726 | 10.726 | 0.0 | 94.24 Neigh | 0.063487 | 0.063487 | 0.063487 | 0.0 | 0.56 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.92 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.4854 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1225329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225329 -8.1799779 -8.1799779 -5.2148956 -1.0649285 0.74193669 -15.321695 -8.1799779 0 1225400 -8.1801233 -8.1801233 -0.41943753 -0.60105465 -0.12711079 -0.53014714 -8.1801233 0 1225500 -8.1801296 -8.1801296 0.098514496 0.18870982 -0.1243301 0.23116377 -8.1801296 0 1225600 -8.18013 -8.18013 -0.00045428457 -0.017597584 0.010920793 0.0053139364 -8.18013 0 1225700 -8.18013 -8.18013 -0.0020399175 -0.0021042038 -0.0026911416 -0.0013244072 -8.18013 0 1225800 -8.18013 -8.18013 0.0010386677 0.0024490182 0.003103842 -0.002436857 -8.18013 0 1225900 -8.18013 -8.18013 3.0334138e-05 -0.00022283389 -0.00013888921 0.00045272552 -8.18013 0 1226000 -8.18013 -8.18013 2.9319441e-07 6.0959642e-07 1.131439e-06 -8.6145218e-07 -8.18013 0 1226035 -8.18013 -8.18013 -4.6789642e-10 -3.3321423e-09 9.5997889e-10 9.6847413e-10 -8.18013 0 Loop time of 11.3451 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17997791954 -8.18013002079 -8.18013002079 Force two-norm initial, final = 0.0422898 1.96145e-09 Force max component initial, final = 0.0412049 3.88372e-10 Final line search alpha, max atom move = 0.5 1.94186e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 92.73 Neigh | 0.0079269 | 0.0079269 | 0.0079269 | 0.0 | 0.07 Comm | 0.14193 | 0.14193 | 0.14193 | 0.0 | 1.25 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.01 Other | | 0.6736 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1226035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226035 -8.1751518 -8.1751518 9.4568477 -2.9313182 3.1882917 28.11357 -8.1751518 0 1226100 -8.1755733 -8.1755733 -0.12162198 -0.3030837 -0.18478614 0.12300389 -8.1755733 0 1226200 -8.1755785 -8.1755785 0.014330057 0.087864798 0.10830875 -0.15318338 -8.1755785 0 1226300 -8.1755791 -8.1755791 -0.24176814 -0.091564719 -0.22634727 -0.40739243 -8.1755791 0 1226400 -8.1755796 -8.1755796 0.0023111861 0.014829159 -0.0056976962 -0.0021979049 -8.1755796 0 1226500 -8.1755798 -8.1755798 -0.0002515716 7.1424183e-05 -0.00030442203 -0.00052171697 -8.1755798 0 1226600 -8.1755798 -8.1755798 1.9545119e-07 0.00014791006 -0.00052291864 0.00037559494 -8.1755798 0 1226694 -8.1755798 -8.1755798 -1.8068497e-05 -4.8279331e-06 -3.5799174e-05 -1.3578386e-05 -8.1755798 0 Loop time of 10.5687 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 = -8.17515177071 -8.1755797906 -8.1755797906 Force two-norm initial, final = 0.0781946 1.06938e-07 Force max component initial, final = 0.075587 9.62842e-08 Final line search alpha, max atom move = 1 9.62842e-08 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8602 | 9.8602 | 9.8602 | 0.0 | 93.30 Neigh | 0.074543 | 0.074543 | 0.074543 | 0.0 | 0.71 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 1.14 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.01 Other | | 0.5121 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1226694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226694 -8.1710849 -8.1710849 8.625542 -2.8097731 2.7724401 25.913959 -8.1710849 0 1226700 -8.1713238 -8.1713238 -5.6958706 -8.9808486 -5.9510189 -2.1557443 -8.1713238 0 1226800 -8.1714438 -8.1714438 -0.053631353 -0.017941426 0.034702788 -0.17765542 -8.1714438 0 1226900 -8.1714454 -8.1714454 0.10442162 0.22404699 0.029235408 0.059982473 -8.1714454 0 1227000 -8.1714462 -8.1714462 0.056646308 0.037110795 -0.049519639 0.18234777 -8.1714462 0 1227100 -8.1714469 -8.1714469 0.020639605 -0.0010032918 0.040360668 0.02256144 -8.1714469 0 1227200 -8.1714469 -8.1714469 -3.8607388e-05 -0.0027592054 0.0011863691 0.0014570141 -8.1714469 0 1227300 -8.1714469 -8.1714469 -0.0019246326 -0.0030146464 0.00020907273 -0.0029683242 -8.1714469 0 1227400 -8.1714469 -8.1714469 0.0021811252 0.0021325382 0.0021601165 0.0022507208 -8.1714469 0 1227500 -8.1714469 -8.1714469 1.9094184e-05 -2.2550263e-07 -9.8857221e-06 6.7393775e-05 -8.1714469 0 1227600 -8.1714469 -8.1714469 -6.3610412e-06 -2.6376164e-05 -1.3635418e-06 8.6565821e-06 -8.1714469 0 1227700 -8.1714469 -8.1714469 -4.8117644e-07 -8.1036294e-07 -2.9194718e-07 -3.412192e-07 -8.1714469 0 1227754 -8.1714469 -8.1714469 4.2975459e-10 2.8197962e-09 -2.4571768e-09 9.2664441e-10 -8.1714469 0 Loop time of 16.8699 on 1 procs for 1060 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 = -8.17108485504 -8.17144690484 -8.17144690484 Force two-norm initial, final = 0.0720505 3.97558e-11 Force max component initial, final = 0.0697017 7.58806e-12 Final line search alpha, max atom move = 0.5 3.79403e-12 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.603 | 15.603 | 15.603 | 0.0 | 92.49 Neigh | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.64 Comm | 0.28644 | 0.28644 | 0.28644 | 0.0 | 1.70 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.018568 | 0.018568 | 0.018568 | 0.0 | 0.11 Other | | 0.8528 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 16 Dangerous builds = 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 : 1227754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227754 -8.1676339 -8.1676339 7.4372188 -2.4732732 2.3236355 22.461294 -8.1676339 0 1227800 -8.1678951 -8.1678951 -0.10455185 -0.53066878 0.89980342 -0.68279019 -8.1678951 0 1227900 -8.1679048 -8.1679048 -0.075444903 -0.047488217 -0.10499954 -0.073846947 -8.1679048 0 1228000 -8.1679062 -8.1679062 -0.026076715 -0.068552339 0.03808988 -0.047767686 -8.1679062 0 1228100 -8.1679065 -8.1679065 -0.021302839 -0.024501671 -0.016585097 -0.02282175 -8.1679065 0 1228200 -8.1679065 -8.1679065 0.012940902 -0.003838544 0.025036434 0.017624816 -8.1679065 0 1228300 -8.1679065 -8.1679065 -0.0046624236 -0.0072663118 -0.0022427189 -0.0044782402 -8.1679065 0 1228400 -8.1679065 -8.1679065 0.0015387378 0.0017123714 0.0026324837 0.00027135825 -8.1679065 0 1228500 -8.1679065 -8.1679065 0.00025355542 -0.00046615148 0.0014348183 -0.00020800059 -8.1679065 0 1228599 -8.1679065 -8.1679065 3.5096195e-07 -0.00015659996 -0.00019936161 0.00035701445 -8.1679065 0 Loop time of 13.3894 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 = -8.16763392211 -8.16790654338 -8.16790654338 Force two-norm initial, final = 0.0624341 1.3311e-06 Force max component initial, final = 0.0604384 9.6063e-07 Final line search alpha, max atom move = 1 9.6063e-07 Iterations, force evaluations = 845 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.332 | 12.332 | 12.332 | 0.0 | 92.10 Neigh | 0.031522 | 0.031522 | 0.031522 | 0.0 | 0.24 Comm | 0.27363 | 0.27363 | 0.27363 | 0.0 | 2.04 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.01 Other | | 0.7506 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1228599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228599 -8.164846 -8.164846 5.999033 -2.0984934 1.8329826 18.26261 -8.164846 0 1228600 -8.1648551 -8.1648551 -3.6423476 -4.9281788 -3.7689621 -2.229902 -8.1648551 0 1228700 -8.1650241 -8.1650241 -0.41669508 -0.63706662 -0.41458554 -0.19843307 -8.1650241 0 1228800 -8.1650274 -8.1650274 -0.074382216 0.041324705 -0.026552977 -0.23791838 -8.1650274 0 1228900 -8.1650281 -8.1650281 0.033584414 0.03842928 0.18327404 -0.12095008 -8.1650281 0 1229000 -8.1650289 -8.1650289 -0.014699816 -0.032478334 -0.018108621 0.0064875076 -8.1650289 0 1229100 -8.165029 -8.165029 -0.012891193 -0.009942397 0.012659955 -0.041391137 -8.165029 0 1229200 -8.165029 -8.165029 0.0014236203 0.0012318459 0.0026759627 0.00036305219 -8.165029 0 1229300 -8.165029 -8.165029 3.8299945e-05 -7.5805163e-05 5.3957422e-05 0.00013674758 -8.165029 0 1229304 -8.165029 -8.165029 -1.5042697e-06 5.1736907e-06 -1.8366487e-05 8.6799876e-06 -8.165029 0 Loop time of 11.2629 on 1 procs for 705 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 = -8.16484596669 -8.16502895925 -8.16502895925 Force two-norm initial, final = 0.0507804 6.77967e-08 Force max component initial, final = 0.0491577 4.94502e-08 Final line search alpha, max atom move = 0.5 2.47251e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.248 | 10.248 | 10.248 | 0.0 | 90.99 Neigh | 0.030207 | 0.030207 | 0.030207 | 0.0 | 0.27 Comm | 0.252 | 0.252 | 0.252 | 0.0 | 2.24 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.058527 | 0.058527 | 0.058527 | 0.0 | 0.52 Other | | 0.6741 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1229304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229304 -8.1627307 -8.1627307 4.5283773 -1.646078 1.3643036 13.866906 -8.1627307 0 1229400 -8.1628374 -8.1628374 0.0038723205 0.0082372207 -0.0039655653 0.007345306 -8.1628374 0 1229500 -8.1628379 -8.1628379 -0.016234869 0.011420713 -0.058157178 -0.0019681421 -8.1628379 0 1229600 -8.162838 -8.162838 -0.06321503 -0.12210902 -0.055829617 -0.011706452 -8.162838 0 1229700 -8.1628381 -8.1628381 0.014605174 0.019711443 0.014364418 0.0097396594 -8.1628381 0 1229800 -8.1628381 -8.1628381 0.0022761061 0.00028529282 -0.0001739885 0.0067170139 -8.1628381 0 1229900 -8.1628381 -8.1628381 -0.0001396842 -9.5856459e-05 -0.00014961728 -0.00017357885 -8.1628381 0 1230000 -8.1628381 -8.1628381 3.4614571e-06 4.4330952e-07 2.4413126e-06 7.4997492e-06 -8.1628381 0 1230011 -8.1628381 -8.1628381 5.9266128e-08 -2.0407027e-08 9.8343223e-08 9.9862189e-08 -8.1628381 0 Loop time of 11.1995 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1627307362 -8.16283811895 -8.16283811895 Force two-norm initial, final = 0.0385721 6.98542e-09 Force max component initial, final = 0.0373365 1.79295e-09 Final line search alpha, max atom move = 0.5 8.96476e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 94.67 Neigh | 0.0056622 | 0.0056622 | 0.0056622 | 0.0 | 0.05 Comm | 0.17 | 0.17 | 0.17 | 0.0 | 1.52 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.20 Other | | 0.3994 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1230011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230011 -8.1612847 -8.1612847 3.0683859 -1.1786552 0.89685544 9.4869576 -8.1612847 0 1230100 -8.1613351 -8.1613351 -0.072430992 -0.12109367 -0.046719694 -0.04947961 -8.1613351 0 1230200 -8.1613353 -8.1613353 -0.03601575 -0.007184809 -0.034736271 -0.066126171 -8.1613353 0 1230300 -8.1613354 -8.1613354 -0.035191672 -0.073556027 -0.040996071 0.0089770805 -8.1613354 0 1230400 -8.1613358 -8.1613358 0.019492798 -0.039812877 -0.15283996 0.25113123 -8.1613358 0 1230500 -8.1613358 -8.1613358 -0.0043440553 -0.002431749 -0.0042841286 -0.0063162884 -8.1613358 0 1230600 -8.1613358 -8.1613358 0.00057957115 0.0050118238 0.0014787823 -0.0047518927 -8.1613358 0 1230700 -8.1613358 -8.1613358 0.0010595361 9.1278806e-05 0.0011118136 0.0019755158 -8.1613358 0 1230714 -8.1613358 -8.1613358 2.4225798e-05 -4.0828825e-05 0.00013459754 -2.1091326e-05 -8.1613358 0 Loop time of 11.2068 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16128470595 -8.16133580688 -8.16133580688 Force two-norm initial, final = 0.0263976 5.59287e-07 Force max component initial, final = 0.0255493 3.62536e-07 Final line search alpha, max atom move = 1 3.62536e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 93.99 Neigh | 0.0053935 | 0.0053935 | 0.0053935 | 0.0 | 0.05 Comm | 0.16569 | 0.16569 | 0.16569 | 0.0 | 1.48 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.022036 | 0.022036 | 0.022036 | 0.0 | 0.20 Other | | 0.48 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1230714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230714 -8.1604975 -8.1604975 1.6694874 -0.65601518 0.48102211 5.1834554 -8.1604975 0 1230800 -8.1605123 -8.1605123 -0.1332993 -0.076905491 -0.19425477 -0.12873764 -8.1605123 0 1230900 -8.1605129 -8.1605129 -0.050236332 -0.087719831 0.072060352 -0.13504952 -8.1605129 0 1231000 -8.160513 -8.160513 -0.00049169992 0.0028479817 -0.066450052 0.062126971 -8.160513 0 1231100 -8.160513 -8.160513 0.0061583252 0.0069040289 0.0065475462 0.0050234005 -8.160513 0 1231200 -8.160513 -8.160513 0.002618377 0.0034668714 0.0026251482 0.0017631114 -8.160513 0 1231300 -8.160513 -8.160513 0.00046408851 0.00057163559 0.00018601714 0.00063461279 -8.160513 0 1231400 -8.160513 -8.160513 0.00017986987 0.00019140755 9.5451036e-05 0.00025275102 -8.160513 0 1231419 -8.160513 -8.160513 -2.9213528e-08 -6.7261244e-08 3.7448579e-08 -5.782792e-08 -8.160513 0 Loop time of 11.29 on 1 procs for 705 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 = -8.16049746334 -8.16051301512 -8.16051301512 Force two-norm initial, final = 0.0144261 2.43062e-08 Force max component initial, final = 0.0139617 4.61802e-09 Final line search alpha, max atom move = 1 4.61802e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.757 | 10.757 | 10.757 | 0.0 | 95.28 Neigh | 0.0027099 | 0.0027099 | 0.0027099 | 0.0 | 0.02 Comm | 0.17794 | 0.17794 | 0.17794 | 0.0 | 1.58 Output | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.15 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.01 Other | | 0.3345 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1231419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231419 -8.1603635 -8.1603635 0.29609793 -0.14773574 0.09126299 0.94476655 -8.1603635 0 1231500 -8.160364 -8.160364 0.0072973292 -0.039187551 -0.0063313218 0.06741086 -8.160364 0 1231600 -8.1603641 -8.1603641 -0.0077692728 -0.0079847326 -0.009325444 -0.0059976419 -8.1603641 0 1231700 -8.1603641 -8.1603641 -0.00061826762 0.0026090709 0.00080063476 -0.0052645085 -8.1603641 0 1231757 -8.1603641 -8.1603641 0.0003143029 0.00039720182 0.00031058051 0.00023512636 -8.1603641 0 Loop time of 5.36554 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16036349722 -8.16036405585 -8.16036405585 Force two-norm initial, final = 0.0026459 1.70734e-06 Force max component initial, final = 0.00254497 1.06998e-06 Final line search alpha, max atom move = 1 1.06998e-06 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1341 | 5.1341 | 5.1341 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073984 | 0.073984 | 0.073984 | 0.0 | 1.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.01 Other | | 0.1566 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1231757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231757 -8.1608779 -8.1608779 -1.0803492 0.29457723 -0.28568919 -3.2499356 -8.1608779 0 1231800 -8.1608836 -8.1608836 0.029349346 -0.058403407 0.0011629156 0.14528853 -8.1608836 0 1231900 -8.1608839 -8.1608839 -0.067327938 -0.020550229 -0.1426712 -0.038762385 -8.1608839 0 1232000 -8.1608839 -8.1608839 -0.027139222 -0.052174256 0.00023638637 -0.029479796 -8.1608839 0 1232100 -8.1608839 -8.1608839 -0.0017932988 0.00019140124 -0.013410769 0.007839471 -8.1608839 0 1232200 -8.1608839 -8.1608839 -0.0006256723 -0.00091671268 -0.00085312316 -0.00010718106 -8.1608839 0 1232281 -8.1608839 -8.1608839 -0.00017977044 -0.00018598219 -0.0001937224 -0.00015960674 -8.1608839 0 Loop time of 8.31941 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16087790662 -8.16088389391 -8.16088389391 Force two-norm initial, final = 0.00899269 8.89318e-07 Force max component initial, final = 0.00875467 5.21821e-07 Final line search alpha, max atom move = 1 5.21821e-07 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9232 | 7.9232 | 7.9232 | 0.0 | 95.24 Neigh | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.02 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 1.37 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.01 Other | | 0.2798 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1232281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232281 -8.1620448 -8.1620448 -2.3633811 0.78541426 -0.6535631 -7.2219944 -8.1620448 0 1232300 -8.1620717 -8.1620717 0.1522662 0.11122166 0.30574824 0.0398287 -8.1620717 0 1232400 -8.1620756 -8.1620756 -0.035143213 0.11352423 -0.069154363 -0.14979951 -8.1620756 0 1232500 -8.1620757 -8.1620757 0.022588285 0.010788278 0.014381746 0.04259483 -8.1620757 0 1232600 -8.1620757 -8.1620757 -0.021006709 -0.053615843 -0.00559368 -0.0038106053 -8.1620757 0 1232700 -8.1620757 -8.1620757 0.0076488898 0.012714221 -0.0041373893 0.014369837 -8.1620757 0 1232800 -8.1620757 -8.1620757 0.0055530848 -0.002862179 0.0096021842 0.0099192493 -8.1620757 0 1232900 -8.1620757 -8.1620757 0.0065260213 0.0071955349 0.0048403662 0.007542163 -8.1620757 0 1233000 -8.1620757 -8.1620757 -0.016087835 -0.022195171 -0.011941323 -0.01412701 -8.1620757 0 1233100 -8.1620757 -8.1620757 -0.0026554796 0.0006028597 0.00012258778 -0.0086918864 -8.1620757 0 1233200 -8.1620757 -8.1620757 6.911871e-05 0.0002104324 8.5461133e-05 -8.8537401e-05 -8.1620757 0 1233300 -8.1620757 -8.1620757 3.9494059e-05 2.9280363e-05 2.8531225e-05 6.0670589e-05 -8.1620757 0 1233338 -8.1620757 -8.1620757 -1.1166524e-08 2.0156985e-07 -3.4569912e-07 1.106297e-07 -8.1620757 0 Loop time of 16.9541 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16204476887 -8.16207574522 -8.16207574522 Force two-norm initial, final = 0.020039 7.64242e-08 Force max component initial, final = 0.0194535 1.50162e-08 Final line search alpha, max atom move = 0.5 7.50812e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.098 | 16.098 | 16.098 | 0.0 | 94.95 Neigh | 0.020454 | 0.020454 | 0.020454 | 0.0 | 0.12 Comm | 0.26132 | 0.26132 | 0.26132 | 0.0 | 1.54 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0022886 | 0.0022886 | 0.0022886 | 0.0 | 0.01 Other | | 0.5721 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1233338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233338 -8.1638736 -8.1638736 -3.6408423 1.199115 -1.0465122 -11.07513 -8.1638736 0 1233400 -8.1639478 -8.1639478 -0.0096019816 -0.31587899 -0.88147963 1.1685527 -8.1639478 0 1233500 -8.1639484 -8.1639484 0.052908246 0.049235087 0.039640235 0.069849417 -8.1639484 0 1233600 -8.1639484 -8.1639484 -6.9579615e-05 -1.5508199e-05 -2.3703926e-07 -0.00019299361 -8.1639484 0 1233700 -8.1639484 -8.1639484 0.00013177728 0.00015665196 0.0001323689 0.00010631098 -8.1639484 0 1233800 -8.1639484 -8.1639484 2.5593221e-06 2.163759e-06 2.1460229e-06 3.3681844e-06 -8.1639484 0 1233900 -8.1639484 -8.1639484 -1.5749826e-09 -1.2431771e-08 -1.1989666e-08 1.9696489e-08 -8.1639484 0 1234000 -8.1639484 -8.1639484 2.0423269e-09 3.6814033e-09 2.928334e-09 -4.8275652e-10 -8.1639484 0 1234034 -8.1639484 -8.1639484 -3.7747024e-09 -8.1062772e-11 4.6144673e-09 -1.5857512e-08 -8.1639484 0 Loop time of 12.8462 on 1 procs for 696 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16387359985 -8.16394844898 -8.16394844898 Force two-norm initial, final = 0.0307472 4.45545e-11 Force max component initial, final = 0.0298287 4.27092e-11 Final line search alpha, max atom move = 1 4.27092e-11 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.859 | 11.859 | 11.859 | 0.0 | 92.31 Neigh | 0.047983 | 0.047983 | 0.047983 | 0.0 | 0.37 Comm | 0.19983 | 0.19983 | 0.19983 | 0.0 | 1.56 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.738 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1234034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234034 -8.1663743 -8.1663743 -4.8565892 1.5991833 -1.4253903 -14.743561 -8.1663743 0 1234100 -8.1665055 -8.1665055 0.46599492 0.71034371 1.3273008 -0.63965972 -8.1665055 0 1234200 -8.1665099 -8.1665099 0.011875826 -0.0055666746 0.046157552 -0.0049633992 -8.1665099 0 1234300 -8.16651 -8.16651 -0.014175768 -0.02488229 -0.014407037 -0.0032379774 -8.16651 0 1234400 -8.16651 -8.16651 -0.0052055148 0.033980975 0.021724389 -0.071321909 -8.16651 0 1234500 -8.16651 -8.16651 0.0036864463 0.0031950206 0.0019416025 0.0059227159 -8.16651 0 1234600 -8.16651 -8.16651 0.00089193453 -9.0698838e-05 0.0011322196 0.0016342828 -8.16651 0 1234700 -8.16651 -8.16651 0.0002583962 -0.0016054305 0.0022206929 0.00015992616 -8.16651 0 1234800 -8.16651 -8.16651 3.2213066e-05 0.00031576998 -0.00012361331 -9.5517471e-05 -8.16651 0 1234900 -8.16651 -8.16651 -1.6675805e-05 -3.0388509e-05 -2.3764586e-05 4.1256794e-06 -8.16651 0 1234934 -8.16651 -8.16651 1.3892267e-05 6.8781548e-06 2.2414554e-05 1.2384093e-05 -8.16651 0 Loop time of 14.314 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 = -8.16637426235 -8.16651000789 -8.16651000789 Force two-norm initial, final = 0.0409455 7.36347e-08 Force max component initial, final = 0.0397011 6.03431e-08 Final line search alpha, max atom move = 1 6.03431e-08 Iterations, force evaluations = 900 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.641 | 13.641 | 13.641 | 0.0 | 95.30 Neigh | 0.087365 | 0.087365 | 0.087365 | 0.0 | 0.61 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.93 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.12 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.16 Other | | 0.4143 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1234934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234934 -8.1695404 -8.1695404 -6.0006508 1.9657969 -1.8046016 -18.163148 -8.1695404 0 1235000 -8.1697492 -8.1697492 -0.01414521 0.15481686 0.20114246 -0.39839495 -8.1697492 0 1235100 -8.1697503 -8.1697503 -0.057515364 -0.064426559 -0.099940834 -0.0081786985 -8.1697503 0 1235200 -8.1697503 -8.1697503 -0.010339879 0.021671441 -0.049996633 -0.0026944446 -8.1697503 0 1235300 -8.1697504 -8.1697504 -0.0052566106 -0.064184955 0.030666813 0.01774831 -8.1697504 0 1235400 -8.1697504 -8.1697504 -0.0003105955 5.6358938e-05 0.0012286235 -0.0022167689 -8.1697504 0 1235500 -8.1697504 -8.1697504 1.7485992e-06 2.7318327e-06 6.2354054e-06 -3.7214405e-06 -8.1697504 0 1235546 -8.1697504 -8.1697504 -2.0177673e-06 -6.5744031e-07 3.9512514e-07 -5.7909867e-06 -8.1697504 0 Loop time of 9.78508 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 = -8.16954040864 -8.16975039516 -8.16975039516 Force two-norm initial, final = 0.050455 1.79763e-08 Force max component initial, final = 0.0488965 1.559e-08 Final line search alpha, max atom move = 1 1.559e-08 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9289 | 8.9289 | 8.9289 | 0.0 | 91.25 Neigh | 0.069644 | 0.069644 | 0.069644 | 0.0 | 0.71 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 1.58 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.01 Other | | 0.6302 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235546 -8.173333 -8.173333 -7.0104086 2.2665648 -2.1707342 -21.127056 -8.173333 0 1235600 -8.173602 -8.173602 0.093984275 0.41148894 -0.63291638 0.50338026 -8.173602 0 1235700 -8.1736147 -8.1736147 -0.014592657 0.2395298 -0.30784972 0.024541953 -8.1736147 0 1235800 -8.1736194 -8.1736194 -0.05872238 -0.35000653 -0.096279357 0.27011875 -8.1736194 0 1235900 -8.1736224 -8.1736224 0.025647734 0.034397387 0.013924577 0.028621236 -8.1736224 0 1236000 -8.1736227 -8.1736227 -0.023547386 0.0041359299 -0.0055079443 -0.069270143 -8.1736227 0 1236100 -8.1736227 -8.1736227 -0.017122835 -0.015798852 -0.03190915 -0.0036605028 -8.1736227 0 1236200 -8.1736227 -8.1736227 0.0031614292 0.0024220879 -0.0039411327 0.011003332 -8.1736227 0 1236300 -8.1736227 -8.1736227 -0.012059829 -0.018760726 -0.0045858752 -0.012832885 -8.1736227 0 1236400 -8.1736227 -8.1736227 -0.00037444012 -0.00036059315 -0.00053057514 -0.00023215206 -8.1736227 0 1236500 -8.1736227 -8.1736227 -6.927957e-06 1.6494414e-05 -4.7308735e-05 1.003045e-05 -8.1736227 0 1236600 -8.1736227 -8.1736227 3.225797e-07 5.5340111e-07 -1.1790958e-06 1.5934338e-06 -8.1736227 0 1236607 -8.1736227 -8.1736227 -3.2670194e-09 -1.9764289e-08 2.1752257e-09 7.7880052e-09 -8.1736227 0 Loop time of 16.8803 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17333295509 -8.17362270669 -8.17362270669 Force two-norm initial, final = 0.0587036 2.9806e-09 Force max component initial, final = 0.0568574 7.18217e-10 Final line search alpha, max atom move = 0.5 3.59109e-10 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.917 | 15.917 | 15.917 | 0.0 | 94.29 Neigh | 0.09251 | 0.09251 | 0.09251 | 0.0 | 0.55 Comm | 0.16329 | 0.16329 | 0.16329 | 0.0 | 0.97 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.018675 | 0.018675 | 0.018675 | 0.0 | 0.11 Other | | 0.6882 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236607 -8.1776467 -8.1776467 -7.8138358 2.3858475 -2.5223369 -23.305018 -8.1776467 0 1236700 -8.1780011 -8.1780011 -0.026325605 -0.62444139 0.16696008 0.37850449 -8.1780011 0 1236800 -8.1780057 -8.1780057 0.1430468 -0.071065667 0.2573861 0.24281997 -8.1780057 0 1236900 -8.178006 -8.178006 -0.051960323 -0.13265192 0.048602937 -0.071831987 -8.178006 0 1237000 -8.1780061 -8.1780061 0.02100561 0.052238137 0.018466645 -0.0076879521 -8.1780061 0 1237100 -8.1780062 -8.1780062 -0.013870831 -0.02229231 -0.01932385 3.6662061e-06 -8.1780062 0 1237200 -8.1780062 -8.1780062 0.0070798654 0.0073662646 0.020977582 -0.0071042507 -8.1780062 0 1237300 -8.1780062 -8.1780062 -0.00015199176 -0.00055831049 -0.00017124498 0.00027358018 -8.1780062 0 1237400 -8.1780062 -8.1780062 -0.00035014531 0.0002210537 -0.00097112623 -0.00030036339 -8.1780062 0 1237401 -8.1780062 -8.1780062 0.00058622354 0.001071716 6.4917551e-05 0.00062203707 -8.1780062 0 Loop time of 12.6637 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17764667353 -8.17800619028 -8.17800619028 Force two-norm initial, final = 0.0647653 3.35088e-06 Force max component initial, final = 0.0626957 2.88173e-06 Final line search alpha, max atom move = 1 2.88173e-06 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.681 | 11.681 | 11.681 | 0.0 | 92.24 Neigh | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.89 Comm | 0.26761 | 0.26761 | 0.26761 | 0.0 | 2.11 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.18 Other | | 0.58 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 21 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 : 1237401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237401 -8.1822584 -8.1822584 -8.1500661 2.4719286 -2.7669865 -24.155141 -8.1822584 0 1237500 -8.1826479 -8.1826479 -1.1400282 -0.95883069 -1.2412698 -1.2199841 -8.1826479 0 1237600 -8.1826498 -8.1826498 -0.10432247 -0.20023222 -0.0039117029 -0.10882349 -8.1826498 0 1237700 -8.1826506 -8.1826506 0.04605265 -0.0094166088 0.039497225 0.10807734 -8.1826506 0 1237800 -8.1826511 -8.1826511 -0.0074702011 -0.057090734 0.011108277 0.023571853 -8.1826511 0 1237900 -8.1826512 -8.1826512 -0.027341593 -0.028550704 -0.026443151 -0.027030923 -8.1826512 0 1238000 -8.1826512 -8.1826512 -0.0033243605 -0.0043599574 -0.00064725919 -0.0049658649 -8.1826512 0 1238100 -8.1826512 -8.1826512 -0.0012660322 -0.00051593953 -0.0018188005 -0.0014633565 -8.1826512 0 1238197 -8.1826512 -8.1826512 0.00092960484 0.0010625698 0.0010155301 0.00071071462 -8.1826512 0 Loop time of 12.7428 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 = -8.18225837139 -8.18265119597 -8.18265119597 Force two-norm initial, final = 0.0671799 4.40006e-06 Force max component initial, final = 0.0649566 2.85589e-06 Final line search alpha, max atom move = 1 2.85589e-06 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 94.28 Neigh | 0.094324 | 0.094324 | 0.094324 | 0.0 | 0.74 Comm | 0.1663 | 0.1663 | 0.1663 | 0.0 | 1.31 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.01 Other | | 0.4661 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238197 -8.1867633 -8.1867633 -7.7535554 2.45863 -2.8164797 -22.902817 -8.1867633 0 1238200 -8.1867893 -8.1867893 2.9617266 -7.7086295 1.3759895 15.21782 -8.1867893 0 1238300 -8.1871194 -8.1871194 -0.34024883 -0.4161157 -0.33323628 -0.2713945 -8.1871194 0 1238400 -8.1871206 -8.1871206 -0.05540353 -0.038330302 -0.033811201 -0.094069086 -8.1871206 0 1238500 -8.1871206 -8.1871206 -0.054073124 -0.065176626 -0.054731174 -0.042311572 -8.1871206 0 1238600 -8.1871207 -8.1871207 -0.0036103125 -0.0019279844 -0.0045984851 -0.0043044681 -8.1871207 0 1238700 -8.1871207 -8.1871207 -0.0014697201 -0.001492612 -0.0015495978 -0.0013669505 -8.1871207 0 1238800 -8.1871207 -8.1871207 -9.3653239e-06 -3.3902079e-08 -1.5297552e-05 -1.2764518e-05 -8.1871207 0 1238900 -8.1871207 -8.1871207 2.0164472e-08 -6.2488566e-08 1.6694395e-07 -4.396197e-08 -8.1871207 0 1238929 -8.1871207 -8.1871207 1.5029602e-07 -1.432232e-08 3.0663604e-07 1.5857435e-07 -8.1871207 0 Loop time of 11.7509 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18676333822 -8.1871206737 -8.1871206737 Force two-norm initial, final = 0.0637975 1.08516e-09 Force max component initial, final = 0.0615639 8.2401e-10 Final line search alpha, max atom move = 0.5 4.12005e-10 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 94.06 Neigh | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.98 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 1.04 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.01 Other | | 0.459 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 25 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 : 1238929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238929 -8.1905219 -8.1905219 -6.3622601 2.2257973 -2.6345129 -18.678065 -8.1905219 0 1239000 -8.1907485 -8.1907485 0.02865949 0.66088499 -0.35037834 -0.22452817 -8.1907485 0 1239100 -8.1907559 -8.1907559 -0.13840858 -0.42538265 0.42159261 -0.4114357 -8.1907559 0 1239200 -8.1907575 -8.1907575 -0.13193322 -0.25655899 -0.0029452371 -0.13629542 -8.1907575 0 1239300 -8.1907584 -8.1907584 -0.00080764108 -0.0054417922 0.00063332497 0.002385544 -8.1907584 0 1239400 -8.1907586 -8.1907586 9.6739815e-05 -0.0011061065 -0.0026264959 0.0040228218 -8.1907586 0 1239500 -8.1907586 -8.1907586 0.00052413279 0.00070468229 -0.00055774121 0.0014254573 -8.1907586 0 1239600 -8.1907586 -8.1907586 6.180137e-05 3.641702e-05 7.9429162e-05 6.9557929e-05 -8.1907586 0 1239636 -8.1907586 -8.1907586 -1.2549633e-07 -1.0206467e-07 -7.2580754e-08 -2.0184356e-07 -8.1907586 0 Loop time of 11.3869 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19052185418 -8.19075856729 -8.19075856729 Force two-norm initial, final = 0.0522124 1.26737e-08 Force max component initial, final = 0.0501887 2.71197e-09 Final line search alpha, max atom move = 0.5 1.35599e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 94.55 Neigh | 0.034235 | 0.034235 | 0.034235 | 0.0 | 0.30 Comm | 0.048649 | 0.048649 | 0.048649 | 0.0 | 0.43 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 0.5354 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1239636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239636 -8.1927067 -8.1927067 -3.6187112 1.77802 -2.0286219 -10.605532 -8.1927067 0 1239700 -8.1927811 -8.1927811 -0.18644714 0.083580665 -0.20807931 -0.43484277 -8.1927811 0 1239800 -8.1927817 -8.1927817 -0.08111605 -0.022412966 -0.12079982 -0.10013536 -8.1927817 0 1239900 -8.1927819 -8.1927819 -0.0014279989 -0.010189377 -0.010816876 0.016722256 -8.1927819 0 1240000 -8.1927819 -8.1927819 0.00048535392 -0.028769381 0.017081645 0.013143797 -8.1927819 0 1240100 -8.1927819 -8.1927819 -0.00046961364 -0.0012401101 0.00089622042 -0.0010649512 -8.1927819 0 1240200 -8.1927819 -8.1927819 -0.00019017894 -0.0021158041 0.000229654 0.0013156133 -8.1927819 0 1240210 -8.1927819 -8.1927819 0.0002247377 0.00038035695 -0.00076054981 0.0010544059 -8.1927819 0 Loop time of 9.28017 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19270673549 -8.19278189086 -8.19278189086 Force two-norm initial, final = 0.0300685 3.99101e-06 Force max component initial, final = 0.0284892 2.83253e-06 Final line search alpha, max atom move = 1 2.83253e-06 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8591 | 8.8591 | 8.8591 | 0.0 | 95.46 Neigh | 0.027569 | 0.027569 | 0.027569 | 0.0 | 0.30 Comm | 0.063456 | 0.063456 | 0.063456 | 0.0 | 0.68 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.01 Other | | 0.3286 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1240210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240210 -8.1926015 -8.1926015 0.35346463 1.2360545 -1.0406879 0.8650273 -8.1926015 0 1240300 -8.192602 -8.192602 0.00025267576 0.0022343631 -0.00023177266 -0.0012445632 -8.192602 0 1240400 -8.192602 -8.192602 0.00042786601 7.5982984e-05 -6.4604989e-05 0.00127222 -8.192602 0 1240500 -8.192602 -8.192602 0.00021992188 0.00023238146 0.00026300752 0.00016437665 -8.192602 0 1240565 -8.192602 -8.192602 -2.3007143e-08 3.7317477e-06 -4.0222102e-06 2.2144111e-07 -8.192602 0 Loop time of 5.68246 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 = -8.19260146333 -8.19260199679 -8.19260199679 Force two-norm initial, final = 0.0049473 7.2689e-08 Force max component initial, final = 0.00331983 1.51406e-08 Final line search alpha, max atom move = 0.5 7.57032e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4638 | 5.4638 | 5.4638 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 0.60 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.1839 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1240565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240565 -8.1900738 -8.1900738 4.703472 0.51150361 0.12813337 13.470779 -8.1900738 0 1240600 -8.1901742 -8.1901742 0.077528521 0.18818793 -0.12910623 0.17350386 -8.1901742 0 1240700 -8.1901804 -8.1901804 -0.25902688 -0.3105313 -0.17975614 -0.28679322 -8.1901804 0 1240800 -8.1901812 -8.1901812 0.041778348 0.10085913 0.072639031 -0.048163117 -8.1901812 0 1240900 -8.1901817 -8.1901817 -0.089307427 -0.22219632 -0.034644229 -0.011081729 -8.1901817 0 1241000 -8.1901822 -8.1901822 -0.00011898977 0.0014727337 -0.0012405314 -0.00058917152 -8.1901822 0 1241100 -8.1901822 -8.1901822 -5.8867697e-05 0.0007525592 -0.00035123896 -0.00057792333 -8.1901822 0 1241200 -8.1901822 -8.1901822 -1.6150492e-05 8.312013e-05 9.9498215e-05 -0.00023106982 -8.1901822 0 1241219 -8.1901822 -8.1901822 1.6791824e-05 2.7155782e-05 1.4494384e-05 8.7253068e-06 -8.1901822 0 Loop time of 10.5428 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19007381934 -8.19018224347 -8.19018224347 Force two-norm initial, final = 0.0370861 9.93028e-08 Force max component initial, final = 0.0361807 7.29549e-08 Final line search alpha, max atom move = 1 7.29549e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9327 | 9.9327 | 9.9327 | 0.0 | 94.21 Neigh | 0.024681 | 0.024681 | 0.024681 | 0.0 | 0.23 Comm | 0.23789 | 0.23789 | 0.23789 | 0.0 | 2.26 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.21 Other | | 0.3254 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241219 -8.1857387 -8.1857387 8.276706 -0.32134295 1.1499923 24.001469 -8.1857387 0 1241300 -8.1860631 -8.1860631 -0.17220739 -0.19738033 -0.10000977 -0.21923207 -8.1860631 0 1241400 -8.1860665 -8.1860665 0.007436797 0.0018867366 -0.0027949061 0.023218561 -8.1860665 0 1241500 -8.1860665 -8.1860665 0.066072434 0.017330679 0.036415445 0.14447118 -8.1860665 0 1241600 -8.1860665 -8.1860665 0.0040837323 0.0044630987 0.0059652067 0.0018228916 -8.1860665 0 1241700 -8.1860665 -8.1860665 0.00027148771 0.00039181527 0.00037904281 4.3605038e-05 -8.1860665 0 1241768 -8.1860665 -8.1860665 0.00035565692 -4.9416587e-05 0.00046180675 0.0006545806 -8.1860665 0 Loop time of 8.79102 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18573870507 -8.18606654809 -8.18606654809 Force two-norm initial, final = 0.0661069 2.28848e-06 Force max component initial, final = 0.0644771 1.75833e-06 Final line search alpha, max atom move = 1 1.75833e-06 Iterations, force evaluations = 549 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2624 | 8.2624 | 8.2624 | 0.0 | 93.99 Neigh | 0.072108 | 0.072108 | 0.072108 | 0.0 | 0.82 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 1.36 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.24 Other | | 0.3151 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241768 -8.1805424 -8.1805424 10.272239 -1.282947 1.7870666 30.312599 -8.1805424 0 1241800 -8.181015 -8.181015 0.29409361 2.6742447 -2.6501479 0.8581841 -8.181015 0 1241900 -8.1810435 -8.1810435 0.17946076 0.078284576 0.92799692 -0.46789922 -8.1810435 0 1242000 -8.1810456 -8.1810456 -0.033771341 -0.31910956 0.28888298 -0.071087445 -8.1810456 0 1242100 -8.1810463 -8.1810463 -0.095294722 -0.20150324 -0.12493135 0.040550423 -8.1810463 0 1242200 -8.1810465 -8.1810465 -0.012743241 -0.026542893 -0.028331196 0.016644367 -8.1810465 0 1242300 -8.1810465 -8.1810465 -0.0002452495 -0.00045072754 -0.00041765351 0.00013263254 -8.1810465 0 1242400 -8.1810465 -8.1810465 -5.6935202e-05 -8.0690064e-05 -9.8818454e-05 8.7029129e-06 -8.1810465 0 1242413 -8.1810465 -8.1810465 6.1486632e-06 5.4477265e-06 5.4908984e-06 7.5073647e-06 -8.1810465 0 Loop time of 10.3852 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18054242479 -8.18104648139 -8.18104648139 Force two-norm initial, final = 0.0835977 3.60188e-08 Force max component initial, final = 0.0814585 2.0173e-08 Final line search alpha, max atom move = 1 2.0173e-08 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7663 | 9.7663 | 9.7663 | 0.0 | 94.04 Neigh | 0.088591 | 0.088591 | 0.088591 | 0.0 | 0.85 Comm | 0.14014 | 0.14014 | 0.14014 | 0.0 | 1.35 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.042263 | 0.042263 | 0.042263 | 0.0 | 0.41 Other | | 0.3477 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1242413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242413 -8.1752541 -8.1752541 10.888604 -1.8790384 2.0179295 32.52692 -8.1752541 0 1242500 -8.1758146 -8.1758146 0.1657406 0.1969823 0.52598742 -0.22574793 -8.1758146 0 1242600 -8.17582 -8.17582 0.039954361 0.055927734 0.072018427 -0.0080830774 -8.17582 0 1242700 -8.1758201 -8.1758201 -0.0028000962 0.010700465 -0.016310586 -0.0027901679 -8.1758201 0 1242800 -8.1758201 -8.1758201 0.0032747037 0.0048447549 0.004255383 0.00072397316 -8.1758201 0 1242900 -8.1758201 -8.1758201 0.0019380439 0.0018397836 0.00074663406 0.0032277141 -8.1758201 0 1242997 -8.1758201 -8.1758201 0.00075623736 0.00074107444 0.00086060402 0.00066703362 -8.1758201 0 Loop time of 9.3839 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 = -8.17525411792 -8.17582009903 -8.17582009903 Force two-norm initial, final = 0.0897731 3.5645e-06 Force max component initial, final = 0.0874462 2.3146e-06 Final line search alpha, max atom move = 1 2.3146e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9024 | 8.9024 | 8.9024 | 0.0 | 94.87 Neigh | 0.047565 | 0.047565 | 0.047565 | 0.0 | 0.51 Comm | 0.063924 | 0.063924 | 0.063924 | 0.0 | 0.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.01 Other | | 0.3685 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 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 : 1242997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242997 -8.1703242 -8.1703242 10.500576 -2.156918 2.0135015 31.645144 -8.1703242 0 1243000 -8.1703661 -8.1703661 7.8951617 4.7115934 3.4202403 15.553652 -8.1703661 0 1243100 -8.1708511 -8.1708511 0.10318317 0.41874602 0.048366177 -0.15756269 -8.1708511 0 1243200 -8.1708521 -8.1708521 -0.10244058 -0.11437007 -0.11955578 -0.073395882 -8.1708521 0 1243300 -8.1708525 -8.1708525 -0.0047050412 -0.094616948 -0.052051842 0.13255367 -8.1708525 0 1243400 -8.1708532 -8.1708532 -0.017035769 0.16978874 -0.16456825 -0.056327808 -8.1708532 0 1243500 -8.1708534 -8.1708534 0.038128327 -0.026142642 0.11315844 0.027369185 -8.1708534 0 1243600 -8.1708535 -8.1708535 0.038553552 0.074066968 0.017862 0.023731688 -8.1708535 0 1243700 -8.1708535 -8.1708535 0.028526238 0.021631625 0.040010526 0.023936563 -8.1708535 0 1243800 -8.1708535 -8.1708535 -4.5180888e-05 -0.00040721848 -0.00051696632 0.00078864214 -8.1708535 0 1243900 -8.1708535 -8.1708535 -5.7241977e-06 -0.00016014886 -0.00011276903 0.0002557453 -8.1708535 0 1244000 -8.1708535 -8.1708535 3.2766765e-08 -1.3641557e-06 -2.3136297e-06 3.7760857e-06 -8.1708535 0 1244059 -8.1708535 -8.1708535 -9.5684501e-09 2.7333986e-07 -3.5051336e-07 4.8468146e-08 -8.1708535 0 Loop time of 16.933 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17032422467 -8.1708535278 -8.1708535278 Force two-norm initial, final = 0.0873899 2.89549e-09 Force max component initial, final = 0.0851153 9.43151e-10 Final line search alpha, max atom move = 0.5 4.71576e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.002 | 16.002 | 16.002 | 0.0 | 94.50 Neigh | 0.047721 | 0.047721 | 0.047721 | 0.0 | 0.28 Comm | 0.19606 | 0.19606 | 0.19606 | 0.0 | 1.16 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.022749 | 0.022749 | 0.022749 | 0.0 | 0.13 Other | | 0.664 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1244059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244059 -8.1659691 -8.1659691 9.4928122 -2.1923439 1.8446931 28.826087 -8.1659691 0 1244100 -8.1663871 -8.1663871 -0.81360484 -1.3710023 -2.7047641 1.6349518 -8.1663871 0 1244200 -8.1664075 -8.1664075 0.0010877132 -0.0038400681 0.028321299 -0.021218091 -8.1664075 0 1244300 -8.1664076 -8.1664076 -0.0019042314 0.00066328893 -0.0035785332 -0.00279745 -8.1664076 0 1244400 -8.1664076 -8.1664076 -1.1303717e-05 3.6385821e-05 -5.3198106e-05 -1.7098866e-05 -8.1664076 0 1244427 -8.1664076 -8.1664076 -1.0714035e-05 -4.8273923e-06 -1.9040635e-05 -8.2740782e-06 -8.1664076 0 Loop time of 5.92338 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16596910639 -8.16640760377 -8.16640760377 Force two-norm initial, final = 0.0796415 1.32911e-07 Force max component initial, final = 0.077569 5.12569e-08 Final line search alpha, max atom move = 0.5 2.56285e-08 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4573 | 5.4573 | 5.4573 | 0.0 | 92.13 Neigh | 0.089839 | 0.089839 | 0.089839 | 0.0 | 1.52 Comm | 0.092567 | 0.092567 | 0.092567 | 0.0 | 1.56 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.01 Other | | 0.2828 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1244427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244427 -8.1622745 -8.1622745 8.1551391 -2.087361 1.5893854 24.963393 -8.1622745 0 1244500 -8.1626003 -8.1626003 1.05472 -0.8908242 0.83863227 3.2163519 -8.1626003 0 1244600 -8.1626041 -8.1626041 0.14023101 0.084930487 0.14045663 0.19530592 -8.1626041 0 1244700 -8.1626045 -8.1626045 0.035646659 -0.018510548 0.09851047 0.026940055 -8.1626045 0 1244800 -8.162605 -8.162605 0.01848759 -0.14391196 0.11107025 0.088304477 -8.162605 0 1244900 -8.1626051 -8.1626051 -0.01710047 -0.065070497 0.010121966 0.0036471211 -8.1626051 0 1245000 -8.1626051 -8.1626051 -0.0032169262 0.0030998221 -0.0146337 0.0018830991 -8.1626051 0 1245100 -8.1626051 -8.1626051 -0.0042471243 -0.0078671622 -0.0051220096 0.00024779879 -8.1626051 0 1245200 -8.1626051 -8.1626051 -0.0049818023 -0.0067855654 -0.0065926861 -0.0015671555 -8.1626051 0 1245300 -8.1626051 -8.1626051 0.00022228694 0.00012327615 -7.0411494e-05 0.00061399615 -8.1626051 0 1245345 -8.1626051 -8.1626051 0.00017688037 0.00021420503 0.00022942276 8.7013327e-05 -8.1626051 0 Loop time of 14.6961 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 = -8.1622744822 -8.16260514681 -8.16260514681 Force two-norm initial, final = 0.0690024 8.88927e-07 Force max component initial, final = 0.0672042 6.17848e-07 Final line search alpha, max atom move = 1 6.17848e-07 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.644 | 13.644 | 13.644 | 0.0 | 92.84 Neigh | 0.066933 | 0.066933 | 0.066933 | 0.0 | 0.46 Comm | 0.31321 | 0.31321 | 0.31321 | 0.0 | 2.13 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.01 Other | | 0.6696 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 14 Dangerous builds = 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 : 1245345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245345 -8.1592635 -8.1592635 6.6580575 -1.8932031 1.2921396 20.575236 -8.1592635 0 1245400 -8.1594817 -8.1594817 -0.065881686 0.12381462 -0.53564829 0.21418861 -8.1594817 0 1245500 -8.1594906 -8.1594906 0.011309638 0.029020991 -0.0065051219 0.011413045 -8.1594906 0 1245600 -8.1594907 -8.1594907 0.00044528368 0.0064659557 0.00073175604 -0.0058618607 -8.1594907 0 1245700 -8.1594907 -8.1594907 -0.00041126899 0.00075827149 -0.0015776369 -0.00041444155 -8.1594907 0 1245800 -8.1594907 -8.1594907 -1.8562457e-05 -1.9270553e-05 -3.4607267e-05 -1.8095506e-06 -8.1594907 0 1245900 -8.1594907 -8.1594907 -7.019772e-05 -0.00017653905 -9.4608451e-06 -2.4593267e-05 -8.1594907 0 1245905 -8.1594907 -8.1594907 6.8278028e-05 9.731658e-05 -3.6426348e-05 0.00014394385 -8.1594907 0 Loop time of 9.01278 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 = -8.15926346433 -8.15949066636 -8.15949066636 Force two-norm initial, final = 0.056911 4.7965e-07 Force max component initial, final = 0.0554125 3.87663e-07 Final line search alpha, max atom move = 1 3.87663e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3222 | 8.3222 | 8.3222 | 0.0 | 92.34 Neigh | 0.075327 | 0.075327 | 0.075327 | 0.0 | 0.84 Comm | 0.19362 | 0.19362 | 0.19362 | 0.0 | 2.15 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.4202 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1245905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245905 -8.1569215 -8.1569215 5.175044 -1.5521202 1.003204 16.074048 -8.1569215 0 1246000 -8.1570619 -8.1570619 -0.041340294 0.011187036 -0.061952962 -0.073254957 -8.1570619 0 1246100 -8.1570623 -8.1570623 -0.00047574187 -0.015189858 0.0013385596 0.012424073 -8.1570623 0 1246200 -8.1570623 -8.1570623 -0.0028985906 -0.0094726549 -0.0053027496 0.0060796326 -8.1570623 0 1246300 -8.1570623 -8.1570623 0.0014507831 0.0039803124 -0.0044716187 0.0048436556 -8.1570623 0 1246400 -8.1570623 -8.1570623 0.0027511325 0.0025507565 0.0027525072 0.0029501339 -8.1570623 0 1246500 -8.1570623 -8.1570623 0.00017045767 0.00011148548 0.00062028752 -0.0002204 -8.1570623 0 1246600 -8.1570623 -8.1570623 0.0003369871 0.00047683454 0.0011503033 -0.00061617659 -8.1570623 0 1246627 -8.1570623 -8.1570623 -0.00024295897 -0.00028827279 -0.00018957555 -0.00025102856 -8.1570623 0 Loop time of 11.5183 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 = -8.15692151456 -8.15706233376 -8.15706233376 Force two-norm initial, final = 0.0444797 1.32154e-06 Force max component initial, final = 0.0433043 7.76847e-07 Final line search alpha, max atom move = 1 7.76847e-07 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 94.20 Neigh | 0.047982 | 0.047982 | 0.047982 | 0.0 | 0.42 Comm | 0.17924 | 0.17924 | 0.17924 | 0.0 | 1.56 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 0.01 Other | | 0.439 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1246627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246627 -8.1552315 -8.1552315 3.7558002 -1.1261154 0.73400243 11.659513 -8.1552315 0 1246700 -8.1553055 -8.1553055 0.27341955 -0.1739907 0.92111815 0.07313121 -8.1553055 0 1246800 -8.1553066 -8.1553066 -0.0058822839 -0.0071285866 0.02410153 -0.034619795 -8.1553066 0 1246900 -8.1553066 -8.1553066 0.0091759668 0.010437877 0.012210348 0.0048796751 -8.1553066 0 1247000 -8.1553066 -8.1553066 0.00087045992 0.0004903168 0.001322707 0.00079835599 -8.1553066 0 1247100 -8.1553066 -8.1553066 4.5260492e-05 9.3701113e-05 -7.0458391e-06 4.9126203e-05 -8.1553066 0 1247200 -8.1553066 -8.1553066 2.6382572e-05 2.2982217e-05 3.3150674e-05 2.3014826e-05 -8.1553066 0 1247300 -8.1553066 -8.1553066 9.5508592e-06 5.8749203e-06 1.2151186e-05 1.0626472e-05 -8.1553066 0 1247400 -8.1553066 -8.1553066 1.0262459e-06 8.5000528e-07 3.7717107e-06 -1.5429783e-06 -8.1553066 0 1247427 -8.1553066 -8.1553066 -6.6206062e-09 -8.1218275e-09 -3.3565901e-08 2.182591e-08 -8.1553066 0 Loop time of 12.6928 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15523147388 -8.15530659499 -8.15530659499 Force two-norm initial, final = 0.0322631 2.31009e-10 Force max component initial, final = 0.0314196 9.04684e-11 Final line search alpha, max atom move = 1 9.04684e-11 Iterations, force evaluations = 800 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 92.58 Neigh | 0.063745 | 0.063745 | 0.063745 | 0.0 | 0.50 Comm | 0.14886 | 0.14886 | 0.14886 | 0.0 | 1.17 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.17 Other | | 0.7068 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1247427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247427 -8.1541767 -8.1541767 2.3208126 -0.7425666 0.44434767 7.2606567 -8.1541767 0 1247500 -8.1542064 -8.1542064 0.010645014 0.0087797139 0.042027663 -0.018872335 -8.1542064 0 1247600 -8.1542065 -8.1542065 0.0011199787 -0.0047790394 0.0010910606 0.0070479149 -8.1542065 0 1247665 -8.1542065 -8.1542065 -9.7596706e-06 6.7515283e-05 -0.00037065694 0.00027386265 -8.1542065 0 Loop time of 3.79848 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15417670091 -8.15420647742 -8.15420647742 Force two-norm initial, final = 0.0201024 1.38658e-06 Force max component initial, final = 0.0195696 9.99144e-07 Final line search alpha, max atom move = 1 9.99144e-07 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6224 | 3.6224 | 3.6224 | 0.0 | 95.37 Neigh | 0.024576 | 0.024576 | 0.024576 | 0.0 | 0.65 Comm | 0.0503 | 0.0503 | 0.0503 | 0.0 | 1.32 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.01 Other | | 0.1006 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1247665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247665 -8.1537419 -8.1537419 0.90129002 -0.3905968 0.17046116 2.9240057 -8.1537419 0 1247700 -8.1537468 -8.1537468 -0.051743884 -0.1087076 -0.095148867 0.04862482 -8.1537468 0 1247800 -8.153747 -8.153747 -0.01698984 0.010841575 -0.034173126 -0.02763797 -8.153747 0 1247900 -8.153747 -8.153747 -0.006918597 -0.016447709 -0.010471884 0.0061638021 -8.153747 0 1248000 -8.153747 -8.153747 0.010330554 0.018838046 0.0020560733 0.010097542 -8.153747 0 1248100 -8.153747 -8.153747 -0.0017534954 -0.0021467543 -0.0011834261 -0.0019303057 -8.153747 0 1248200 -8.153747 -8.153747 -0.00033398633 0.0014965273 -0.00065062409 -0.0018478622 -8.153747 0 1248300 -8.153747 -8.153747 -0.00089286273 -3.5478917e-05 -0.0011372125 -0.0015058968 -8.153747 0 1248400 -8.153747 -8.153747 0.00087879282 0.0010807124 -8.5907328e-05 0.0016415734 -8.153747 0 1248500 -8.153747 -8.153747 0.00038361144 0.00073762328 0.00081279262 -0.00039958157 -8.153747 0 1248523 -8.153747 -8.153747 -0.00014121735 -8.7197514e-05 -0.0001356281 -0.00020082645 -8.153747 0 Loop time of 13.583 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1537419488 -8.15374703623 -8.15374703623 Force two-norm initial, final = 0.00813165 1.12223e-06 Force max component initial, final = 0.00788204 5.41354e-07 Final line search alpha, max atom move = 1 5.41354e-07 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.607 | 12.607 | 12.607 | 0.0 | 92.82 Neigh | 0.023049 | 0.023049 | 0.023049 | 0.0 | 0.17 Comm | 0.26515 | 0.26515 | 0.26515 | 0.0 | 1.95 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.16 Other | | 0.6649 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1248523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248523 -8.1539175 -8.1539175 -0.41410551 0.026396069 -0.062712476 -1.2060001 -8.1539175 0 1248600 -8.1539182 -8.1539182 -0.0033851529 -0.0054685498 -0.0026664798 -0.0020204292 -8.1539182 0 1248700 -8.1539182 -8.1539182 0.00085096966 0.00049625317 0.0010701866 0.00098646925 -8.1539182 0 1248751 -8.1539182 -8.1539182 -0.00024180255 -0.00024381728 -0.00033923565 -0.00014235472 -8.1539182 0 Loop time of 3.60684 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15391748376 -8.1539182391 -8.1539182391 Force two-norm initial, final = 0.0033101 1.37308e-06 Force max component initial, final = 0.0032511 9.14481e-07 Final line search alpha, max atom move = 1 9.14481e-07 Iterations, force evaluations = 228 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3229 | 3.3229 | 3.3229 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090292 | 0.090292 | 0.090292 | 0.0 | 2.50 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.58 Other | | 0.1728 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1248751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248751 -8.1547073 -8.1547073 -1.6646633 0.46412327 -0.28827594 -5.1698373 -8.1547073 0 1248800 -8.1547219 -8.1547219 0.59532714 0.69951202 0.14483295 0.94163645 -8.1547219 0 1248900 -8.1547228 -8.1547228 -0.0001191541 -0.0028738907 0.010619585 -0.0081031569 -8.1547228 0 1249000 -8.1547229 -8.1547229 0.0056438209 0.015257295 -0.014132712 0.015806879 -8.1547229 0 1249100 -8.1547229 -8.1547229 -0.0045814338 -0.0079337516 0.003776487 -0.0095870369 -8.1547229 0 1249200 -8.1547229 -8.1547229 2.3496462e-05 -5.6665979e-05 5.1973009e-05 7.5182357e-05 -8.1547229 0 1249249 -8.1547229 -8.1547229 3.4925569e-05 0.00021994615 -0.00041502755 0.00029985811 -8.1547229 0 Loop time of 7.9229 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 = -8.15470731265 -8.15472285558 -8.15472285558 Force two-norm initial, final = 0.0142828 1.50846e-06 Force max component initial, final = 0.0139364 1.1187e-06 Final line search alpha, max atom move = 1 1.1187e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5426 | 7.5426 | 7.5426 | 0.0 | 95.20 Neigh | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.02 Comm | 0.039349 | 0.039349 | 0.039349 | 0.0 | 0.50 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.021532 | 0.021532 | 0.021532 | 0.0 | 0.27 Other | | 0.3179 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1249249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249249 -8.1561247 -8.1561247 -2.9367973 0.80009297 -0.55079754 -9.0596874 -8.1561247 0 1249300 -8.1561725 -8.1561725 -0.32861812 -1.1630866 0.55734515 -0.38011286 -8.1561725 0 1249400 -8.1561738 -8.1561738 0.036096297 0.047158463 0.024632339 0.03649809 -8.1561738 0 1249500 -8.1561739 -8.1561739 0.014087236 0.031736683 0.0019092222 0.0086158023 -8.1561739 0 1249600 -8.1561739 -8.1561739 0.0091096837 0.015044216 0.0049486058 0.0073362289 -8.1561739 0 1249700 -8.1561739 -8.1561739 -0.0023117066 -0.0052688699 0.0024951045 -0.0041613543 -8.1561739 0 1249800 -8.1561739 -8.1561739 -0.001259539 0.00097520939 -0.002527991 -0.0022258354 -8.1561739 0 1249900 -8.1561739 -8.1561739 -9.8130536e-05 -0.00018886444 -0.00011055239 5.02522e-06 -8.1561739 0 1249953 -8.1561739 -8.1561739 -1.5820232e-06 -8.3403985e-07 -2.6107809e-06 -1.3012488e-06 -8.1561739 0 Loop time of 11.2156 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15612469338 -8.1561739359 -8.1561739359 Force two-norm initial, final = 0.0250425 2.02809e-08 Force max component initial, final = 0.02442 7.03619e-09 Final line search alpha, max atom move = 0.5 3.51809e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.701 | 10.701 | 10.701 | 0.0 | 95.41 Neigh | 0.0043073 | 0.0043073 | 0.0043073 | 0.0 | 0.04 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 1.15 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.3796 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1249953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249953 -8.158189 -8.158189 -4.144346 1.1676591 -0.77315096 -12.827546 -8.158189 0 1250000 -8.1582844 -8.1582844 0.74267654 1.1153304 0.52090682 0.59179238 -8.1582844 0 1250100 -8.1582879 -8.1582879 -0.29367845 -0.12784004 -0.46244002 -0.29075529 -8.1582879 0 1250200 -8.158289 -8.158289 0.016864299 -0.15058019 0.24136322 -0.040190124 -8.158289 0 1250300 -8.1582896 -8.1582896 -0.15337955 -0.10217657 -0.16792004 -0.19004203 -8.1582896 0 1250400 -8.1582901 -8.1582901 0.03065935 0.058559725 0.04159763 -0.0081793043 -8.1582901 0 1250500 -8.1582901 -8.1582901 -1.4513016e-05 -5.4884923e-05 -0.0001395178 0.00015086368 -8.1582901 0 1250591 -8.1582901 -8.1582901 2.6237435e-05 -1.0433774e-05 -2.4952451e-07 8.9395603e-05 -8.1582901 0 Loop time of 10.1806 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 = -8.1581890119 -8.15829009131 -8.15829009131 Force two-norm initial, final = 0.0354694 2.43177e-07 Force max component initial, final = 0.0345704 2.40922e-07 Final line search alpha, max atom move = 1 2.40922e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4898 | 9.4898 | 9.4898 | 0.0 | 93.21 Neigh | 0.047672 | 0.047672 | 0.047672 | 0.0 | 0.47 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 1.17 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.017706 | 0.017706 | 0.017706 | 0.0 | 0.17 Other | | 0.5065 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1250591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250591 -8.1609176 -8.1609176 -5.3244172 1.4819204 -0.99222315 -16.462949 -8.1609176 0 1250600 -8.1610462 -8.1610462 -8.1434972 -3.6475287 -10.228265 -10.554698 -8.1610462 0 1250700 -8.1610809 -8.1610809 0.74669334 0.73170383 1.0285315 0.47984469 -8.1610809 0 1250800 -8.1610852 -8.1610852 -0.19601345 0.067770049 -0.24176865 -0.41404175 -8.1610852 0 1250900 -8.1610863 -8.1610863 0.13364115 0.040806448 0.3005966 0.059520411 -8.1610863 0 1251000 -8.1610877 -8.1610877 -0.045937373 -0.14175324 -0.081435528 0.08537665 -8.1610877 0 1251100 -8.1610877 -8.1610877 0.00087698443 0.00035709651 0.0030021735 -0.00072831667 -8.1610877 0 1251200 -8.1610877 -8.1610877 4.2285297e-06 0.00017625483 -0.00043079614 0.0002672269 -8.1610877 0 1251253 -8.1610877 -8.1610877 -3.467447e-06 -4.8864564e-06 -1.9801938e-07 -5.3178653e-06 -8.1610877 0 Loop time of 10.5834 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16091757839 -8.16108774975 -8.16108774975 Force two-norm initial, final = 0.0455211 2.68741e-08 Force max component initial, final = 0.0443575 1.43284e-08 Final line search alpha, max atom move = 1 1.43284e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8515 | 9.8515 | 9.8515 | 0.0 | 93.08 Neigh | 0.047757 | 0.047757 | 0.047757 | 0.0 | 0.45 Comm | 0.23773 | 0.23773 | 0.23773 | 0.0 | 2.25 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.21 Other | | 0.4243 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1251253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251253 -8.1643196 -8.1643196 -6.4692286 1.6976754 -1.207216 -19.898145 -8.1643196 0 1251300 -8.164555 -8.164555 0.28281818 2.5734515 -0.69009316 -1.0349038 -8.164555 0 1251400 -8.1645732 -8.1645732 -0.55113284 -0.81143541 -0.23183681 -0.6101263 -8.1645732 0 1251500 -8.1645735 -8.1645735 0.011865465 0.0053985301 0.022953981 0.0072438826 -8.1645735 0 1251600 -8.1645735 -8.1645735 -0.015828174 -0.012126224 -0.038662019 0.0033037215 -8.1645735 0 1251700 -8.1645735 -8.1645735 0.0018977278 0.0014120631 0.001266306 0.0030148143 -8.1645735 0 1251800 -8.1645735 -8.1645735 1.9947905e-07 2.9191678e-06 2.5413595e-06 -4.8620901e-06 -8.1645735 0 1251900 -8.1645735 -8.1645735 -1.2448422e-05 -8.4062437e-06 -5.0401144e-06 -2.3898908e-05 -8.1645735 0 1251969 -8.1645735 -8.1645735 9.236553e-10 1.0713985e-09 5.152687e-09 -3.4531197e-09 -8.1645735 0 Loop time of 11.4139 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16431962982 -8.16457350534 -8.16457350534 Force two-norm initial, final = 0.0550023 3.82042e-11 Force max component initial, final = 0.0535972 1.38747e-11 Final line search alpha, max atom move = 0.5 6.93734e-12 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.445 | 10.445 | 10.445 | 0.0 | 91.51 Neigh | 0.075013 | 0.075013 | 0.075013 | 0.0 | 0.66 Comm | 0.18706 | 0.18706 | 0.18706 | 0.0 | 1.64 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.01 Other | | 0.7054 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1251969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251969 -8.1683777 -8.1683777 -7.5457901 1.7623935 -1.4102368 -22.989527 -8.1683777 0 1252000 -8.1686931 -8.1686931 0.52380546 0.47560255 0.65658394 0.43922991 -8.1686931 0 1252100 -8.1687216 -8.1687216 -0.55358897 -1.0265462 -0.38140985 -0.25281089 -8.1687216 0 1252200 -8.1687226 -8.1687226 0.2318861 0.12345312 0.17191406 0.40029114 -8.1687226 0 1252300 -8.1687232 -8.1687232 0.047618335 0.0085602885 -0.048339783 0.1826345 -8.1687232 0 1252400 -8.1687236 -8.1687236 -0.00016378138 0.00017788957 0.0020089745 -0.0026782082 -8.1687236 0 1252500 -8.1687236 -8.1687236 -0.0038334791 -0.004926297 -0.0034581069 -0.0031160335 -8.1687236 0 1252600 -8.1687236 -8.1687236 9.5158821e-06 8.4990642e-06 -3.6417703e-06 2.3690352e-05 -8.1687236 0 1252676 -8.1687236 -8.1687236 -6.1046681e-09 -1.6972258e-08 7.2657145e-09 -8.6074608e-09 -8.1687236 0 Loop time of 11.295 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16837767754 -8.16872363362 -8.16872363362 Force two-norm initial, final = 0.0635111 3.40628e-09 Force max component initial, final = 0.0619018 8.97629e-10 Final line search alpha, max atom move = 0.5 4.48814e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.697 | 10.697 | 10.697 | 0.0 | 94.71 Neigh | 0.055099 | 0.055099 | 0.055099 | 0.0 | 0.49 Comm | 0.064583 | 0.064583 | 0.064583 | 0.0 | 0.57 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.01 Other | | 0.4763 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 21 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 : 1252676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252676 -8.1730249 -8.1730249 -8.4156099 1.7862896 -1.5682288 -25.46489 -8.1730249 0 1252700 -8.1734134 -8.1734134 2.1478561 2.793678 4.3967188 -0.74682863 -8.1734134 0 1252800 -8.1734567 -8.1734567 -0.00073848364 -0.0045041237 0.00037612952 0.0019125432 -8.1734567 0 1252900 -8.173457 -8.173457 -0.034907881 -0.085737741 0.066881789 -0.08586769 -8.173457 0 1253000 -8.173457 -8.173457 0.00019991638 0.0024596585 -0.00046510429 -0.0013948051 -8.173457 0 1253100 -8.173457 -8.173457 -0.00014439902 0.00013227872 -0.00022252734 -0.00034294844 -8.173457 0 1253200 -8.173457 -8.173457 -1.2249827e-05 1.0148036e-05 -8.852952e-05 4.1632005e-05 -8.173457 0 1253300 -8.173457 -8.173457 1.1844428e-05 2.265592e-05 7.4340917e-06 5.443272e-06 -8.173457 0 1253387 -8.173457 -8.173457 -4.5956966e-10 -7.5819579e-07 7.0358712e-07 5.322996e-08 -8.173457 0 Loop time of 11.3541 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17302487765 -8.1734570402 -8.1734570402 Force two-norm initial, final = 0.0703213 2.94874e-09 Force max component initial, final = 0.0685386 2.03958e-09 Final line search alpha, max atom move = 0.5 1.01979e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 92.07 Neigh | 0.15215 | 0.15215 | 0.15215 | 0.0 | 1.34 Comm | 0.16698 | 0.16698 | 0.16698 | 0.0 | 1.47 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.01 Other | | 0.5791 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1253387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253387 -8.1780975 -8.1780975 -8.9733388 1.6441105 -1.6608746 -26.903252 -8.1780975 0 1253400 -8.1784912 -8.1784912 -1.617167 -0.529792 -1.1820179 -3.1396911 -8.1784912 0 1253500 -8.178582 -8.178582 -0.16281981 -0.62113887 0.032193191 0.10048625 -8.178582 0 1253600 -8.1785852 -8.1785852 -0.033342424 -0.019469272 -0.27586952 0.19531152 -8.1785852 0 1253700 -8.1785866 -8.1785866 0.2390003 0.41631118 0.2355775 0.065112216 -8.1785866 0 1253800 -8.1785877 -8.1785877 0.0048420587 0.010408182 0.0015461683 0.0025718259 -8.1785877 0 1253900 -8.1785877 -8.1785877 0.00038235298 0.00049566198 0.0023421741 -0.0016907771 -8.1785877 0 1254000 -8.1785877 -8.1785877 5.2882654e-05 5.5943006e-05 -0.00013119917 0.00023390413 -8.1785877 0 1254100 -8.1785877 -8.1785877 5.1269845e-05 1.1211234e-05 9.7895495e-05 4.4702804e-05 -8.1785877 0 1254113 -8.1785877 -8.1785877 2.459275e-07 9.5512825e-07 -7.3980069e-07 5.2245494e-07 -8.1785877 0 Loop time of 11.5278 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17809749513 -8.17858771468 -8.17858771468 Force two-norm initial, final = 0.0742539 2.10535e-08 Force max component initial, final = 0.0723772 4.40857e-09 Final line search alpha, max atom move = 0.5 2.20428e-09 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 91.64 Neigh | 0.11507 | 0.11507 | 0.11507 | 0.0 | 1.00 Comm | 0.22909 | 0.22909 | 0.22909 | 0.0 | 1.99 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.19 Other | | 0.5969 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1254113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254113 -8.1832753 -8.1832753 -8.9700705 1.3037983 -1.6316115 -26.582398 -8.1832753 0 1254200 -8.1837433 -8.1837433 0.81475364 1.8980795 -0.29174441 0.83792584 -8.1837433 0 1254300 -8.1837571 -8.1837571 0.37169671 0.21051488 0.72990726 0.17466798 -8.1837571 0 1254400 -8.1837585 -8.1837585 0.12091429 0.12577038 0.02958734 0.20738516 -8.1837585 0 1254500 -8.1837587 -8.1837587 -0.016161412 0.0069281437 -0.01047731 -0.04493507 -8.1837587 0 1254600 -8.1837588 -8.1837588 0.074901203 0.076393796 0.086496514 0.0618133 -8.1837588 0 1254700 -8.1837588 -8.1837588 -0.018288906 -0.067245742 -0.027663549 0.040042573 -8.1837588 0 1254800 -8.1837588 -8.1837588 -0.0042523454 0.0050191421 -0.0027240954 -0.015052083 -8.1837588 0 1254900 -8.1837588 -8.1837588 0.00021845891 0.00068335676 -0.0012078732 0.0011798932 -8.1837588 0 1255000 -8.1837588 -8.1837588 -0.00016183968 -0.00049924028 0.00011491452 -0.00010119327 -8.1837588 0 1255100 -8.1837588 -8.1837588 -0.00013770664 7.7540936e-05 -0.00030054954 -0.00019011131 -8.1837588 0 1255147 -8.1837588 -8.1837588 -2.9620813e-05 -6.5512755e-05 1.587977e-07 -2.3508481e-05 -8.1837588 0 Loop time of 16.4544 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18327530605 -8.18375877853 -8.18375877853 Force two-norm initial, final = 0.0733249 1.97131e-07 Force max component initial, final = 0.0714805 1.76062e-07 Final line search alpha, max atom move = 1 1.76062e-07 Iterations, force evaluations = 1034 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.352 | 15.352 | 15.352 | 0.0 | 93.30 Neigh | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.74 Comm | 0.2159 | 0.2159 | 0.2159 | 0.0 | 1.31 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0021834 | 0.0021834 | 0.0021834 | 0.0 | 0.01 Other | | 0.7619 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 1255147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255147 -8.1880007 -8.1880007 -8.0463517 0.68451793 -1.3082855 -23.515288 -8.1880007 0 1255200 -8.1883702 -8.1883702 -0.28574484 0.26827371 -0.55926481 -0.56624342 -8.1883702 0 1255300 -8.1883798 -8.1883798 -0.031464579 -0.045752146 -0.055297099 0.0066555069 -8.1883798 0 1255400 -8.1883799 -8.1883799 0.0035206027 0.014587604 0.010132154 -0.01415795 -8.1883799 0 1255500 -8.1883799 -8.1883799 0.0008156507 -0.023669903 0.01894219 0.0071746654 -8.1883799 0 1255600 -8.1883799 -8.1883799 0.00014970691 0.00015020884 0.00017839591 0.00012051597 -8.1883799 0 1255700 -8.1883799 -8.1883799 6.8899302e-06 -1.2059576e-05 5.7369647e-06 2.6992402e-05 -8.1883799 0 1255800 -8.1883799 -8.1883799 -8.1353804e-08 -9.9293159e-08 -7.7666106e-07 6.318928e-07 -8.1883799 0 1255900 -8.1883799 -8.1883799 -2.6434095e-09 -2.4759257e-09 -1.881718e-09 -3.5725848e-09 -8.1883799 0 1255917 -8.1883799 -8.1883799 -2.2631871e-10 6.3175845e-10 -4.9682349e-10 -8.1389109e-10 -8.1883799 0 Loop time of 12.3103 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 = -8.18800069105 -8.18837994184 -8.18837994184 Force two-norm initial, final = 0.064807 3.24647e-12 Force max component initial, final = 0.0632045 2.18774e-12 Final line search alpha, max atom move = 1 2.18774e-12 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 91.41 Neigh | 0.22104 | 0.22104 | 0.22104 | 0.0 | 1.80 Comm | 0.23942 | 0.23942 | 0.23942 | 0.0 | 1.94 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.01 Other | | 0.5952 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 37 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 : 1255917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255917 -8.1914821 -8.1914821 -5.8339939 -0.026933891 -0.61800199 -16.857046 -8.1914821 0 1256000 -8.1916663 -8.1916663 -0.31361564 -0.8067219 0.21458166 -0.34870667 -8.1916663 0 1256100 -8.1916717 -8.1916717 0.30309767 0.24210442 0.62789341 0.039295184 -8.1916717 0 1256200 -8.191673 -8.191673 -0.091641155 -0.011325342 -0.36488494 0.10128682 -8.191673 0 1256300 -8.1916744 -8.1916744 0.0096655066 0.019002747 0.057830485 -0.047836713 -8.1916744 0 1256400 -8.1916745 -8.1916745 -0.014408034 -0.0046340456 -0.021380034 -0.017210023 -8.1916745 0 1256500 -8.1916745 -8.1916745 0.001404465 0.0011951164 0.0016261312 0.0013921474 -8.1916745 0 1256600 -8.1916745 -8.1916745 -0.00016817109 -0.00027503628 -0.00026009751 3.0620532e-05 -8.1916745 0 1256624 -8.1916745 -8.1916745 -3.7792647e-07 -1.1035059e-06 6.5290972e-07 -6.8318325e-07 -8.1916745 0 Loop time of 11.2667 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19148212814 -8.19167447257 -8.19167447257 Force two-norm initial, final = 0.0464098 1.27291e-07 Force max component initial, final = 0.045291 2.42394e-08 Final line search alpha, max atom move = 0.5 1.21197e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 92.15 Neigh | 0.030076 | 0.030076 | 0.030076 | 0.0 | 0.27 Comm | 0.285 | 0.285 | 0.285 | 0.0 | 2.53 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.01 Other | | 0.5676 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1256624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256624 -8.1929032 -8.1929032 -2.307257 -0.78662423 0.41838179 -6.5535287 -8.1929032 0 1256700 -8.1929305 -8.1929305 0.19035666 -0.011095571 -0.14330997 0.72547552 -8.1929305 0 1256800 -8.1929314 -8.1929314 0.11712317 0.17783509 0.14066861 0.03286581 -8.1929314 0 1256900 -8.1929315 -8.1929315 0.0054597812 -0.014665932 0.020704849 0.010340426 -8.1929315 0 1257000 -8.1929315 -8.1929315 0.00088458573 8.8930869e-05 0.0030775111 -0.00051268472 -8.1929315 0 1257100 -8.1929315 -8.1929315 0.00016923005 0.00021455683 0.00011407531 0.000179058 -8.1929315 0 1257200 -8.1929315 -8.1929315 1.1388076e-06 2.3377673e-07 4.4884702e-06 -1.305824e-06 -8.1929315 0 1257229 -8.1929315 -8.1929315 -3.2831085e-07 4.898727e-06 -7.006078e-07 -5.1830518e-06 -8.1929315 0 Loop time of 9.5847 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19290323737 -8.19293148739 -8.19293148739 Force two-norm initial, final = 0.0181963 1.93243e-08 Force max component initial, final = 0.0176032 1.39223e-08 Final line search alpha, max atom move = 1 1.39223e-08 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9707 | 8.9707 | 8.9707 | 0.0 | 93.59 Neigh | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.01 Comm | 0.17399 | 0.17399 | 0.17399 | 0.0 | 1.82 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.033898 | 0.033898 | 0.033898 | 0.0 | 0.35 Other | | 0.4046 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1257229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257229 -8.1918674 -8.1918674 1.9494608 -1.5215621 1.6143727 5.7555718 -8.1918674 0 1257300 -8.1918866 -8.1918866 -0.17413023 0.20768302 -0.31054562 -0.4195281 -8.1918866 0 1257400 -8.1918877 -8.1918877 0.049282672 -0.065692447 0.30184818 -0.08830772 -8.1918877 0 1257500 -8.191888 -8.191888 0.024676838 0.033535496 0.0057607397 0.034734278 -8.191888 0 1257600 -8.191888 -8.191888 0.0021763837 0.00048145583 0.0039277477 0.0021199475 -8.191888 0 1257700 -8.191888 -8.191888 0.00018064128 -0.00053681798 0.00094250467 0.00013623714 -8.191888 0 1257800 -8.191888 -8.191888 1.0808268e-05 -3.724296e-06 3.2698728e-05 3.4503705e-06 -8.191888 0 1257887 -8.191888 -8.191888 -5.8625544e-07 -3.2041277e-06 -2.9718604e-07 1.7425474e-06 -8.191888 0 Loop time of 10.4211 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 = -8.19186739269 -8.19188800193 -8.19188800193 Force two-norm initial, final = 0.0169132 1.04281e-08 Force max component initial, final = 0.0154583 8.60696e-09 Final line search alpha, max atom move = 1 8.60696e-09 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9118 | 9.9118 | 9.9118 | 0.0 | 95.11 Neigh | 0.019032 | 0.019032 | 0.019032 | 0.0 | 0.18 Comm | 0.098713 | 0.098713 | 0.098713 | 0.0 | 0.95 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.01 Other | | 0.3899 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1257887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257887 -8.1887326 -8.1887326 5.7830121 -2.2355407 2.634809 16.949768 -8.1887326 0 1257900 -8.1888693 -8.1888693 0.7704059 0.066389746 0.63264259 1.6121854 -8.1888693 0 1258000 -8.1889018 -8.1889018 -0.070392116 -0.45510269 0.13447994 0.1094464 -8.1889018 0 1258100 -8.1889025 -8.1889025 -0.041713518 0.018595272 -0.059020204 -0.084715623 -8.1889025 0 1258200 -8.1889026 -8.1889026 0.036928684 0.052535322 0.01973348 0.038517251 -8.1889026 0 1258300 -8.1889026 -8.1889026 -0.020916469 -0.0037438665 -0.036297437 -0.022708103 -8.1889026 0 1258378 -8.1889026 -8.1889026 -0.00040649343 -0.00014208009 -0.00066923174 -0.00040816846 -8.1889026 0 Loop time of 7.78407 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18873256086 -8.1889025931 -8.1889025931 Force two-norm initial, final = 0.0475488 2.43502e-06 Force max component initial, final = 0.0455273 1.79785e-06 Final line search alpha, max atom move = 1 1.79785e-06 Iterations, force evaluations = 491 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3121 | 7.3121 | 7.3121 | 0.0 | 93.94 Neigh | 0.0040498 | 0.0040498 | 0.0040498 | 0.0 | 0.05 Comm | 0.17801 | 0.17801 | 0.17801 | 0.0 | 2.29 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.017419 | 0.017419 | 0.017419 | 0.0 | 0.22 Other | | 0.2723 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1258378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258378 -8.1843775 -8.1843775 8.334138 -2.7943202 3.2297465 24.566988 -8.1843775 0 1258400 -8.1846806 -8.1846806 -0.44904962 -0.49729031 -0.67730141 -0.17255713 -8.1846806 0 1258500 -8.1847196 -8.1847196 -0.006914028 -0.013634514 -0.014354817 0.0072472476 -8.1847196 0 1258600 -8.1847197 -8.1847197 0.0064778127 0.018352169 0.012648195 -0.011566927 -8.1847197 0 1258700 -8.1847197 -8.1847197 0.00026403957 -0.0005228217 0.001064025 0.00025091537 -8.1847197 0 1258734 -8.1847197 -8.1847197 8.1024712e-05 7.8352358e-05 8.1550779e-05 8.3170998e-05 -8.1847197 0 Loop time of 5.70962 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18437751232 -8.18471972159 -8.18471972159 Force two-norm initial, final = 0.0685568 4.7002e-07 Force max component initial, final = 0.0660028 2.23435e-07 Final line search alpha, max atom move = 0.5 1.11718e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3131 | 5.3131 | 5.3131 | 0.0 | 93.06 Neigh | 0.046169 | 0.046169 | 0.046169 | 0.0 | 0.81 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 1.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.02 Other | | 0.2411 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1258734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258734 -8.1796501 -8.1796501 9.4855798 -2.9716273 3.379725 28.048642 -8.1796501 0 1258800 -8.1800745 -8.1800745 0.26031589 0.074499883 0.50701821 0.19942959 -8.1800745 0 1258900 -8.1800827 -8.1800827 0.060773755 0.10152603 0.010764816 0.070030417 -8.1800827 0 1259000 -8.1800828 -8.1800828 -0.0010796769 -0.0015206489 0.00055281567 -0.0022711974 -8.1800828 0 1259089 -8.1800828 -8.1800828 -1.1573508e-08 8.2921386e-07 4.5360408e-07 -1.3175385e-06 -8.1800828 0 Loop time of 5.76366 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17965008461 -8.18008278056 -8.18008278056 Force two-norm initial, final = 0.078098 2.15206e-07 Force max component initial, final = 0.0753826 4.78721e-08 Final line search alpha, max atom move = 0.5 2.3936e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4163 | 5.4163 | 5.4163 | 0.0 | 93.97 Neigh | 0.091038 | 0.091038 | 0.091038 | 0.0 | 1.58 Comm | 0.071627 | 0.071627 | 0.071627 | 0.0 | 1.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.01 Other | | 0.1838 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1259089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259089 -8.1829521 -8.1829521 -5.5016183 -1.1010789 0.6262454 -16.030021 -8.1829521 0 1259100 -8.1830861 -8.1830861 1.5453429 -0.056814943 -1.4888603 6.1817038 -8.1830861 0 1259200 -8.1831108 -8.1831108 0.48276017 1.0445081 0.39069102 0.013081367 -8.1831108 0 1259300 -8.1831176 -8.1831176 -0.33570047 -0.62014414 -0.17768053 -0.20927674 -8.1831176 0 1259400 -8.1831193 -8.1831193 0.029573741 -0.0090861336 0.23465535 -0.13684799 -8.1831193 0 1259500 -8.1831203 -8.1831203 -0.084760605 -0.032046517 0.015522992 -0.23775829 -8.1831203 0 1259600 -8.1831204 -8.1831204 0.0017564401 -0.0049455844 -0.0032186233 0.013433528 -8.1831204 0 1259700 -8.1831204 -8.1831204 0.0028976165 0.0046726936 0.0040628232 -4.2667284e-05 -8.1831204 0 1259800 -8.1831204 -8.1831204 -7.3644286e-05 -0.00019976231 3.2726626e-05 -5.3897173e-05 -8.1831204 0 1259825 -8.1831204 -8.1831204 -5.136254e-06 4.2408364e-07 1.2601394e-05 -2.843424e-05 -8.1831204 0 Loop time of 11.756 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18295214914 -8.1831203837 -8.1831203837 Force two-norm initial, final = 0.0442287 3.02139e-07 Force max component initial, final = 0.043099 7.64519e-08 Final line search alpha, max atom move = 0.5 3.82259e-08 Iterations, force evaluations = 736 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 94.10 Neigh | 0.068534 | 0.068534 | 0.068534 | 0.0 | 0.58 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 1.04 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.01 Other | | 0.5006 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 Neighbor list builds = 11 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 : 1259825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259825 -8.1783098 -8.1783098 9.0800488 -3.342862 3.781595 26.801413 -8.1783098 0 1259900 -8.178681 -8.178681 0.098293401 -0.5069705 0.61845465 0.18339606 -8.178681 0 1260000 -8.1787038 -8.1787038 0.17156979 0.27273133 0.2201032 0.021874855 -8.1787038 0 1260100 -8.178704 -8.178704 0.0046997214 0.019691297 0.039786083 -0.045378215 -8.178704 0 1260200 -8.1787041 -8.1787041 -0.027801693 -0.078969474 -0.017126639 0.012691036 -8.1787041 0 1260300 -8.1787041 -8.1787041 -0.015195693 -0.011963398 -0.013489318 -0.020134362 -8.1787041 0 1260400 -8.1787041 -8.1787041 -0.00088656494 0.00081978427 0.0018253898 -0.0053048689 -8.1787041 0 1260500 -8.1787041 -8.1787041 0.0041163149 0.0082634333 0.0060576483 -0.0019721368 -8.1787041 0 1260600 -8.1787041 -8.1787041 0.00032689101 0.00048926483 0.0013325854 -0.00084117721 -8.1787041 0 1260700 -8.1787041 -8.1787041 -0.00020230015 3.1992317e-05 -0.00017052156 -0.00046837121 -8.1787041 0 1260787 -8.1787041 -8.1787041 0.00031934491 0.00052899762 0.00029771481 0.00013132231 -8.1787041 0 Loop time of 15.36 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17830976504 -8.17870410136 -8.17870410136 Force two-norm initial, final = 0.0749573 1.68771e-06 Force max component initial, final = 0.0720402 1.42263e-06 Final line search alpha, max atom move = 1 1.42263e-06 Iterations, force evaluations = 962 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 94.40 Neigh | 0.045961 | 0.045961 | 0.045961 | 0.0 | 0.30 Comm | 0.20051 | 0.20051 | 0.20051 | 0.0 | 1.31 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.01 Other | | 0.6116 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1260787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260787 -8.1742627 -8.1742627 8.4802634 -3.1268909 3.3321592 25.235522 -8.1742627 0 1260800 -8.1745421 -8.1745421 -0.080082185 0.18856327 0.25293667 -0.68174649 -8.1745421 0 1260900 -8.1746 -8.1746 -0.34136279 -0.59411929 0.22174312 -0.6517122 -8.1746 0 1261000 -8.1746064 -8.1746064 -0.060977202 -0.0042366523 0.2438552 -0.42255016 -8.1746064 0 1261100 -8.174608 -8.174608 0.25638229 0.36640005 0.32094526 0.081801549 -8.174608 0 1261200 -8.1746096 -8.1746096 0.11422616 0.069625871 -0.013325517 0.28637813 -8.1746096 0 1261300 -8.1746096 -8.1746096 0.0065294346 0.00686003 -0.027050341 0.039778615 -8.1746096 0 1261400 -8.1746096 -8.1746096 -0.0012909126 -0.0015714658 -0.0018052259 -0.00049604623 -8.1746096 0 1261500 -8.1746096 -8.1746096 -0.00014234848 8.2366198e-05 -0.000497496 -1.1915627e-05 -8.1746096 0 1261600 -8.1746096 -8.1746096 5.1728635e-05 2.6811017e-05 0.00010547633 2.289856e-05 -8.1746096 0 1261689 -8.1746096 -8.1746096 -7.7989051e-07 1.2949771e-06 -1.8795477e-07 -3.4466939e-06 -8.1746096 0 Loop time of 14.4301 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 = -8.1742627058 -8.17460964599 -8.17460964599 Force two-norm initial, final = 0.0704818 1.18998e-08 Force max component initial, final = 0.0678575 9.26772e-09 Final line search alpha, max atom move = 1 9.26772e-09 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.553 | 13.553 | 13.553 | 0.0 | 93.92 Neigh | 0.028831 | 0.028831 | 0.028831 | 0.0 | 0.20 Comm | 0.1984 | 0.1984 | 0.1984 | 0.0 | 1.37 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.018298 | 0.018298 | 0.018298 | 0.0 | 0.13 Other | | 0.6312 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 1261689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261689 -8.1707916 -8.1707916 7.3877254 -2.7173651 2.7602895 22.120252 -8.1707916 0 1261700 -8.1710055 -8.1710055 1.2920808 1.8546648 -1.8950805 3.9166582 -8.1710055 0 1261800 -8.1710572 -8.1710572 -0.1088857 -0.057041669 -0.24065717 -0.028958253 -8.1710572 0 1261900 -8.1710578 -8.1710578 -0.046611097 -0.11266114 0.10388269 -0.13105484 -8.1710578 0 1262000 -8.1710582 -8.1710582 0.11608646 0.17638312 0.081461926 0.090414338 -8.1710582 0 1262100 -8.1710586 -8.1710586 -0.0062217874 -0.041300767 -0.015264373 0.037899777 -8.1710586 0 1262200 -8.1710586 -8.1710586 -0.0085314299 -0.0011892764 -0.016376269 -0.0080287437 -8.1710586 0 1262300 -8.1710586 -8.1710586 -0.00040765377 0.0067980727 -0.007473814 -0.00054722 -8.1710586 0 1262400 -8.1710586 -8.1710586 -0.00042148311 0.0016944667 -0.0025537238 -0.00040519224 -8.1710586 0 1262500 -8.1710586 -8.1710586 8.058876e-06 -4.7286956e-06 2.333489e-05 5.570434e-06 -8.1710586 0 1262561 -8.1710586 -8.1710586 3.2368104e-07 8.195312e-06 -6.3597228e-07 -6.5882966e-06 -8.1710586 0 Loop time of 13.9224 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 = -8.17079164574 -8.17105857473 -8.17105857473 Force two-norm initial, final = 0.0617156 2.9207e-08 Force max component initial, final = 0.059503 2.2054e-08 Final line search alpha, max atom move = 1 2.2054e-08 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 92.83 Neigh | 0.049212 | 0.049212 | 0.049212 | 0.0 | 0.35 Comm | 0.21328 | 0.21328 | 0.21328 | 0.0 | 1.53 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 0.7341 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 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 : 1262561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262561 -8.1679707 -8.1679707 5.9720499 -2.3118492 2.1700625 18.057936 -8.1679707 0 1262600 -8.1681422 -8.1681422 -0.021264424 0.04790796 0.0046432177 -0.11634445 -8.1681422 0 1262700 -8.1681499 -8.1681499 -0.20068374 -0.14970322 -0.24177001 -0.21057799 -8.1681499 0 1262800 -8.1681509 -8.1681509 0.12590439 0.26981064 0.16674654 -0.058843993 -8.1681509 0 1262900 -8.1681516 -8.1681516 -0.00077863105 0.0010273406 -0.001797793 -0.0015654407 -8.1681516 0 1263000 -8.1681516 -8.1681516 -0.00070373224 0.002618232 -0.0031223646 -0.0016070642 -8.1681516 0 1263100 -8.1681516 -8.1681516 0.00074737263 -6.9282927e-05 0.00091774127 0.0013936595 -8.1681516 0 1263200 -8.1681516 -8.1681516 0.0013470815 0.002268967 0.0031872454 -0.001414968 -8.1681516 0 1263300 -8.1681516 -8.1681516 0.0015553112 0.0019257223 0.0018839822 0.00085622922 -8.1681516 0 1263372 -8.1681516 -8.1681516 0.00016566358 0.00019980557 0.00019152473 0.00010566043 -8.1681516 0 Loop time of 12.901 on 1 procs for 811 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16797072751 -8.16815155414 -8.16815155414 Force two-norm initial, final = 0.0503967 8.84875e-07 Force max component initial, final = 0.0485918 5.37829e-07 Final line search alpha, max atom move = 1 5.37829e-07 Iterations, force evaluations = 811 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.052 | 12.052 | 12.052 | 0.0 | 93.42 Neigh | 0.0069318 | 0.0069318 | 0.0069318 | 0.0 | 0.05 Comm | 0.15395 | 0.15395 | 0.15395 | 0.0 | 1.19 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.01 Other | | 0.686 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1263372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263372 -8.1658239 -8.1658239 4.5520431 -1.7762317 1.6204731 13.811888 -8.1658239 0 1263400 -8.1659174 -8.1659174 -0.12262407 0.010004694 0.46626188 -0.84413879 -8.1659174 0 1263500 -8.1659281 -8.1659281 0.20707313 0.12040451 0.20515986 0.295655 -8.1659281 0 1263600 -8.1659309 -8.1659309 0.067799553 0.017465537 0.052238813 0.13369431 -8.1659309 0 1263700 -8.165931 -8.165931 -0.015519925 0.028141643 -0.0098597681 -0.064841649 -8.165931 0 1263800 -8.1659311 -8.1659311 0.014841659 0.0049879219 0.023998703 0.015538352 -8.1659311 0 1263900 -8.1659311 -8.1659311 -0.0029588572 -0.0030220735 -0.010198326 0.004343828 -8.1659311 0 1264000 -8.1659311 -8.1659311 -0.0001160451 -0.00031658752 0.00012995838 -0.00016150615 -8.1659311 0 1264016 -8.1659311 -8.1659311 0.00012340095 -2.1758078e-05 0.0001754299 0.00021653103 -8.1659311 0 Loop time of 10.2637 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 = -8.16582385639 -8.16593105967 -8.16593105967 Force two-norm initial, final = 0.0385385 7.59192e-07 Force max component initial, final = 0.0371767 5.8282e-07 Final line search alpha, max atom move = 1 5.8282e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6332 | 9.6332 | 9.6332 | 0.0 | 93.86 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 0.23 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 1.40 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.01 Other | | 0.4621 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 1264016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264016 -8.1643544 -8.1643544 3.0875006 -1.2677666 1.0628508 9.4674177 -8.1643544 0 1264100 -8.1644049 -8.1644049 0.1590648 0.37229264 0.11404759 -0.0091458385 -8.1644049 0 1264200 -8.1644052 -8.1644052 0.045351028 0.015592732 0.020445369 0.10001498 -8.1644052 0 1264300 -8.1644054 -8.1644054 0.028455048 0.054954426 0.047433032 -0.017022313 -8.1644054 0 1264400 -8.1644056 -8.1644056 0.0063210475 0.009189984 0.0072860611 0.0024870973 -8.1644056 0 1264500 -8.1644056 -8.1644056 -0.0018032467 -0.0016907356 0.0027831058 -0.0065021103 -8.1644056 0 1264577 -8.1644056 -8.1644056 6.3698152e-05 -1.4324009e-05 4.6269845e-05 0.00015914862 -8.1644056 0 Loop time of 8.92676 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16435442644 -8.16440557647 -8.16440557647 Force two-norm initial, final = 0.0264198 6.00227e-07 Force max component initial, final = 0.0254886 4.28464e-07 Final line search alpha, max atom move = 1 4.28464e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5039 | 8.5039 | 8.5039 | 0.0 | 95.26 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 0.47 Comm | 0.07876 | 0.07876 | 0.07876 | 0.0 | 0.88 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.01 Other | | 0.3005 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 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 : 1264577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264577 -8.1635569 -8.1635569 1.6811577 -0.69251845 0.57314914 5.1628423 -8.1635569 0 1264600 -8.1635701 -8.1635701 -0.028259549 -0.17403717 -0.31312669 0.40238521 -8.1635701 0 1264700 -8.1635724 -8.1635724 0.08621884 0.092096898 0.14565509 0.020904532 -8.1635724 0 1264800 -8.1635724 -8.1635724 -0.013384182 -0.0026473302 -0.012059999 -0.025445216 -8.1635724 0 1264900 -8.1635724 -8.1635724 7.2529812e-05 -0.00062305743 -5.494913e-05 0.000895596 -8.1635724 0 1265000 -8.1635724 -8.1635724 -5.9240911e-05 -0.00011423651 3.1918629e-05 -9.5404857e-05 -8.1635724 0 1265009 -8.1635724 -8.1635724 0.00022389261 9.7214021e-05 0.00034433766 0.00023012615 -8.1635724 0 Loop time of 6.8887 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16355694028 -8.16357244851 -8.16357244851 Force two-norm initial, final = 0.0144074 1.1627e-06 Force max component initial, final = 0.0139018 9.27256e-07 Final line search alpha, max atom move = 1 9.27256e-07 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5777 | 6.5777 | 6.5777 | 0.0 | 95.49 Neigh | 0.023025 | 0.023025 | 0.023025 | 0.0 | 0.33 Comm | 0.053437 | 0.053437 | 0.053437 | 0.0 | 0.78 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.2334 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 1265009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265009 -8.163428 -8.163428 0.30546603 -0.1261682 0.10569271 0.9368736 -8.163428 0 1265100 -8.1634286 -8.1634286 0.0053678834 0.0013572918 -0.0385627 0.053309058 -8.1634286 0 1265200 -8.1634286 -8.1634286 -0.0027021401 -0.0036129383 -0.012351119 0.0078576373 -8.1634286 0 1265300 -8.1634286 -8.1634286 -0.0036486629 0.00068924579 -0.0043694146 -0.0072658199 -8.1634286 0 1265400 -8.1634286 -8.1634286 0.00043717696 0.0011250218 0.00074713737 -0.00056062829 -8.1634286 0 1265500 -8.1634286 -8.1634286 -2.3625e-05 -3.482877e-05 -1.9957714e-05 -1.6088517e-05 -8.1634286 0 1265524 -8.1634286 -8.1634286 -4.3917797e-07 -5.8522187e-07 -7.5634829e-07 2.4036249e-08 -8.1634286 0 Loop time of 8.21927 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16342803112 -8.16342856797 -8.16342856797 Force two-norm initial, final = 0.00261787 3.26088e-09 Force max component initial, final = 0.0025229 2.03679e-09 Final line search alpha, max atom move = 1 2.03679e-09 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8505 | 7.8505 | 7.8505 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 1.48 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.02149 | 0.02149 | 0.02149 | 0.0 | 0.26 Other | | 0.2257 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1265524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265524 -8.1639647 -8.1639647 -1.1069216 0.33272404 -0.3480371 -3.3054518 -8.1639647 0 1265600 -8.1639708 -8.1639708 0.008964917 0.01814864 0.092459071 -0.08371296 -8.1639708 0 1265700 -8.1639709 -8.1639709 0.0021830369 -0.00035723501 0.0024043008 0.0045020449 -8.1639709 0 1265800 -8.1639709 -8.1639709 6.1071285e-05 0.00013334845 2.0410113e-05 2.9455297e-05 -8.1639709 0 1265843 -8.1639709 -8.1639709 -5.8230685e-05 -0.00020036431 -5.1128489e-05 7.6800743e-05 -8.1639709 0 Loop time of 5.33654 on 1 procs for 319 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 = -8.16396466498 -8.16397089715 -8.16397089715 Force two-norm initial, final = 0.00916957 6.02824e-07 Force max component initial, final = 0.00890135 5.39534e-07 Final line search alpha, max atom move = 1 5.39534e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1097 | 5.1097 | 5.1097 | 0.0 | 95.75 Neigh | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.03 Comm | 0.053441 | 0.053441 | 0.053441 | 0.0 | 1.00 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.01 Other | | 0.1713 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1265843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265843 -8.1651677 -8.1651677 -2.4144416 0.84992148 -0.79028967 -7.3029565 -8.1651677 0 1265900 -8.1651984 -8.1651984 -0.01366174 -0.38372503 0.022042477 0.32069733 -8.1651984 0 1266000 -8.1651994 -8.1651994 0.042195047 0.0099942331 0.030151079 0.086439828 -8.1651994 0 1266100 -8.1651995 -8.1651995 0.012078925 0.010931922 0.018444152 0.0068607007 -8.1651995 0 1266200 -8.1651995 -8.1651995 -0.00076331581 0.0098815198 -0.0066284377 -0.0055430296 -8.1651995 0 1266300 -8.1651995 -8.1651995 -0.0006286629 -0.0024513746 -0.0028135736 0.0033789595 -8.1651995 0 1266400 -8.1651995 -8.1651995 -3.6211307e-06 -1.5989914e-06 -2.5149819e-06 -6.7494188e-06 -8.1651995 0 1266500 -8.1651995 -8.1651995 9.1057023e-07 4.4927675e-06 5.14914e-06 -6.9101968e-06 -8.1651995 0 1266547 -8.1651995 -8.1651995 -1.2301695e-08 -3.5221956e-08 -3.1687458e-08 3.0004328e-08 -8.1651995 0 Loop time of 11.9253 on 1 procs for 704 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16516767357 -8.16519945535 -8.16519945535 Force two-norm initial, final = 0.0203132 2.22683e-10 Force max component initial, final = 0.0196652 9.48317e-11 Final line search alpha, max atom move = 0.5 4.74159e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 94.63 Neigh | 0.0041401 | 0.0041401 | 0.0041401 | 0.0 | 0.03 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.93 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.32 Other | | 0.4861 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1266547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266547 -8.1670427 -8.1670427 -3.6879545 1.3236746 -1.2436845 -11.143854 -8.1670427 0 1266600 -8.1671165 -8.1671165 -0.12001283 -0.14641705 -0.3670876 0.15346617 -8.1671165 0 1266700 -8.1671188 -8.1671188 -0.0018017084 -0.054577871 -0.0084272434 0.057599989 -8.1671188 0 1266800 -8.1671188 -8.1671188 -0.00079627939 0.0090784361 -0.0044975486 -0.0069697257 -8.1671188 0 1266900 -8.1671188 -8.1671188 2.1747634e-05 0.00030634737 -0.00064114875 0.00040004428 -8.1671188 0 1266907 -8.1671188 -8.1671188 8.9206515e-08 -2.0928528e-05 7.369091e-06 1.3827056e-05 -8.1671188 0 Loop time of 6.03936 on 1 procs for 360 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16704271625 -8.16711877028 -8.16711877028 Force two-norm initial, final = 0.0310237 1.28134e-07 Force max component initial, final = 0.0300041 5.63366e-08 Final line search alpha, max atom move = 0.5 2.81683e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6208 | 5.6208 | 5.6208 | 0.0 | 93.07 Neigh | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.36 Comm | 0.092063 | 0.092063 | 0.092063 | 0.0 | 1.52 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.021143 | 0.021143 | 0.021143 | 0.0 | 0.35 Other | | 0.2834 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1266907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266907 -8.1695926 -8.1695926 -4.930381 1.7388099 -1.7259334 -14.80402 -8.1695926 0 1267000 -8.169723 -8.169723 0.19026317 0.52277482 -0.050995807 0.099010495 -8.169723 0 1267100 -8.1697264 -8.1697264 -0.19223359 -0.039360245 -0.36361604 -0.17372447 -8.1697264 0 1267200 -8.1697275 -8.1697275 0.0075833886 0.22027536 -0.23647927 0.038954072 -8.1697275 0 1267300 -8.1697296 -8.1697296 -0.008345272 0.0082661883 -0.023116804 -0.010185201 -8.1697296 0 1267400 -8.1697297 -8.1697297 -0.00063702285 -6.8405207e-05 -0.00054695179 -0.0012957116 -8.1697297 0 1267500 -8.1697297 -8.1697297 -0.00030133256 -0.00048245134 0.00042238227 -0.0008439286 -8.1697297 0 1267521 -8.1697297 -8.1697297 -3.7599741e-05 -4.2908396e-05 5.7569082e-06 -7.5647736e-05 -8.1697297 0 Loop time of 10.4245 on 1 procs for 614 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 = -8.16959264185 -8.16972965348 -8.16972965348 Force two-norm initial, final = 0.0412324 2.46357e-07 Force max component initial, final = 0.0398511 2.03639e-07 Final line search alpha, max atom move = 1 2.03639e-07 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6425 | 9.6425 | 9.6425 | 0.0 | 92.50 Neigh | 0.049959 | 0.049959 | 0.049959 | 0.0 | 0.48 Comm | 0.18639 | 0.18639 | 0.18639 | 0.0 | 1.79 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.544 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1267521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267521 -8.1727994 -8.1727994 -6.0528243 2.1526381 -2.1839333 -18.127178 -8.1727994 0 1267600 -8.1729986 -8.1729986 -0.10004659 0.1611178 -0.98026434 0.51900676 -8.1729986 0 1267700 -8.1730055 -8.1730055 -0.36890798 -0.0043637717 -0.79518945 -0.30717072 -8.1730055 0 1267800 -8.1730076 -8.1730076 0.039849186 0.061199949 -0.16753337 0.22588098 -8.1730076 0 1267900 -8.1730088 -8.1730088 -0.097240568 -0.042902366 -0.035717579 -0.21310176 -8.1730088 0 1268000 -8.1730089 -8.1730089 -0.019148099 0.015656128 0.023037175 -0.0961376 -8.1730089 0 1268100 -8.173009 -8.173009 -0.0050578543 0.0045944097 0.0065186192 -0.026286592 -8.173009 0 1268200 -8.173009 -8.173009 0.0012881386 0.0071306585 0.0083348303 -0.011601073 -8.173009 0 1268300 -8.173009 -8.173009 -0.0036003107 -0.0022355252 -0.0027083895 -0.0058570175 -8.173009 0 1268400 -8.173009 -8.173009 0.00064853153 0.00053040226 0.00041403927 0.001001153 -8.173009 0 1268457 -8.173009 -8.173009 -5.7474652e-05 0.00014027817 0.00055143985 -0.00086414197 -8.173009 0 Loop time of 15.8614 on 1 procs for 936 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 = -8.17279937375 -8.17300898574 -8.17300898574 Force two-norm initial, final = 0.050519 2.79161e-06 Force max component initial, final = 0.0487842 2.32564e-06 Final line search alpha, max atom move = 1 2.32564e-06 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.015 | 15.015 | 15.015 | 0.0 | 94.67 Neigh | 0.030269 | 0.030269 | 0.030269 | 0.0 | 0.19 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 1.04 Output | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.00 Modify | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 0.01 Other | | 0.6486 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1268457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268457 -8.1766022 -8.1766022 -6.9952503 2.5083456 -2.6332207 -20.860876 -8.1766022 0 1268500 -8.1768742 -8.1768742 -1.0327152 -0.88690056 -2.6153035 0.40405843 -8.1768742 0 1268600 -8.1768856 -8.1768856 0.030830478 0.061959826 -0.066333887 0.096865495 -8.1768856 0 1268700 -8.1768857 -8.1768857 -0.0026296949 -0.0021590964 -0.0024704836 -0.0032595046 -8.1768857 0 1268800 -8.1768857 -8.1768857 1.5832618e-05 1.2110663e-06 -5.505035e-05 0.00010133714 -8.1768857 0 1268812 -8.1768857 -8.1768857 4.7445195e-07 3.110133e-07 1.9225582e-06 -8.1021569e-07 -8.1768857 0 Loop time of 6.10301 on 1 procs for 355 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17660215263 -8.17688565657 -8.17688565657 Force two-norm initial, final = 0.0581913 1.24596e-07 Force max component initial, final = 0.0561235 2.87251e-08 Final line search alpha, max atom move = 0.5 1.43625e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7509 | 5.7509 | 5.7509 | 0.0 | 94.23 Neigh | 0.098811 | 0.098811 | 0.098811 | 0.0 | 1.62 Comm | 0.057468 | 0.057468 | 0.057468 | 0.0 | 0.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.01 Other | | 0.1949 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1268812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268812 -8.1808579 -8.1808579 -7.6504338 2.7370143 -3.0341623 -22.654153 -8.1808579 0 1268900 -8.181198 -8.181198 -0.011926478 0.0028498103 -0.027709828 -0.010919417 -8.181198 0 1269000 -8.1811987 -8.1811987 -0.022065843 -0.028997358 -0.0085913973 -0.028608775 -8.1811987 0 1269100 -8.1811987 -8.1811987 -0.0049162377 -0.0054919928 -0.0026704989 -0.0065862214 -8.1811987 0 1269200 -8.1811988 -8.1811988 0.0016101495 0.0015873168 0.0025146768 0.00072845484 -8.1811988 0 1269252 -8.1811988 -8.1811988 0.00049274429 0.00090203456 9.6761477e-05 0.00047943683 -8.1811988 0 Loop time of 7.45898 on 1 procs for 440 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 = -8.18085788728 -8.18119875013 -8.18119875013 Force two-norm initial, final = 0.0632636 2.78012e-06 Force max component initial, final = 0.0609263 2.42475e-06 Final line search alpha, max atom move = 1 2.42475e-06 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1258 | 7.1258 | 7.1258 | 0.0 | 95.53 Neigh | 0.12795 | 0.12795 | 0.12795 | 0.0 | 1.72 Comm | 0.075402 | 0.075402 | 0.075402 | 0.0 | 1.01 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.017324 | 0.017324 | 0.017324 | 0.0 | 0.23 Other | | 0.1124 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1269252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269252 -8.1852835 -8.1852835 -7.7668781 2.8846184 -3.30407 -22.881183 -8.1852835 0 1269300 -8.1856246 -8.1856246 0.081084726 0.61703988 0.95465975 -1.3284454 -8.1856246 0 1269400 -8.1856361 -8.1856361 -0.2665236 -0.090860522 -0.32119602 -0.38751425 -8.1856361 0 1269500 -8.1856366 -8.1856366 -0.02391411 -0.036157917 -0.052987383 0.017402972 -8.1856366 0 1269600 -8.1856366 -8.1856366 0.029565086 -0.021178197 0.034132348 0.075741108 -8.1856366 0 1269700 -8.1856367 -8.1856367 -0.010413155 -0.019096062 0.046090728 -0.058234132 -8.1856367 0 1269800 -8.1856367 -8.1856367 -0.00043796621 0.0043139594 0.00054934349 -0.0061772015 -8.1856367 0 1269900 -8.1856367 -8.1856367 -0.00070377201 0.0017075749 0.0046265918 -0.0084454827 -8.1856367 0 1270000 -8.1856367 -8.1856367 -8.0462974e-05 -0.00023206769 -0.00026607439 0.00025675316 -8.1856367 0 1270046 -8.1856367 -8.1856367 5.6551356e-06 0.00013168757 0.00017690105 -0.00029162321 -8.1856367 0 Loop time of 13.5645 on 1 procs for 794 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 = -8.18528353331 -8.18563671792 -8.18563671792 Force two-norm initial, final = 0.0640306 9.94657e-07 Force max component initial, final = 0.0615133 7.8404e-07 Final line search alpha, max atom move = 1 7.8404e-07 Iterations, force evaluations = 794 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.691 | 12.691 | 12.691 | 0.0 | 93.56 Neigh | 0.19501 | 0.19501 | 0.19501 | 0.0 | 1.44 Comm | 0.088336 | 0.088336 | 0.088336 | 0.0 | 0.65 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.16 Other | | 0.5674 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1270046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270046 -8.1893919 -8.1893919 -7.0200897 2.974504 -3.3654609 -20.669312 -8.1893919 0 1270100 -8.1896748 -8.1896748 -0.95142122 0.63486623 -1.3889674 -2.1001625 -8.1896748 0 1270200 -8.1896821 -8.1896821 -0.12272137 -0.15062891 0.056120578 -0.27365579 -8.1896821 0 1270300 -8.1896824 -8.1896824 0.0069517727 0.038130305 -0.03049362 0.013218633 -8.1896824 0 1270400 -8.1896825 -8.1896825 -0.01868386 -0.024201316 -0.014588877 -0.017261388 -8.1896825 0 1270500 -8.1896825 -8.1896825 -0.0039864197 -0.024438273 0.0058348076 0.0066442067 -8.1896825 0 1270600 -8.1896825 -8.1896825 -0.00146928 9.4364408e-05 -0.0036057782 -0.00089642613 -8.1896825 0 1270700 -8.1896825 -8.1896825 0.0017597768 0.0038581945 0.00036868893 0.0010524469 -8.1896825 0 1270800 -8.1896825 -8.1896825 0.00016230331 0.00018434287 0.00013741539 0.00016515166 -8.1896825 0 1270826 -8.1896825 -8.1896825 2.730372e-05 0.00018242253 0.00017967804 -0.00028018941 -8.1896825 0 Loop time of 13.1893 on 1 procs for 780 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 = -8.18939189512 -8.18968251095 -8.18968251095 Force two-norm initial, final = 0.0581291 1.11079e-06 Force max component initial, final = 0.0555459 7.53022e-07 Final line search alpha, max atom move = 1 7.53022e-07 Iterations, force evaluations = 780 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.392 | 12.392 | 12.392 | 0.0 | 93.96 Neigh | 0.053607 | 0.053607 | 0.053607 | 0.0 | 0.41 Comm | 0.19141 | 0.19141 | 0.19141 | 0.0 | 1.45 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 0.55 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1270826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270826 -8.1924602 -8.1924602 -5.1515265 2.8437971 -3.1475805 -15.150796 -8.1924602 0 1270900 -8.1926118 -8.1926118 -0.35146057 -0.033417624 -0.79684546 -0.22411862 -8.1926118 0 1271000 -8.1926136 -8.1926136 -0.1453247 0.0052825029 -0.1300628 -0.31119381 -8.1926136 0 1271100 -8.1926143 -8.1926143 -0.13502283 -0.23805567 0.0031936946 -0.17020651 -8.1926143 0 1271200 -8.1926153 -8.1926153 0.00041579276 -0.020143202 0.028161954 -0.006771374 -8.1926153 0 1271300 -8.1926154 -8.1926154 0.00062806276 -0.0025943687 0.0018266502 0.0026519067 -8.1926154 0 1271400 -8.1926154 -8.1926154 0.00073070164 0.00080024972 0.00023752571 0.0011543295 -8.1926154 0 1271462 -8.1926154 -8.1926154 0.00010322015 5.2470349e-05 9.59616e-05 0.0001612285 -8.1926154 0 Loop time of 10.8859 on 1 procs for 636 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 = -8.19246024858 -8.19261540246 -8.19261540246 Force two-norm initial, final = 0.0432131 5.68504e-07 Force max component initial, final = 0.0407023 4.33163e-07 Final line search alpha, max atom move = 1 4.33163e-07 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.175 | 10.175 | 10.175 | 0.0 | 93.47 Neigh | 0.0093999 | 0.0093999 | 0.0093999 | 0.0 | 0.09 Comm | 0.18085 | 0.18085 | 0.18085 | 0.0 | 1.66 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.21 Other | | 0.4975 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 13 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 : 1271462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271462 -8.1936547 -8.1936547 -1.9022826 2.47771 -2.4661495 -5.7184085 -8.1936547 0 1271500 -8.1936753 -8.1936753 -0.0086808881 0.11243801 -0.0045037378 -0.13397694 -8.1936753 0 1271600 -8.1936763 -8.1936763 -0.021612985 -0.037725997 0.043968511 -0.071081468 -8.1936763 0 1271700 -8.1936766 -8.1936766 -0.046399428 0.0031422539 -0.053616358 -0.088724179 -8.1936766 0 1271800 -8.1936767 -8.1936767 -0.040050964 0.009625369 -0.060387234 -0.069391027 -8.1936767 0 1271900 -8.1936768 -8.1936768 -0.0099186887 -0.0063203171 -0.0028505622 -0.020585187 -8.1936768 0 1272000 -8.1936768 -8.1936768 -3.1417295e-05 -5.5432553e-05 -0.00010092169 6.2102361e-05 -8.1936768 0 1272051 -8.1936768 -8.1936768 1.4613169e-05 9.4505633e-06 4.1146652e-05 -6.7577078e-06 -8.1936768 0 Loop time of 10.0009 on 1 procs for 589 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 = -8.19365471691 -8.19367682824 -8.19367682824 Force two-norm initial, final = 0.0183253 1.15603e-07 Force max component initial, final = 0.0153588 1.10514e-07 Final line search alpha, max atom move = 1 1.10514e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4831 | 9.4831 | 9.4831 | 0.0 | 94.82 Neigh | 0.026717 | 0.026717 | 0.026717 | 0.0 | 0.27 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 1.39 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.22 Other | | 0.3298 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1272051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272051 -8.1924127 -8.1924127 2.3745394 1.9431779 -1.4038674 6.5843078 -8.1924127 0 1272100 -8.1924384 -8.1924384 -0.045440853 -0.050763523 0.12552261 -0.21108164 -8.1924384 0 1272200 -8.192439 -8.192439 -0.0063571547 -0.0031438357 0.12244116 -0.13836879 -8.192439 0 1272300 -8.1924392 -8.1924392 0.090293605 0.15127949 0.076519464 0.043081857 -8.1924392 0 1272400 -8.1924393 -8.1924393 0.0015469906 -0.034377557 0.00083603129 0.038182497 -8.1924393 0 1272500 -8.1924394 -8.1924394 0.0020878612 0.013768256 -0.01262664 0.005121968 -8.1924394 0 1272600 -8.1924394 -8.1924394 5.0324052e-05 5.0816479e-05 0.00031594151 -0.00021578583 -8.1924394 0 1272700 -8.1924394 -8.1924394 6.5218553e-05 6.1122074e-05 1.1878122e-05 0.00012265546 -8.1924394 0 1272758 -8.1924394 -8.1924394 6.3854272e-08 3.4085797e-07 1.0911749e-07 -2.5841264e-07 -8.1924394 0 Loop time of 12.0774 on 1 procs for 707 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19241267482 -8.19243941533 -8.19243941533 Force two-norm initial, final = 0.0192233 3.75697e-08 Force max component initial, final = 0.0176831 9.03666e-09 Final line search alpha, max atom move = 0.5 4.51833e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 93.62 Neigh | 0.039537 | 0.039537 | 0.039537 | 0.0 | 0.33 Comm | 0.20485 | 0.20485 | 0.20485 | 0.0 | 1.70 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.01 Other | | 0.5236 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1272758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272758 -8.1888813 -8.1888813 6.6292963 1.1429159 -0.21605683 18.96103 -8.1888813 0 1272800 -8.189084 -8.189084 2.0281316 2.5418624 1.6992085 1.843324 -8.189084 0 1272900 -8.1890905 -8.1890905 0.014694146 0.045298695 -0.074345604 0.073129347 -8.1890905 0 1273000 -8.1890911 -8.1890911 -0.0069499913 0.18394026 -0.11273469 -0.092055543 -8.1890911 0 1273100 -8.1890913 -8.1890913 -0.03791931 -0.028272689 -0.035204699 -0.050280542 -8.1890913 0 1273200 -8.1890913 -8.1890913 -0.0045380339 -0.0070546666 0.0029365977 -0.009496033 -8.1890913 0 1273300 -8.1890913 -8.1890913 0.0020441483 0.0072191582 -0.0013574237 0.00027071042 -8.1890913 0 1273400 -8.1890913 -8.1890913 -8.6947032e-06 -0.00010652085 -0.00036107434 0.00044151108 -8.1890913 0 1273464 -8.1890913 -8.1890913 -2.1666033e-08 1.3782536e-08 -3.6065918e-08 -4.2714717e-08 -8.1890913 0 Loop time of 12.0301 on 1 procs for 706 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18888128078 -8.18909133924 -8.18909133924 Force two-norm initial, final = 0.0522591 1.91423e-08 Force max component initial, final = 0.0509274 4.41216e-09 Final line search alpha, max atom move = 0.5 2.20608e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.214 | 11.214 | 11.214 | 0.0 | 93.22 Neigh | 0.02505 | 0.02505 | 0.02505 | 0.0 | 0.21 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 1.05 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.01 Other | | 0.6631 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1273464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273464 -8.1838679 -8.1838679 9.7539124 0.18018546 0.75996259 28.321589 -8.1838679 0 1273500 -8.1842844 -8.1842844 -0.54560841 -1.9479192 -1.692471 2.003565 -8.1842844 0 1273600 -8.1843127 -8.1843127 -0.014792716 -0.01119025 -0.090456884 0.057268985 -8.1843127 0 1273700 -8.1843147 -8.1843147 -0.035561933 0.005029629 0.091993311 -0.20370874 -8.1843147 0 1273800 -8.1843148 -8.1843148 -0.031960366 -0.032276399 -0.027660783 -0.035943916 -8.1843148 0 1273900 -8.1843148 -8.1843148 0.026706977 0.024569494 0.035738344 0.019813094 -8.1843148 0 1274000 -8.1843148 -8.1843148 -0.0078551605 -0.0055055295 -0.0069208816 -0.01113907 -8.1843148 0 1274100 -8.1843148 -8.1843148 0.0021540863 0.0034865262 -0.00049402198 0.0034697548 -8.1843148 0 1274200 -8.1843148 -8.1843148 -0.0016829066 -0.0061593722 0.0005504805 0.00056017197 -8.1843148 0 1274258 -8.1843148 -8.1843148 -7.9790896e-05 -0.00031657142 2.4114802e-05 5.3083926e-05 -8.1843148 0 Loop time of 13.5044 on 1 procs for 794 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 = -8.18386785816 -8.18431483377 -8.18431483377 Force two-norm initial, final = 0.0779404 9.65012e-07 Force max component initial, final = 0.0760892 8.50941e-07 Final line search alpha, max atom move = 1 8.50941e-07 Iterations, force evaluations = 794 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.375 | 12.375 | 12.375 | 0.0 | 91.64 Neigh | 0.070698 | 0.070698 | 0.070698 | 0.0 | 0.52 Comm | 0.22389 | 0.22389 | 0.22389 | 0.0 | 1.66 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 0.833 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1274258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274258 -8.1783114 -8.1783114 11.201676 -0.91007161 1.3298678 33.185233 -8.1783114 0 1274300 -8.1788724 -8.1788724 -2.7641379 -5.1716134 -1.0002959 -2.1205044 -8.1788724 0 1274400 -8.1789043 -8.1789043 -0.13816861 -0.17879214 -0.18198664 -0.053727055 -8.1789043 0 1274500 -8.1789051 -8.1789051 0.00273407 0.019845469 0.011200472 -0.02284373 -8.1789051 0 1274600 -8.1789052 -8.1789052 0.030461741 0.031799974 0.021673791 0.037911458 -8.1789052 0 1274700 -8.1789052 -8.1789052 0.019426393 0.016324213 0.02020413 0.021750837 -8.1789052 0 1274800 -8.1789052 -8.1789052 -0.0017136812 -0.0016362354 -0.0014390406 -0.0020657677 -8.1789052 0 1274888 -8.1789052 -8.1789052 -4.5544134e-05 -2.8957906e-05 -3.167928e-05 -7.5995214e-05 -8.1789052 0 Loop time of 10.7656 on 1 procs for 630 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 = -8.17831142561 -8.17890521699 -8.17890521699 Force two-norm initial, final = 0.0913882 2.68517e-07 Force max component initial, final = 0.0891912 2.04237e-07 Final line search alpha, max atom move = 1 2.04237e-07 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 93.28 Neigh | 0.055585 | 0.055585 | 0.055585 | 0.0 | 0.52 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 1.14 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.19 Modify | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.02 Other | | 0.5216 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 21 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 : 1274888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274888 -8.1728731 -8.1728731 11.407601 -1.5737097 1.5944307 34.202083 -8.1728731 0 1274900 -8.1733718 -8.1733718 -1.1387997 -0.35929469 -1.4753156 -1.5817889 -8.1733718 0 1275000 -8.1734846 -8.1734846 -0.51853622 -0.48927924 -0.33077192 -0.73555751 -8.1734846 0 1275100 -8.1734868 -8.1734868 -0.10477186 0.12184225 -0.2519805 -0.18417734 -8.1734868 0 1275200 -8.1734884 -8.1734884 -0.060349792 -0.11782317 -0.0098016966 -0.053424514 -8.1734884 0 1275300 -8.173491 -8.173491 0.033329335 0.10257615 0.11862843 -0.12121658 -8.173491 0 1275400 -8.1734911 -8.1734911 -0.0021981848 0.0078989145 0.0013214651 -0.015814934 -8.1734911 0 1275500 -8.1734911 -8.1734911 -0.0019088007 -0.0019768951 -0.0039551143 0.0002056073 -8.1734911 0 1275595 -8.1734911 -8.1734911 -6.9541823e-07 5.4199142e-07 -1.443207e-06 -1.1850391e-06 -8.1734911 0 Loop time of 11.9867 on 1 procs for 707 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17287310825 -8.17349107468 -8.17349107468 Force two-norm initial, final = 0.0942617 8.49627e-08 Force max component initial, final = 0.0919672 2.53928e-08 Final line search alpha, max atom move = 0.5 1.26964e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 91.53 Neigh | 0.1228 | 0.1228 | 0.1228 | 0.0 | 1.02 Comm | 0.32778 | 0.32778 | 0.32778 | 0.0 | 2.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.01 Other | | 0.5632 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1275595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275595 -8.1679087 -8.1679087 10.731916 -1.9178375 1.6145216 32.499063 -8.1679087 0 1275600 -8.1682124 -8.1682124 -37.335373 -44.114575 -42.012746 -25.878798 -8.1682124 0 1275700 -8.1684608 -8.1684608 -0.012058118 0.066153575 -0.055642022 -0.046685907 -8.1684608 0 1275800 -8.1684616 -8.1684616 -0.13505146 -0.039570063 -0.20961492 -0.15596941 -8.1684616 0 1275900 -8.1684619 -8.1684619 0.051787075 0.067230095 0.020332181 0.067798951 -8.1684619 0 1276000 -8.168462 -8.168462 -0.0019056346 -0.0029314325 0.0074793711 -0.010264842 -8.168462 0 1276100 -8.168462 -8.168462 0.0055512471 0.0036366103 0.0080788481 0.004938283 -8.168462 0 1276200 -8.168462 -8.168462 -0.0072416405 -0.0034712587 -0.0040202105 -0.014233452 -8.168462 0 1276300 -8.168462 -8.168462 9.5011805e-06 7.3653347e-05 9.2926443e-05 -0.00013807625 -8.168462 0 1276400 -8.168462 -8.168462 2.0449266e-05 6.7970958e-05 -3.1020436e-05 2.4397275e-05 -8.168462 0 1276500 -8.168462 -8.168462 1.8648192e-05 5.7287497e-05 -1.2834326e-05 1.1491405e-05 -8.168462 0 1276511 -8.168462 -8.168462 -3.1822393e-05 -1.3111079e-05 1.829308e-05 -0.00010064918 -8.168462 0 Loop time of 15.6201 on 1 procs for 916 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 = -8.16790866735 -8.16846199462 -8.16846199462 Force two-norm initial, final = 0.0896275 2.95589e-07 Force max component initial, final = 0.0874309 2.70764e-07 Final line search alpha, max atom move = 1 2.70764e-07 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.562 | 14.562 | 14.562 | 0.0 | 93.22 Neigh | 0.09334 | 0.09334 | 0.09334 | 0.0 | 0.60 Comm | 0.29474 | 0.29474 | 0.29474 | 0.0 | 1.89 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 0.01 Other | | 0.6678 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1276511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276511 -8.1635752 -8.1635752 9.5591005 -2.0029583 1.4930146 29.187245 -8.1635752 0 1276600 -8.1640173 -8.1640173 -0.28661111 -0.31606939 -0.052838201 -0.49092573 -8.1640173 0 1276700 -8.1640218 -8.1640218 -0.017648548 -0.01142082 -0.031525145 -0.0099996804 -8.1640218 0 1276800 -8.1640219 -8.1640219 0.0081557563 0.013534982 0.0081698071 0.0027624796 -8.1640219 0 1276900 -8.1640219 -8.1640219 -0.00095328879 -0.00016154909 -0.001372079 -0.0013262382 -8.1640219 0 1277000 -8.1640219 -8.1640219 -0.00066672919 -0.00073695388 -0.00068425229 -0.00057898139 -8.1640219 0 1277029 -8.1640219 -8.1640219 -3.2274446e-07 4.3534694e-07 1.299281e-06 -2.7028614e-06 -8.1640219 0 Loop time of 8.91506 on 1 procs for 518 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16357515788 -8.16402189277 -8.16402189277 Force two-norm initial, final = 0.0805393 1.35629e-08 Force max component initial, final = 0.0785592 7.27479e-09 Final line search alpha, max atom move = 1 7.27479e-09 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3082 | 8.3082 | 8.3082 | 0.0 | 93.19 Neigh | 0.057435 | 0.057435 | 0.057435 | 0.0 | 0.64 Comm | 0.14667 | 0.14667 | 0.14667 | 0.0 | 1.65 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.24 Other | | 0.3808 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1277029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277029 -8.1599253 -8.1599253 8.1526503 -1.9034084 1.2991193 25.06224 -8.1599253 0 1277100 -8.1602531 -8.1602531 -0.099265187 -1.5762391 0.48610716 0.79233639 -8.1602531 0 1277200 -8.1602569 -8.1602569 -0.001809393 0.046400786 -0.074469004 0.022640039 -8.1602569 0 1277300 -8.160257 -8.160257 -0.0038605613 0.01746683 -0.0060200921 -0.023028421 -8.160257 0 1277400 -8.160257 -8.160257 -0.034264087 -0.026870338 -0.042906705 -0.033015217 -8.160257 0 1277500 -8.160257 -8.160257 0.0003216634 -0.0017880015 0.0051983914 -0.0024453998 -8.160257 0 1277600 -8.160257 -8.160257 0.0047950458 -4.2673001e-05 0.0090644815 0.005363329 -8.160257 0 1277700 -8.160257 -8.160257 -0.00030678139 -0.00046152823 -0.00053799014 7.9174218e-05 -8.160257 0 1277800 -8.160257 -8.160257 -2.088935e-06 -5.0562723e-06 1.2311268e-05 -1.3521801e-05 -8.160257 0 1277820 -8.160257 -8.160257 -0.00016009135 4.6020073e-06 -0.00022516371 -0.00025971235 -8.160257 0 Loop time of 13.4508 on 1 procs for 791 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 = -8.1599252502 -8.16025703917 -8.16025703917 Force two-norm initial, final = 0.0691894 9.26925e-07 Force max component initial, final = 0.0674867 6.9934e-07 Final line search alpha, max atom move = 1 6.9934e-07 Iterations, force evaluations = 791 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.698 | 12.698 | 12.698 | 0.0 | 94.40 Neigh | 0.092776 | 0.092776 | 0.092776 | 0.0 | 0.69 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 1.25 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.01 Other | | 0.4898 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1277820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277820 -8.1569644 -8.1569644 6.6090918 -1.770006 1.0553039 20.541978 -8.1569644 0 1277900 -8.1571836 -8.1571836 0.0013525277 0.077839518 -0.33397955 0.26019761 -8.1571836 0 1278000 -8.1571864 -8.1571864 0.11340825 0.2611782 0.24422373 -0.16517718 -8.1571864 0 1278100 -8.1571879 -8.1571879 -0.18320964 -0.2511273 -0.21469238 -0.083809245 -8.1571879 0 1278200 -8.1571895 -8.1571895 -0.18409071 -0.14029809 -0.59826563 0.1862916 -8.1571895 0 1278300 -8.15719 -8.15719 -0.025522383 -0.059900524 -0.020951168 0.0042845439 -8.15719 0 1278400 -8.15719 -8.15719 -0.0052469126 -0.0053466992 -0.0097503387 -0.0006436998 -8.15719 0 1278500 -8.15719 -8.15719 -0.00048694228 -0.00068207444 -0.00055573175 -0.00022302063 -8.15719 0 1278529 -8.15719 -8.15719 -1.5277097e-07 9.8669287e-06 1.0782439e-05 -2.1107681e-05 -8.15719 0 Loop time of 12.0466 on 1 procs for 709 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15696437045 -8.15719000723 -8.15719000723 Force two-norm initial, final = 0.0567547 2.72815e-07 Force max component initial, final = 0.0553367 5.98257e-08 Final line search alpha, max atom move = 0.5 2.99128e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.059 | 11.059 | 11.059 | 0.0 | 91.80 Neigh | 0.06975 | 0.06975 | 0.06975 | 0.0 | 0.58 Comm | 0.16792 | 0.16792 | 0.16792 | 0.0 | 1.39 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.18 Other | | 0.7281 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1278529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278529 -8.1546694 -8.1546694 5.1110916 -1.4637062 0.82124686 15.975734 -8.1546694 0 1278600 -8.1548041 -8.1548041 -0.19654497 -0.24270435 -0.63353722 0.28660666 -8.1548041 0 1278700 -8.1548077 -8.1548077 -0.032829278 -0.18607647 -0.054660053 0.14224869 -8.1548077 0 1278800 -8.154808 -8.154808 -0.0070242442 -0.061675749 -0.014049632 0.054652649 -8.154808 0 1278900 -8.1548081 -8.1548081 0.11277226 0.097116311 0.099672174 0.14152831 -8.1548081 0 1279000 -8.1548082 -8.1548082 -0.0062733249 -0.0060273537 -0.0061230005 -0.0066696206 -8.1548082 0 1279100 -8.1548082 -8.1548082 0.0014926589 0.0017873519 0.0016209998 0.0010696251 -8.1548082 0 1279200 -8.1548082 -8.1548082 -0.00025103046 -0.00023994294 -0.00026434519 -0.00024880324 -8.1548082 0 1279240 -8.1548082 -8.1548082 2.5220988e-08 1.607637e-06 3.9192315e-06 -5.4512056e-06 -8.1548082 0 Loop time of 11.8098 on 1 procs for 711 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15466938716 -8.15480815885 -8.15480815885 Force two-norm initial, final = 0.0441622 3.84701e-08 Force max component initial, final = 0.0430503 1.46895e-08 Final line search alpha, max atom move = 0.5 7.34477e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 93.18 Neigh | 0.04938 | 0.04938 | 0.04938 | 0.0 | 0.42 Comm | 0.15941 | 0.15941 | 0.15941 | 0.0 | 1.35 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.017954 | 0.017954 | 0.017954 | 0.0 | 0.15 Other | | 0.5779 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1279240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279240 -8.1530178 -8.1530178 3.698226 -1.0628707 0.60460655 11.552942 -8.1530178 0 1279300 -8.1530904 -8.1530904 -0.71423163 -1.070745 0.15115145 -1.2231014 -8.1530904 0 1279400 -8.1530914 -8.1530914 0.010285175 0.081640344 -0.082283425 0.031498608 -8.1530914 0 1279500 -8.1530914 -8.1530914 0.013903589 -0.0082702954 0.018891762 0.0310893 -8.1530914 0 1279600 -8.1530914 -8.1530914 -4.9688263e-05 -0.00054399506 -0.00014023346 0.00053516373 -8.1530914 0 1279648 -8.1530914 -8.1530914 -0.00032290771 -0.0014333087 0.00093124363 -0.0004666581 -8.1530914 0 Loop time of 6.50189 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 = -8.15301781514 -8.15309142408 -8.15309142408 Force two-norm initial, final = 0.0319369 4.93637e-06 Force max component initial, final = 0.0311403 3.86422e-06 Final line search alpha, max atom move = 1 3.86422e-06 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1232 | 6.1232 | 6.1232 | 0.0 | 94.18 Neigh | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.33 Comm | 0.093247 | 0.093247 | 0.093247 | 0.0 | 1.43 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.01 Other | | 0.2626 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1279648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279648 -8.1519904 -8.1519904 2.3291697 -0.64829156 0.39081935 7.2449813 -8.1519904 0 1279700 -8.1520175 -8.1520175 -0.12223786 0.22432016 -0.44059403 -0.15043972 -8.1520175 0 1279800 -8.152019 -8.152019 -0.15016946 -0.12729342 -0.47072769 0.14751272 -8.152019 0 1279900 -8.1520194 -8.1520194 0.13969521 0.024480406 0.10103767 0.29356756 -8.1520194 0 1280000 -8.1520196 -8.1520196 -0.018684431 -0.10082524 -0.021275253 0.066047195 -8.1520196 0 1280100 -8.1520197 -8.1520197 -0.0043337373 -0.0029700433 -0.0032150646 -0.0068161041 -8.1520197 0 1280200 -8.1520197 -8.1520197 -4.918325e-05 1.4423165e-05 -3.3099065e-05 -0.00012887385 -8.1520197 0 1280261 -8.1520197 -8.1520197 3.4301853e-07 2.101646e-07 -5.194407e-07 1.3383317e-06 -8.1520197 0 Loop time of 9.76536 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 = -8.15199037111 -8.15201968359 -8.15201968359 Force two-norm initial, final = 0.0200228 4.45952e-09 Force max component initial, final = 0.0195323 3.60812e-09 Final line search alpha, max atom move = 1 3.60812e-09 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.348 | 9.348 | 9.348 | 0.0 | 95.73 Neigh | 0.02455 | 0.02455 | 0.02455 | 0.0 | 0.25 Comm | 0.084791 | 0.084791 | 0.084791 | 0.0 | 0.87 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.01 Other | | 0.3065 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1280261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280261 -8.1515688 -8.1515688 0.86040158 -0.39284454 0.13862243 2.8354268 -8.1515688 0 1280300 -8.1515733 -8.1515733 -0.059343164 -0.0060062377 -0.063484855 -0.1085384 -8.1515733 0 1280400 -8.1515736 -8.1515736 -0.00078396821 0.00049959887 -0.0024762372 -0.00037526628 -8.1515736 0 1280500 -8.1515736 -8.1515736 -0.00020874881 0.00018677465 -0.00068766793 -0.00012535316 -8.1515736 0 1280553 -8.1515736 -8.1515736 0.00011063038 -0.00021848919 0.00048875275 6.1627571e-05 -8.1515736 0 Loop time of 4.66946 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1515687913 -8.15157361283 -8.15157361283 Force two-norm initial, final = 0.0078888 1.75864e-06 Force max component initial, final = 0.0076452 1.31789e-06 Final line search alpha, max atom move = 1 1.31789e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4475 | 4.4475 | 4.4475 | 0.0 | 95.25 Neigh | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.03 Comm | 0.0683 | 0.0683 | 0.0683 | 0.0 | 1.46 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.01 Other | | 0.1516 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1280553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280553 -8.151744 -8.151744 -0.41992817 0.026067255 -0.052443964 -1.2334078 -8.151744 0 1280600 -8.1517448 -8.1517448 0.021265279 0.073402005 -0.0037991208 -0.0058070465 -8.1517448 0 1280700 -8.1517448 -8.1517448 3.6695505e-05 -0.00042564574 0.0012207062 -0.0006849739 -8.1517448 0 1280800 -8.1517448 -8.1517448 -1.8982394e-05 -5.7588452e-06 -6.4613903e-06 -4.4726946e-05 -8.1517448 0 1280900 -8.1517448 -8.1517448 -4.6371382e-07 -3.5815197e-07 -5.3813688e-07 -4.9485261e-07 -8.1517448 0 1280907 -8.1517448 -8.1517448 2.2150133e-08 -1.78719e-08 -5.9407428e-07 6.7839658e-07 -8.1517448 0 Loop time of 5.58976 on 1 procs for 354 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 = -8.1517439962 -8.15174479139 -8.15174479139 Force two-norm initial, final = 0.00338472 2.77461e-09 Force max component initial, final = 0.00332582 1.82926e-09 Final line search alpha, max atom move = 0.5 9.14629e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2457 | 5.2457 | 5.2457 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050085 | 0.050085 | 0.050085 | 0.0 | 0.90 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.041587 | 0.041587 | 0.041587 | 0.0 | 0.74 Other | | 0.2523 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1280907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280907 -8.1525215 -8.1525215 -1.6668489 0.4219908 -0.2468761 -5.1756614 -8.1525215 0 1281000 -8.1525364 -8.1525364 -0.053218517 -0.17088117 0.25174105 -0.24051544 -8.1525364 0 1281100 -8.1525369 -8.1525369 -0.0037985447 -0.096785834 0.06170115 0.02368905 -8.1525369 0 1281200 -8.152537 -8.152537 -0.02330915 -0.063936269 -0.0025179534 -0.003473229 -8.152537 0 1281300 -8.152537 -8.152537 -0.00274026 0.0030725108 0.0034653372 -0.014758628 -8.152537 0 1281400 -8.152537 -8.152537 -0.0078052846 -0.0069991524 -0.015439374 -0.00097732709 -8.152537 0 1281500 -8.152537 -8.152537 -0.00024509234 -0.00068680901 0.00020184596 -0.00025031397 -8.152537 0 1281594 -8.152537 -8.152537 -2.0700272e-05 7.8523771e-06 5.1905471e-06 -7.514374e-05 -8.152537 0 Loop time of 10.9177 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1525214541 -8.15253703701 -8.15253703701 Force two-norm initial, final = 0.0142845 2.31298e-07 Force max component initial, final = 0.0139556 2.02616e-07 Final line search alpha, max atom move = 1 2.02616e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.199 | 10.199 | 10.199 | 0.0 | 93.41 Neigh | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Comm | 0.24229 | 0.24229 | 0.24229 | 0.0 | 2.22 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.01 Other | | 0.4739 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1281594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281594 -8.1539166 -8.1539166 -2.9124175 0.7572747 -0.45552803 -9.0389991 -8.1539166 0 1281600 -8.1539491 -8.1539491 -0.97653095 -1.4758981 -0.86273318 -0.59096157 -8.1539491 0 1281700 -8.1539633 -8.1539633 0.24917586 -0.08537914 0.034548952 0.79835777 -8.1539633 0 1281800 -8.153965 -8.153965 -0.098976949 -0.21501884 -0.27994313 0.19803112 -8.153965 0 1281900 -8.1539654 -8.1539654 -0.05570665 -0.13921429 -0.050056875 0.022151219 -8.1539654 0 1282000 -8.1539656 -8.1539656 0.013398066 0.0082089243 0.013214342 0.018770932 -8.1539656 0 1282100 -8.1539656 -8.1539656 0.007751361 -0.0049063264 -0.0028709646 0.031031374 -8.1539656 0 1282200 -8.1539656 -8.1539656 -7.6629204e-06 -2.5069449e-05 -1.2370759e-05 1.4451447e-05 -8.1539656 0 1282285 -8.1539656 -8.1539656 1.8234246e-05 7.518886e-06 2.6189444e-05 2.0994407e-05 -8.1539656 0 Loop time of 11.0347 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15391660471 -8.15396559057 -8.15396559057 Force two-norm initial, final = 0.0249631 9.2812e-08 Force max component initial, final = 0.0243703 7.05994e-08 Final line search alpha, max atom move = 1 7.05994e-08 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 93.06 Neigh | 0.044987 | 0.044987 | 0.044987 | 0.0 | 0.41 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 1.32 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.19 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.5535 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1282285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282285 -8.1559496 -8.1559496 -4.1103199 1.1033748 -0.63530395 -12.79903 -8.1559496 0 1282300 -8.1560339 -8.1560339 0.076230509 0.27057825 -1.0683624 1.0264757 -8.1560339 0 1282400 -8.1560472 -8.1560472 -0.22215937 -0.41585955 -0.28153475 0.03091619 -8.1560472 0 1282500 -8.1560484 -8.1560484 -0.13157757 -0.070089975 -0.18492153 -0.13972122 -8.1560484 0 1282600 -8.1560492 -8.1560492 -0.050698646 -0.072574004 -0.063746304 -0.015775629 -8.1560492 0 1282700 -8.1560502 -8.1560502 0.018462701 0.039300283 0.032475607 -0.016387786 -8.1560502 0 1282800 -8.1560502 -8.1560502 -0.00077152277 0.010090626 0.0046612446 -0.017066439 -8.1560502 0 1282900 -8.1560502 -8.1560502 -0.0011005669 -0.00086651616 0.0001374702 -0.0025726546 -8.1560502 0 1283000 -8.1560502 -8.1560502 0.00022491242 0.00032791199 0.00013995126 0.00020687401 -8.1560502 0 1283100 -8.1560502 -8.1560502 -0.00025343736 -0.00011122355 -0.00044531569 -0.00020377285 -8.1560502 0 1283180 -8.1560502 -8.1560502 5.3028345e-06 -8.9722928e-06 2.8025944e-05 -3.1451479e-06 -8.1560502 0 Loop time of 14.2637 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15594964882 -8.1560501967 -8.1560501967 Force two-norm initial, final = 0.0353574 9.61414e-08 Force max component initial, final = 0.0345021 7.55329e-08 Final line search alpha, max atom move = 1 7.55329e-08 Iterations, force evaluations = 895 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.398 | 13.398 | 13.398 | 0.0 | 93.93 Neigh | 0.0069442 | 0.0069442 | 0.0069442 | 0.0 | 0.05 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 0.96 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.01 Other | | 0.7196 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1283180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283180 -8.1586421 -8.1586421 -5.2900393 1.3927673 -0.81108382 -16.451801 -8.1586421 0 1283200 -8.1587883 -8.1587883 0.13275926 -0.25618832 0.085551782 0.56891433 -8.1587883 0 1283300 -8.1588115 -8.1588115 -0.13613101 -0.15920055 -0.14817141 -0.10102107 -8.1588115 0 1283400 -8.1588117 -8.1588117 0.049933623 0.078428083 0.0087717551 0.06260103 -8.1588117 0 1283500 -8.1588118 -8.1588118 -0.018282839 -0.012805241 -0.0063389448 -0.03570433 -8.1588118 0 1283600 -8.1588118 -8.1588118 -0.025104109 -0.029168027 -0.025912828 -0.020231471 -8.1588118 0 1283700 -8.1588118 -8.1588118 -0.0023701874 -0.01534074 -0.012593719 0.020823897 -8.1588118 0 1283800 -8.1588118 -8.1588118 0.010727923 0.014427307 0.0074509392 0.010305524 -8.1588118 0 1283900 -8.1588118 -8.1588118 -0.0012727721 -0.0012160512 -0.0017214519 -0.00088081323 -8.1588118 0 1283996 -8.1588118 -8.1588118 -3.8046245e-05 3.8254221e-05 -4.7432176e-05 -0.00010496078 -8.1588118 0 Loop time of 12.9102 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15864206538 -8.15881183242 -8.15881183242 Force two-norm initial, final = 0.0454448 3.74379e-07 Force max component initial, final = 0.0443384 2.82875e-07 Final line search alpha, max atom move = 1 2.82875e-07 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.18 | 12.18 | 12.18 | 0.0 | 94.34 Neigh | 0.027284 | 0.027284 | 0.027284 | 0.0 | 0.21 Comm | 0.23124 | 0.23124 | 0.23124 | 0.0 | 1.79 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.17 Other | | 0.4492 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1283996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283996 -8.1620101 -8.1620101 -6.4659467 1.5444823 -0.98851234 -19.95381 -8.1620101 0 1284000 -8.1621212 -8.1621212 1.5406626 7.4192668 18.165073 -20.962352 -8.1621212 0 1284100 -8.1622563 -8.1622563 0.68940993 0.93909227 1.0399813 0.089156252 -8.1622563 0 1284200 -8.1622624 -8.1622624 -0.07157449 -0.26457835 0.26556866 -0.21571377 -8.1622624 0 1284300 -8.1622638 -8.1622638 -0.090885824 -0.2975367 -0.11458986 0.13946909 -8.1622638 0 1284400 -8.162265 -8.162265 0.068199642 0.047775225 0.099031812 0.057791888 -8.162265 0 1284500 -8.1622651 -8.1622651 -0.032882685 -0.023461968 -0.04845576 -0.026730327 -8.1622651 0 1284600 -8.1622651 -8.1622651 0.011998867 0.0055551099 0.015162496 0.015278995 -8.1622651 0 1284700 -8.1622651 -8.1622651 0.0015613744 0.031849752 -0.045249419 0.01808379 -8.1622651 0 1284800 -8.1622651 -8.1622651 -5.3075473e-05 -0.0008559668 -0.00090251248 0.0015992529 -8.1622651 0 1284900 -8.1622651 -8.1622651 -0.00032648987 -1.2776583e-05 9.9232773e-05 -0.0010659258 -8.1622651 0 1284986 -8.1622651 -8.1622651 -2.0914879e-05 -3.80858e-05 -4.0317055e-05 1.5658219e-05 -8.1622651 0 Loop time of 15.7536 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 = -8.16201009069 -8.16226509 -8.16226509 Force two-norm initial, final = 0.0550906 1.73396e-07 Force max component initial, final = 0.0537603 1.08588e-07 Final line search alpha, max atom move = 1 1.08588e-07 Iterations, force evaluations = 990 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.603 | 14.603 | 14.603 | 0.0 | 92.70 Neigh | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.73 Comm | 0.25476 | 0.25476 | 0.25476 | 0.0 | 1.62 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.01 Other | | 0.7778 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1284986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284986 -8.1660504 -8.1660504 -7.5647008 1.6131383 -1.1420927 -23.165148 -8.1660504 0 1285000 -8.1663319 -8.1663319 -0.78434618 0.62401013 0.21226462 -3.1893133 -8.1663319 0 1285100 -8.1663943 -8.1663943 0.28144259 1.0833077 -0.31392154 0.074941562 -8.1663943 0 1285200 -8.1663981 -8.1663981 -0.051461632 0.23479469 -0.24116874 -0.14801085 -8.1663981 0 1285300 -8.1664001 -8.1664001 -0.065410266 -0.10384803 -0.080489745 -0.011893027 -8.1664001 0 1285400 -8.1664012 -8.1664012 -0.0060362811 0.019862974 -0.031893896 -0.0060779206 -8.1664012 0 1285500 -8.1664012 -8.1664012 -0.00070880705 0.015948967 -5.7925997e-05 -0.018017463 -8.1664012 0 1285600 -8.1664013 -8.1664013 0.00012619545 0.0038922068 -0.00054530644 -0.002968314 -8.1664013 0 1285693 -8.1664013 -8.1664013 1.0501177e-05 7.9082909e-06 7.7668407e-06 1.58284e-05 -8.1664013 0 Loop time of 11.3403 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1660504029 -8.16640125394 -8.16640125394 Force two-norm initial, final = 0.0639242 8.89975e-07 Force max component initial, final = 0.0623896 2.30251e-07 Final line search alpha, max atom move = 0.5 1.15125e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.337 | 10.337 | 10.337 | 0.0 | 91.15 Neigh | 0.12564 | 0.12564 | 0.12564 | 0.0 | 1.11 Comm | 0.25672 | 0.25672 | 0.25672 | 0.0 | 2.26 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.042321 | 0.042321 | 0.042321 | 0.0 | 0.37 Other | | 0.5784 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285693 -8.1707213 -8.1707213 -8.4994952 1.6011119 -1.2455636 -25.854034 -8.1707213 0 1285700 -8.171017 -8.171017 -0.93457307 -1.0969661 -1.071649 -0.6351041 -8.171017 0 1285800 -8.1711653 -8.1711653 0.072461384 1.0006337 -0.50974962 -0.27349996 -8.1711653 0 1285900 -8.1711671 -8.1711671 0.0026369983 0.023956415 -0.026056942 0.010011522 -8.1711671 0 1286000 -8.1711672 -8.1711672 -0.0059700721 0.030677365 -0.10092045 0.052332871 -8.1711672 0 1286100 -8.1711672 -8.1711672 0.010262659 0.0094545677 0.010921526 0.010411882 -8.1711672 0 1286200 -8.1711672 -8.1711672 0.00081849059 0.00107799 0.00042363703 0.00095384478 -8.1711672 0 1286300 -8.1711672 -8.1711672 0.00098482114 0.0005323451 0.001319975 0.0011021433 -8.1711672 0 1286400 -8.1711672 -8.1711672 -7.6886396e-05 -8.0738196e-05 -7.4277346e-05 -7.5643645e-05 -8.1711672 0 1286409 -8.1711672 -8.1711672 6.3180162e-08 1.8080098e-06 -1.3174217e-06 -3.010476e-07 -8.1711672 0 Loop time of 11.4194 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17072127542 -8.17116719532 -8.17116719532 Force two-norm initial, final = 0.0713102 6.22848e-08 Force max component initial, final = 0.069602 1.14702e-08 Final line search alpha, max atom move = 0.5 5.73511e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.79 | 10.79 | 10.79 | 0.0 | 94.49 Neigh | 0.05309 | 0.05309 | 0.05309 | 0.0 | 0.46 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 1.10 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.19 Other | | 0.4281 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1286409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286409 -8.1759012 -8.1759012 -9.2205517 1.3990619 -1.3185997 -27.742117 -8.1759012 0 1286500 -8.1764208 -8.1764208 -0.026370391 0.012263814 -0.11200394 0.020628948 -8.1764208 0 1286600 -8.1764223 -8.1764223 -0.096885645 -0.076912057 -0.023059983 -0.1906849 -8.1764223 0 1286700 -8.1764226 -8.1764226 -0.020519172 0.01682384 -0.065273578 -0.013107778 -8.1764226 0 1286800 -8.1764227 -8.1764227 0.00038965906 3.6965975e-05 0.005045795 -0.0039137838 -8.1764227 0 1286900 -8.1764227 -8.1764227 0.00014246614 0.0003147797 -0.00091003719 0.0010226559 -8.1764227 0 1287000 -8.1764227 -8.1764227 -0.00046823113 -0.00040081693 9.0775152e-05 -0.0010946516 -8.1764227 0 1287100 -8.1764227 -8.1764227 0.00031540377 0.00021040446 0.00030782803 0.00042797882 -8.1764227 0 1287115 -8.1764227 -8.1764227 -5.5690616e-09 -1.2360159e-07 2.1204082e-07 -1.0514642e-07 -8.1764227 0 Loop time of 11.269 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17590122036 -8.17642268601 -8.17642268601 Force two-norm initial, final = 0.0764667 5.47329e-08 Force max component initial, final = 0.0746502 1.15597e-08 Final line search alpha, max atom move = 0.5 5.77985e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 92.08 Neigh | 0.028193 | 0.028193 | 0.028193 | 0.0 | 0.25 Comm | 0.23137 | 0.23137 | 0.23137 | 0.0 | 2.05 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.6308 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1287115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287115 -8.1813338 -8.1813338 -9.4188556 1.0178885 -1.217584 -28.056871 -8.1813338 0 1287200 -8.1818636 -8.1818636 -0.34590758 -0.42801636 -0.18263446 -0.42707191 -8.1818636 0 1287300 -8.181874 -8.181874 -0.031822246 -0.082687309 -0.084895594 0.072116166 -8.181874 0 1287400 -8.1818741 -8.1818741 -0.001426721 0.022039166 -0.046752143 0.020432814 -8.1818741 0 1287500 -8.1818742 -8.1818742 0.0061564388 -0.001175852 0.01200406 0.0076411083 -8.1818742 0 1287600 -8.1818742 -8.1818742 -0.0024189743 -0.0032683255 -0.00012875996 -0.0038598375 -8.1818742 0 1287700 -8.1818742 -8.1818742 0.00019169253 0.00034229916 0.00010455009 0.00012822833 -8.1818742 0 1287800 -8.1818742 -8.1818742 -3.3258529e-05 5.7383225e-06 -0.00011463779 9.1238779e-06 -8.1818742 0 1287822 -8.1818742 -8.1818742 -8.5588416e-08 1.8839e-07 -4.1724926e-07 -2.7905979e-08 -8.1818742 0 Loop time of 11.2819 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18133383239 -8.18187421379 -8.18187421379 Force two-norm initial, final = 0.0772825 1.89788e-08 Force max component initial, final = 0.07546 3.56838e-09 Final line search alpha, max atom move = 0.5 1.78419e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 94.59 Neigh | 0.087729 | 0.087729 | 0.087729 | 0.0 | 0.78 Comm | 0.085039 | 0.085039 | 0.085039 | 0.0 | 0.75 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.04245 | 0.04245 | 0.04245 | 0.0 | 0.38 Other | | 0.3946 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 1287822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287822 -8.1865384 -8.1865384 -8.8804219 0.29826978 -0.92367054 -26.015865 -8.1865384 0 1287900 -8.1869983 -8.1869983 -0.042613011 -0.13577442 0.00024211725 0.0076932685 -8.1869983 0 1288000 -8.1870052 -8.1870052 -0.086602842 -0.33694906 0.23312832 -0.15598779 -8.1870052 0 1288100 -8.1870054 -8.1870054 -0.042786619 0.0033882963 -0.080996507 -0.050751647 -8.1870054 0 1288200 -8.1870054 -8.1870054 0.016294308 0.0061937953 0.020741309 0.021947818 -8.1870054 0 1288300 -8.1870054 -8.1870054 0.0016421976 0.0015666458 0.00080724043 0.0025527065 -8.1870054 0 1288346 -8.1870054 -8.1870054 1.3576388e-06 0.00017070001 0.00011797789 -0.00028460498 -8.1870054 0 Loop time of 8.37432 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18653842303 -8.18700543601 -8.18700543601 Force two-norm initial, final = 0.0716084 1.60847e-06 Force max component initial, final = 0.0699368 7.65143e-07 Final line search alpha, max atom move = 1 7.65143e-07 Iterations, force evaluations = 524 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6072 | 7.6072 | 7.6072 | 0.0 | 90.84 Neigh | 0.035627 | 0.035627 | 0.035627 | 0.0 | 0.43 Comm | 0.18024 | 0.18024 | 0.18024 | 0.0 | 2.15 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.26 Other | | 0.5296 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1288346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288346 -8.1907858 -8.1907858 -7.1418629 -0.53056301 -0.2797034 -20.615322 -8.1907858 0 1288400 -8.191055 -8.191055 -1.4748977 -1.5219108 -2.3566921 -0.54609014 -8.191055 0 1288500 -8.1910767 -8.1910767 0.034270206 0.07055901 0.046388635 -0.014137026 -8.1910767 0 1288600 -8.1910768 -8.1910768 0.0017286234 0.0020504167 0.00053915735 0.0025962961 -8.1910768 0 1288696 -8.1910768 -8.1910768 1.6558393e-05 -0.00021912196 0.00012645083 0.00014234631 -8.1910768 0 Loop time of 5.63372 on 1 procs for 350 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 = -8.19078580031 -8.19107675438 -8.19107675438 Force two-norm initial, final = 0.0567397 1.36572e-06 Force max component initial, final = 0.0553949 5.88546e-07 Final line search alpha, max atom move = 1 5.88546e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2559 | 5.2559 | 5.2559 | 0.0 | 93.29 Neigh | 0.048419 | 0.048419 | 0.048419 | 0.0 | 0.86 Comm | 0.091564 | 0.091564 | 0.091564 | 0.0 | 1.63 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.01 Other | | 0.2369 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 17 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 : 1288696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288696 -8.1932216 -8.1932216 -4.0319107 -1.3932924 0.74333788 -11.445778 -8.1932216 0 1288700 -8.1932683 -8.1932683 -7.3041969 1.8185512 -7.625506 -16.105636 -8.1932683 0 1288800 -8.1933088 -8.1933088 -0.068973206 -0.08418206 0.31887664 -0.4416142 -8.1933088 0 1288900 -8.1933091 -8.1933091 -0.01134121 0.079504857 -0.095585033 -0.017943454 -8.1933091 0 1289000 -8.1933091 -8.1933091 -0.0005246682 -0.0032215693 0.0017966447 -0.00014907999 -8.1933091 0 1289100 -8.1933091 -8.1933091 -0.0019215404 -0.0010325597 0.00028374037 -0.0050158018 -8.1933091 0 1289200 -8.1933091 -8.1933091 -0.00063683035 -0.00035744225 0.00014461839 -0.0016976672 -8.1933091 0 1289300 -8.1933091 -8.1933091 -0.00037763016 -6.6567237e-05 2.366452e-05 -0.0010899878 -8.1933091 0 1289400 -8.1933091 -8.1933091 -1.9399466e-05 -0.0021379471 0.0022634873 -0.00018373858 -8.1933091 0 1289416 -8.1933091 -8.1933091 1.4462539e-05 -8.1186137e-05 -0.00031555682 0.00044013057 -8.1933091 0 Loop time of 11.4627 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19322163748 -8.19330912452 -8.19330912452 Force two-norm initial, final = 0.0317827 1.77463e-06 Force max component initial, final = 0.0307455 1.18232e-06 Final line search alpha, max atom move = 1 1.18232e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 91.10 Neigh | 0.025911 | 0.025911 | 0.025911 | 0.0 | 0.23 Comm | 0.26874 | 0.26874 | 0.26874 | 0.0 | 2.34 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.7242 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1289416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289416 -8.1932509 -8.1932509 0.070967851 -2.1908579 1.9751371 0.42862433 -8.1932509 0 1289500 -8.1932514 -8.1932514 0.0017363581 0.0026286107 -7.0096458e-05 0.0026505599 -8.1932514 0 1289600 -8.1932514 -8.1932514 -7.9332835e-05 0.00014562586 -0.00033209547 -5.1528895e-05 -8.1932514 0 1289700 -8.1932514 -8.1932514 1.915509e-07 -6.3180823e-07 -2.0983874e-07 1.4162997e-06 -8.1932514 0 1289771 -8.1932514 -8.1932514 -1.2590758e-09 -2.832761e-09 8.737006e-10 -1.8181671e-09 -8.1932514 0 Loop time of 5.66298 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19325091458 -8.19325136718 -8.19325136718 Force two-norm initial, final = 0.00800835 1.60419e-10 Force max component initial, final = 0.00588402 2.89909e-11 Final line search alpha, max atom move = 0.5 1.44955e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3796 | 5.3796 | 5.3796 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091082 | 0.091082 | 0.091082 | 0.0 | 1.61 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.021217 | 0.021217 | 0.021217 | 0.0 | 0.37 Other | | 0.171 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1289771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289771 -8.1909753 -8.1909753 4.1317425 -2.8896651 3.0886381 12.196254 -8.1909753 0 1289800 -8.1910571 -8.1910571 -0.18788179 -0.15041161 -0.32233892 -0.090894839 -8.1910571 0 1289900 -8.1910622 -8.1910622 -0.3452018 -0.48179227 -0.074969746 -0.4788434 -8.1910622 0 1290000 -8.1910639 -8.1910639 -0.145587 -0.10241608 -0.21191926 -0.12242567 -8.1910639 0 1290100 -8.1910648 -8.1910648 -0.09333372 -0.050452972 -0.15458521 -0.07496298 -8.1910648 0 1290200 -8.191066 -8.191066 -0.00037065718 0.0014416834 -6.2493974e-05 -0.0024911609 -8.191066 0 1290300 -8.191066 -8.191066 -0.00042668077 -0.00062907346 -0.00036624866 -0.0002847202 -8.191066 0 1290400 -8.191066 -8.191066 6.3537461e-06 -3.2400352e-06 -1.5625842e-05 3.7927115e-05 -8.191066 0 1290407 -8.191066 -8.191066 5.7900396e-05 4.9468302e-05 1.1769151e-05 0.00011246374 -8.191066 0 Loop time of 10.1084 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19097525143 -8.19106598359 -8.19106598359 Force two-norm initial, final = 0.035427 3.57114e-07 Force max component initial, final = 0.0327558 3.02032e-07 Final line search alpha, max atom move = 1 3.02032e-07 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5307 | 9.5307 | 9.5307 | 0.0 | 94.28 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 0.26 Comm | 0.17551 | 0.17551 | 0.17551 | 0.0 | 1.74 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.22 Other | | 0.3543 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1290407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290407 -8.187159 -8.187159 7.1436154 -3.383459 3.7806284 21.033677 -8.187159 0 1290500 -8.1874077 -8.1874077 0.32920222 0.20387697 0.08754647 0.69618321 -8.1874077 0 1290600 -8.1874118 -8.1874118 -0.12037601 0.2394465 -0.26422246 -0.33635208 -8.1874118 0 1290700 -8.1874132 -8.1874132 0.19465619 -0.008582293 0.11075612 0.48179473 -8.1874132 0 1290800 -8.1874157 -8.1874157 -0.015327649 0.22090099 -0.12000135 -0.14688259 -8.1874157 0 1290900 -8.1874158 -8.1874158 0.0049307091 -0.00094845605 0.017452173 -0.00171159 -8.1874158 0 1291000 -8.1874158 -8.1874158 -0.00033083005 0.00055248439 0.0010109891 -0.0025559637 -8.1874158 0 1291100 -8.1874158 -8.1874158 -0.0021065968 -0.00096151337 -0.0029239931 -0.002434284 -8.1874158 0 1291200 -8.1874158 -8.1874158 -0.0011402972 -0.0019382523 -0.00093354857 -0.00054909087 -8.1874158 0 1291300 -8.1874158 -8.1874158 0.00066147431 0.00087746552 0.00088471759 0.00022223982 -8.1874158 0 1291400 -8.1874158 -8.1874158 -8.4670088e-05 -7.7115507e-05 -0.00019764101 2.0746249e-05 -8.1874158 0 1291402 -8.1874158 -8.1874158 0.00014616305 0.00011568287 0.00039036325 -6.7556986e-05 -8.1874158 0 Loop time of 15.8091 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 = -8.18715901088 -8.1874158198 -8.1874158198 Force two-norm initial, final = 0.0594563 1.12039e-06 Force max component initial, final = 0.0565002 1.04879e-06 Final line search alpha, max atom move = 1 1.04879e-06 Iterations, force evaluations = 995 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 93.54 Neigh | 0.026951 | 0.026951 | 0.026951 | 0.0 | 0.17 Comm | 0.24616 | 0.24616 | 0.24616 | 0.0 | 1.56 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022505 | 0.022505 | 0.022505 | 0.0 | 0.14 Other | | 0.7252 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1291402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291402 -8.1827027 -8.1827027 8.7643942 -3.462154 3.9764386 25.778898 -8.1827027 0 1291500 -8.1830672 -8.1830672 -0.11909299 -0.16165138 -0.039553133 -0.15607446 -8.1830672 0 1291600 -8.1830747 -8.1830747 0.09024514 0.077253747 0.067852115 0.12562956 -8.1830747 0 1291700 -8.1830748 -8.1830748 -0.0090385612 -0.0091574672 -0.073753799 0.055795583 -8.1830748 0 1291800 -8.1830749 -8.1830749 -0.0019090684 0.0055015505 -0.019076281 0.0078475252 -8.1830749 0 1291900 -8.1830749 -8.1830749 -4.0538777e-05 0.00016982045 -0.00018787568 -0.00010356109 -8.1830749 0 1291921 -8.1830749 -8.1830749 5.6228796e-06 -4.0456822e-05 -3.5399184e-06 6.086538e-05 -8.1830749 0 Loop time of 8.30884 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18270273368 -8.18307486807 -8.18307486807 Force two-norm initial, final = 0.0723192 3.08221e-07 Force max component initial, final = 0.0692668 1.63532e-07 Final line search alpha, max atom move = 1 1.63532e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8477 | 7.8477 | 7.8477 | 0.0 | 94.45 Neigh | 0.054092 | 0.054092 | 0.054092 | 0.0 | 0.65 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 1.67 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.26 Other | | 0.2466 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1291921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291921 -8.1860815 -8.1860815 -5.7275134 -1.1215891 0.48403796 -16.544989 -8.1860815 0 1292000 -8.1862516 -8.1862516 -0.044381923 -0.9318927 0.028341046 0.77040588 -8.1862516 0 1292100 -8.1862603 -8.1862603 0.20303884 0.25999447 -0.00031914283 0.3494412 -8.1862603 0 1292200 -8.1862617 -8.1862617 -0.014886813 -0.26234807 0.090246374 0.12744126 -8.1862617 0 1292300 -8.1862626 -8.1862626 -0.027564904 0.054276612 -0.1359561 -0.0010152216 -8.1862626 0 1292400 -8.1862626 -8.1862626 -0.001609935 -0.002430274 -0.0020005144 -0.00039901653 -8.1862626 0 1292500 -8.1862626 -8.1862626 -0.00015862902 -0.00026010194 -0.00047576948 0.00025998436 -8.1862626 0 1292600 -8.1862626 -8.1862626 -0.00058770571 -0.0005102613 -0.00080996203 -0.00044289381 -8.1862626 0 Loop time of 10.788 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 = -8.18608149269 -8.18626263012 -8.18626263012 Force two-norm initial, final = 0.0456366 3.15826e-06 Force max component initial, final = 0.0444719 2.17645e-06 Final line search alpha, max atom move = 1 2.17645e-06 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8797 | 9.8797 | 9.8797 | 0.0 | 91.58 Neigh | 0.10192 | 0.10192 | 0.10192 | 0.0 | 0.94 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 1.86 Output | 0.020551 | 0.020551 | 0.020551 | 0.0 | 0.19 Modify | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.20 Other | | 0.5639 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 Neighbor list builds = 13 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 : 1292600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292600 -8.1816664 -8.1816664 8.6086678 -3.8367553 4.4189835 25.243775 -8.1816664 0 1292700 -8.1820217 -8.1820217 -0.099975186 -0.062532026 -0.09976868 -0.13762485 -8.1820217 0 1292800 -8.1820219 -8.1820219 -0.01253949 -0.0057397804 -0.021845733 -0.010032957 -8.1820219 0 1292900 -8.1820219 -8.1820219 -0.00083651059 -0.0024065372 0.0013500135 -0.0014530081 -8.1820219 0 1293000 -8.1820219 -8.1820219 0.002345007 0.0014534092 0.0019655288 0.0036160831 -8.1820219 0 1293100 -8.1820219 -8.1820219 -2.6179363e-05 -7.3120846e-05 -0.00012889125 0.00012347401 -8.1820219 0 1293110 -8.1820219 -8.1820219 7.1271407e-05 0.00010375315 8.4121354e-05 2.5939712e-05 -8.1820219 0 Loop time of 8.18092 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18166639361 -8.18202189027 -8.18202189027 Force two-norm initial, final = 0.0711997 3.97496e-07 Force max component initial, final = 0.0678353 2.78944e-07 Final line search alpha, max atom move = 1 2.78944e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7257 | 7.7257 | 7.7257 | 0.0 | 94.44 Neigh | 0.067604 | 0.067604 | 0.067604 | 0.0 | 0.83 Comm | 0.076652 | 0.076652 | 0.076652 | 0.0 | 0.94 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.26 Other | | 0.2894 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1293110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293110 -8.1776615 -8.1776615 8.2851975 -3.4799659 3.9345689 24.400989 -8.1776615 0 1293200 -8.1779878 -8.1779878 0.022150449 0.022851126 0.041302968 0.0022972521 -8.1779878 0 1293300 -8.1779899 -8.1779899 0.0098687697 0.018643889 0.0084836201 0.0024787997 -8.1779899 0 1293400 -8.1779899 -8.1779899 0.0026955761 0.011388069 0.0012726274 -0.0045739682 -8.1779899 0 1293493 -8.1779899 -8.1779899 2.3404992e-05 0.00010455398 3.2631721e-06 -3.7602178e-05 -8.1779899 0 Loop time of 6.13542 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17766154028 -8.17798989196 -8.17798989196 Force two-norm initial, final = 0.0685819 3.5316e-07 Force max component initial, final = 0.0655942 2.81189e-07 Final line search alpha, max atom move = 1 2.81189e-07 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8834 | 5.8834 | 5.8834 | 0.0 | 95.89 Neigh | 0.029843 | 0.029843 | 0.029843 | 0.0 | 0.49 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 0.58 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.01 Other | | 0.1858 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 1293493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293493 -8.1741818 -8.1741818 7.2987428 -3.0247714 3.2879181 21.633082 -8.1741818 0 1293500 -8.1743543 -8.1743543 0.39758681 -1.1933805 0.90836469 1.4777762 -8.1743543 0 1293600 -8.174438 -8.174438 -0.13921897 -0.25816646 -0.22716779 0.067677341 -8.174438 0 1293700 -8.1744406 -8.1744406 -0.0040420669 -0.014961404 0.0040456634 -0.0012104606 -8.1744406 0 1293800 -8.1744407 -8.1744407 -0.0027776419 -0.003645208 -0.0028129251 -0.0018747926 -8.1744407 0 1293900 -8.1744407 -8.1744407 0.00083835379 0.00086103554 0.00050846044 0.0011455654 -8.1744407 0 1293965 -8.1744407 -8.1744407 -0.00011708179 -0.0001901222 -0.0001396168 -2.1506365e-05 -8.1744407 0 Loop time of 7.56435 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17418177515 -8.17444065262 -8.17444065262 Force two-norm initial, final = 0.0607021 7.00387e-07 Force max component initial, final = 0.0581744 5.11469e-07 Final line search alpha, max atom move = 1 5.11469e-07 Iterations, force evaluations = 472 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0487 | 7.0487 | 7.0487 | 0.0 | 93.18 Neigh | 0.047602 | 0.047602 | 0.047602 | 0.0 | 0.63 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 1.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.3262 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 1293965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293965 -8.1713326 -8.1713326 5.9621214 -2.5274794 2.5665434 17.8473 -8.1713326 0 1294000 -8.1715011 -8.1715011 -0.092969049 -0.58810665 -0.12096675 0.43016626 -8.1715011 0 1294100 -8.1715109 -8.1715109 0.036464839 0.035698738 0.020007882 0.053687897 -8.1715109 0 1294200 -8.1715109 -8.1715109 0.00022358622 0.0015379374 0.001793106 -0.0026602848 -8.1715109 0 1294300 -8.1715109 -8.1715109 -3.2963915e-05 2.9065535e-06 -3.2324429e-05 -6.9473869e-05 -8.1715109 0 1294400 -8.1715109 -8.1715109 2.5935567e-07 1.2144444e-06 1.027989e-06 -1.4643664e-06 -8.1715109 0 1294500 -8.1715109 -8.1715109 -4.0155657e-07 -1.8234759e-07 -7.6524032e-07 -2.5708181e-07 -8.1715109 0 1294600 -8.1715109 -8.1715109 1.3402662e-09 1.7025089e-09 3.8652024e-09 -1.5469128e-09 -8.1715109 0 1294700 -8.1715109 -8.1715109 3.906398e-10 1.8816872e-10 2.3743009e-10 7.4632058e-10 -8.1715109 0 1294701 -8.1715109 -8.1715109 7.5324191e-12 -3.775309e-11 5.1170471e-11 9.1798761e-12 -8.1715109 0 Loop time of 11.7116 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17133259779 -8.17151094667 -8.17151094667 Force two-norm initial, final = 0.0500426 2.26562e-13 Force max component initial, final = 0.0480096 1.37683e-13 Final line search alpha, max atom move = 1 1.37683e-13 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.098 | 11.098 | 11.098 | 0.0 | 94.76 Neigh | 0.044967 | 0.044967 | 0.044967 | 0.0 | 0.38 Comm | 0.19087 | 0.19087 | 0.19087 | 0.0 | 1.63 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.01 Other | | 0.376 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1294701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294701 -8.1691557 -8.1691557 4.5653378 -1.9394884 1.9042718 13.73123 -8.1691557 0 1294800 -8.1692604 -8.1692604 -0.032290327 -0.11440034 0.085977715 -0.068448355 -8.1692604 0 1294900 -8.1692617 -8.1692617 -0.017411013 -0.051229326 -0.043651177 0.042647464 -8.1692617 0 1295000 -8.1692621 -8.1692621 -0.05211732 -0.12278148 -0.0017692602 -0.031801215 -8.1692621 0 1295100 -8.1692624 -8.1692624 0.0066589366 0.021194662 0.0057431191 -0.0069609712 -8.1692624 0 1295200 -8.1692624 -8.1692624 -0.0063817945 -0.016537228 -0.014168053 0.011559897 -8.1692624 0 1295300 -8.1692624 -8.1692624 0.0032322597 8.3800693e-05 0.012634247 -0.0030212684 -8.1692624 0 1295400 -8.1692624 -8.1692624 -0.0055564665 0.0041741458 -0.013503655 -0.0073398902 -8.1692624 0 1295500 -8.1692624 -8.1692624 7.4258046e-05 3.6940347e-06 0.00032845229 -0.00010937218 -8.1692624 0 1295537 -8.1692624 -8.1692624 -4.0042154e-05 -4.4463534e-05 -0.00011802038 4.2357451e-05 -8.1692624 0 Loop time of 13.3507 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16915567871 -8.16926239315 -8.16926239315 Force two-norm initial, final = 0.0384731 4.49681e-07 Force max component initial, final = 0.0369475 3.17627e-07 Final line search alpha, max atom move = 1 3.17627e-07 Iterations, force evaluations = 836 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.295 | 12.295 | 12.295 | 0.0 | 92.09 Neigh | 0.065336 | 0.065336 | 0.065336 | 0.0 | 0.49 Comm | 0.22787 | 0.22787 | 0.22787 | 0.0 | 1.71 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.058897 | 0.058897 | 0.058897 | 0.0 | 0.44 Other | | 0.703 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1295537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295537 -8.1676631 -8.1676631 3.1147231 -1.3546067 1.2632146 9.4355614 -8.1676631 0 1295600 -8.1677126 -8.1677126 0.017666303 0.22288856 -0.27092972 0.10104007 -8.1677126 0 1295700 -8.1677142 -8.1677142 -0.094535898 -0.12355663 -0.066894335 -0.09315673 -8.1677142 0 1295800 -8.1677143 -8.1677143 0.00069968582 0.0082452926 0.0082493269 -0.014395562 -8.1677143 0 1295900 -8.1677143 -8.1677143 0.014848961 0.034057545 -0.0016627735 0.012152111 -8.1677143 0 1296000 -8.1677143 -8.1677143 0.0013993962 0.0020108208 0.00039893936 0.0017884283 -8.1677143 0 1296100 -8.1677143 -8.1677143 0.00040370241 0.00011721481 0.00063646906 0.00045742338 -8.1677143 0 1296196 -8.1677143 -8.1677143 8.2715654e-05 0.00024476722 -2.3337113e-05 2.6716854e-05 -8.1677143 0 Loop time of 10.4595 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 = -8.16766314557 -8.16771428453 -8.16771428453 Force two-norm initial, final = 0.0264299 7.18282e-07 Force max component initial, final = 0.0253944 6.58867e-07 Final line search alpha, max atom move = 1 6.58867e-07 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7151 | 9.7151 | 9.7151 | 0.0 | 92.88 Neigh | 0.0053394 | 0.0053394 | 0.0053394 | 0.0 | 0.05 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 1.13 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.01 Other | | 0.6193 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 1296196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296196 -8.1668557 -8.1668557 1.6926313 -0.73457633 0.67876613 5.1337041 -8.1668557 0 1296200 -8.1668578 -8.1668578 -2.2011621 -3.9801714 -4.3338103 1.7104955 -8.1668578 0 1296300 -8.1668703 -8.1668703 -0.069314933 -0.10326433 -0.07187382 -0.032806644 -8.1668703 0 1296400 -8.1668708 -8.1668708 -0.080148349 -0.13803679 -0.069535793 -0.032872464 -8.1668708 0 1296500 -8.166871 -8.166871 -0.042607589 -0.039755169 -0.05964405 -0.028423548 -8.166871 0 1296600 -8.1668711 -8.1668711 0.00068426918 0.0081290489 0.0042486564 -0.010324898 -8.1668711 0 1296700 -8.1668711 -8.1668711 -0.0010411257 0.00025692707 -0.00051148056 -0.0028688235 -8.1668711 0 1296800 -8.1668711 -8.1668711 -0.0014122135 -0.0014264528 -0.0010160017 -0.001794186 -8.1668711 0 1296900 -8.1668711 -8.1668711 1.1098845e-05 0.0011314836 -0.0010618004 -3.6386638e-05 -8.1668711 0 1296907 -8.1668711 -8.1668711 4.3433571e-07 1.6670988e-05 1.7233873e-05 -3.2601855e-05 -8.1668711 0 Loop time of 11.2539 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16685568365 -8.16687111124 -8.16687111124 Force two-norm initial, final = 0.0143776 3.44225e-07 Force max component initial, final = 0.0138187 9.60437e-08 Final line search alpha, max atom move = 0.5 4.80219e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 96.64 Neigh | 0.023142 | 0.023142 | 0.023142 | 0.0 | 0.21 Comm | 0.046316 | 0.046316 | 0.046316 | 0.0 | 0.41 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.01 Other | | 0.3066 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1296907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296907 -8.1667321 -8.1667321 0.29503292 -0.12810022 0.11999306 0.89320594 -8.1667321 0 1297000 -8.1667325 -8.1667325 0.00088559042 0.0060886271 0.034903725 -0.038335581 -8.1667325 0 1297100 -8.1667325 -8.1667325 -0.0026852003 -0.0073788926 -0.015599781 0.014923073 -8.1667325 0 1297200 -8.1667325 -8.1667325 0.00070198608 0.0041888602 0.0045467408 -0.0066296428 -8.1667325 0 1297300 -8.1667325 -8.1667325 -0.00045693178 -0.00064136762 -0.00025446672 -0.000474961 -8.1667325 0 1297400 -8.1667325 -8.1667325 0.00016576891 0.00023161516 0.00021078958 5.490198e-05 -8.1667325 0 1297489 -8.1667325 -8.1667325 5.4594358e-06 2.1932976e-05 -4.3546306e-06 -1.200038e-06 -8.1667325 0 Loop time of 9.24353 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16673205149 -8.16673254511 -8.16673254511 Force two-norm initial, final = 0.00250548 6.25857e-08 Force max component initial, final = 0.0024045 5.90442e-08 Final line search alpha, max atom move = 1 5.90442e-08 Iterations, force evaluations = 582 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.667 | 8.667 | 8.667 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 1.51 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.01 Other | | 0.4359 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1297489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297489 -8.1672912 -8.1672912 -1.1135543 0.40205483 -0.4207944 -3.3219235 -8.1672912 0 1297500 -8.1672962 -8.1672962 1.1876064 1.4088102 0.68730251 1.4667066 -8.1672962 0 1297600 -8.1672976 -8.1672976 0.043240704 0.05493257 0.043175274 0.031614267 -8.1672976 0 1297700 -8.1672976 -8.1672976 0.01071738 0.0084048531 0.0068950233 0.016852263 -8.1672976 0 1297800 -8.1672976 -8.1672976 0.0024850245 0.0043158649 -0.00091605567 0.0040552642 -8.1672976 0 1297900 -8.1672976 -8.1672976 0.00041037935 0.00035373086 0.00071715322 0.00016025396 -8.1672976 0 1298000 -8.1672976 -8.1672976 5.7231895e-06 -9.3769766e-06 -4.2520784e-06 3.0798624e-05 -8.1672976 0 1298100 -8.1672976 -8.1672976 -7.7568797e-08 -5.2475315e-08 -1.2824433e-07 -5.1986744e-08 -8.1672976 0 1298110 -8.1672976 -8.1672976 -1.4827453e-07 -1.0343325e-07 -2.1982146e-07 -1.2156889e-07 -8.1672976 0 Loop time of 9.85196 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 = -8.16729116433 -8.16729756459 -8.16729756459 Force two-norm initial, final = 0.00925958 7.33341e-10 Force max component initial, final = 0.0089427 5.91734e-10 Final line search alpha, max atom move = 1 5.91734e-10 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2365 | 9.2365 | 9.2365 | 0.0 | 93.75 Neigh | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Comm | 0.19777 | 0.19777 | 0.19777 | 0.0 | 2.01 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.01 Other | | 0.4148 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1298110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298110 -8.1685308 -8.1685308 -2.4665349 0.92498376 -0.9499719 -7.3746164 -8.1685308 0 1298200 -8.1685633 -8.1685633 -0.042463792 0.022584853 0.020924732 -0.17090096 -8.1685633 0 1298300 -8.1685634 -8.1685634 0.046645398 0.026168454 0.070589951 0.043177789 -8.1685634 0 1298400 -8.1685634 -8.1685634 -3.4696997e-05 0.00042014149 -0.0031938094 0.002669577 -8.1685634 0 1298500 -8.1685634 -8.1685634 0.0025222014 0.0088120479 0.0096294469 -0.010874891 -8.1685634 0 1298600 -8.1685634 -8.1685634 0.0013331324 0.0013081788 0.0014280424 0.0012631762 -8.1685634 0 1298700 -8.1685634 -8.1685634 0.00011296892 -0.00014410214 -9.2020259e-05 0.00057502916 -8.1685634 0 1298800 -8.1685634 -8.1685634 -7.8713552e-06 -1.2624477e-05 -1.1891905e-05 9.0231672e-07 -8.1685634 0 1298816 -8.1685634 -8.1685634 -9.4171348e-10 3.808688e-08 -4.042352e-08 -4.8850071e-10 -8.1685634 0 Loop time of 11.2169 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16853084813 -8.16856339841 -8.16856339841 Force two-norm initial, final = 0.0205801 5.76837e-09 Force max component initial, final = 0.0198515 1.42742e-09 Final line search alpha, max atom move = 0.5 7.13712e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 93.40 Neigh | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.22 Comm | 0.087778 | 0.087778 | 0.087778 | 0.0 | 0.78 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.20 Other | | 0.6054 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1298816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298816 -8.1704521 -8.1704521 -3.744102 1.4615984 -1.4844601 -11.209444 -8.1704521 0 1298900 -8.1705292 -8.1705292 0.050680118 0.046838959 0.022941124 0.082260271 -8.1705292 0 1299000 -8.1705293 -8.1705293 0.0099013583 0.0032708244 -0.001037859 0.02747111 -8.1705293 0 1299100 -8.1705293 -8.1705293 0.0017955705 0.0012545672 0.0037834542 0.00034869021 -8.1705293 0 1299171 -8.1705293 -8.1705293 -9.0560188e-07 -1.2219638e-06 -5.6301139e-07 -9.3183049e-07 -8.1705293 0 Loop time of 5.66364 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17045214982 -8.17052928242 -8.17052928242 Force two-norm initial, final = 0.0313211 8.72962e-08 Force max component initial, final = 0.0301706 2.2633e-08 Final line search alpha, max atom move = 0.5 1.13165e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5105 | 5.5105 | 5.5105 | 0.0 | 97.30 Neigh | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.39 Comm | 0.013432 | 0.013432 | 0.013432 | 0.0 | 0.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.01 Other | | 0.117 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1299171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299171 -8.1730482 -8.1730482 -5.0033066 1.9016422 -2.0773614 -14.8342 -8.1730482 0 1299200 -8.1731744 -8.1731744 2.5915807 3.8501232 1.7576894 2.1669295 -8.1731744 0 1299300 -8.1731857 -8.1731857 0.076952218 0.22462844 -0.017468285 0.023696494 -8.1731857 0 1299400 -8.1731858 -8.1731858 0.040444435 0.0042376405 0.054547424 0.062548242 -8.1731858 0 1299500 -8.173186 -8.173186 0.051207272 0.048517971 0.086593938 0.018509907 -8.173186 0 1299600 -8.1731861 -8.1731861 -0.037210168 -0.017397797 -0.016771632 -0.077461074 -8.1731861 0 1299700 -8.1731861 -8.1731861 0.0010724742 0.0016522308 0.0010852616 0.00047993017 -8.1731861 0 1299800 -8.1731861 -8.1731861 -0.00015122571 -0.0015376375 0.00038541757 0.00069854275 -8.1731861 0 1299806 -8.1731861 -8.1731861 0.00032602053 0.00056539487 0.00030741157 0.00010525516 -8.1731861 0 Loop time of 10.1714 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17304816077 -8.17318611158 -8.17318611158 Force two-norm initial, final = 0.0414809 1.79677e-06 Force max component initial, final = 0.0399191 1.52104e-06 Final line search alpha, max atom move = 1 1.52104e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4367 | 9.4367 | 9.4367 | 0.0 | 92.78 Neigh | 0.046316 | 0.046316 | 0.046316 | 0.0 | 0.46 Comm | 0.224 | 0.224 | 0.224 | 0.0 | 2.20 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.01 Other | | 0.4628 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1299806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299806 -8.1762875 -8.1762875 -6.0871805 2.3706159 -2.6311735 -18.000984 -8.1762875 0 1299900 -8.1764944 -8.1764944 -0.0209266 -0.034280472 -0.042836752 0.014337424 -8.1764944 0 1300000 -8.1764951 -8.1764951 -0.05838139 -0.087501529 -0.01795078 -0.069691862 -8.1764951 0 1300100 -8.1764951 -8.1764951 -0.062586913 -0.028883463 -0.099107401 -0.059769877 -8.1764951 0 1300200 -8.1764951 -8.1764951 0.012293479 0.0043642892 0.020169698 0.01234645 -8.1764951 0 1300300 -8.1764952 -8.1764952 0.01479797 0.015256433 0.013556604 0.015580874 -8.1764952 0 1300400 -8.1764952 -8.1764952 0.00012191761 -0.0017163133 0.0020168339 6.523226e-05 -8.1764952 0 1300500 -8.1764952 -8.1764952 -0.00038744932 -0.00041080119 -0.00019685329 -0.00055469348 -8.1764952 0 1300600 -8.1764952 -8.1764952 -4.3453861e-07 2.3393453e-07 -5.8073123e-06 4.2697619e-06 -8.1764952 0 1300687 -8.1764952 -8.1764952 -1.820722e-06 -3.0283693e-06 -2.1683698e-06 -2.6542692e-07 -8.1764952 0 Loop time of 14.0114 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17628746729 -8.1764951511 -8.1764951511 Force two-norm initial, final = 0.050404 1.00536e-08 Force max component initial, final = 0.0484286 8.14431e-09 Final line search alpha, max atom move = 1 8.14431e-09 Iterations, force evaluations = 881 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.873 | 12.873 | 12.873 | 0.0 | 91.87 Neigh | 0.032804 | 0.032804 | 0.032804 | 0.0 | 0.23 Comm | 0.37233 | 0.37233 | 0.37233 | 0.0 | 2.66 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 0.01 Other | | 0.7316 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1300687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300687 -8.1800815 -8.1800815 -6.9437094 2.7999623 -3.1525781 -20.478513 -8.1800815 0 1300700 -8.1803049 -8.1803049 0.05175105 -1.416447 0.13811711 1.433583 -8.1803049 0 1300800 -8.1803558 -8.1803558 0.10177955 0.045026993 0.063795026 0.19651663 -8.1803558 0 1300900 -8.180356 -8.180356 0.038676643 0.027753909 0.036485056 0.051790965 -8.180356 0 1301000 -8.180356 -8.180356 0.01272797 0.031573735 -0.013607581 0.020217757 -8.180356 0 1301100 -8.180356 -8.180356 -0.00016709929 -0.00019504254 -0.00032292568 1.6670351e-05 -8.180356 0 1301200 -8.180356 -8.180356 5.2821914e-05 4.7962504e-05 0.00010010946 1.0393783e-05 -8.180356 0 1301300 -8.180356 -8.180356 -1.3163387e-05 -1.1164477e-05 -2.1048716e-05 -7.2769691e-06 -8.180356 0 1301334 -8.180356 -8.180356 -2.115144e-06 -2.9344337e-06 -1.7334056e-06 -1.6775927e-06 -8.180356 0 Loop time of 10.3057 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 = -8.18008145599 -8.18035599163 -8.18035599163 Force two-norm initial, final = 0.057445 1.02366e-08 Force max component initial, final = 0.0550769 7.88874e-09 Final line search alpha, max atom move = 1 7.88874e-09 Iterations, force evaluations = 647 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6608 | 9.6608 | 9.6608 | 0.0 | 93.74 Neigh | 0.077307 | 0.077307 | 0.077307 | 0.0 | 0.75 Comm | 0.045074 | 0.045074 | 0.045074 | 0.0 | 0.44 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.21 Other | | 0.5005 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 24 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 : 1301334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301334 -8.184244 -8.184244 -7.4164509 3.1598876 -3.5927786 -21.816462 -8.184244 0 1301400 -8.1845513 -8.1845513 -2.6331268 -3.2756052 -1.1175238 -3.5062514 -8.1845513 0 1301500 -8.1845596 -8.1845596 -0.12674932 -0.097128797 -0.30150991 0.018390728 -8.1845596 0 1301600 -8.1845602 -8.1845602 -0.075893393 -0.16082571 0.14891471 -0.21576918 -8.1845602 0 1301700 -8.1845612 -8.1845612 0.16488574 0.18380101 0.066291727 0.24456448 -8.1845612 0 1301800 -8.1845614 -8.1845614 -0.0049252928 -0.013109364 -0.0050153816 0.003348867 -8.1845614 0 1301900 -8.1845614 -8.1845614 -0.0050640382 -0.0038738297 -0.0051875805 -0.0061307045 -8.1845614 0 1302000 -8.1845614 -8.1845614 -0.00011534755 1.1864951e-05 0.00019635552 -0.00055426313 -8.1845614 0 1302067 -8.1845614 -8.1845614 4.4204533e-05 -4.2916559e-05 0.00014669297 2.883719e-05 -8.1845614 0 Loop time of 11.6538 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1842439953 -8.18456143569 -8.18456143569 Force two-norm initial, final = 0.0613656 4.65426e-07 Force max component initial, final = 0.058655 3.94279e-07 Final line search alpha, max atom move = 0.5 1.97139e-07 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 95.82 Neigh | 0.08285 | 0.08285 | 0.08285 | 0.0 | 0.71 Comm | 0.084455 | 0.084455 | 0.084455 | 0.0 | 0.72 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.01 Other | | 0.3176 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1302067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302067 -8.1884239 -8.1884239 -7.2868105 3.3742969 -3.9094843 -21.325244 -8.1884239 0 1302100 -8.188713 -8.188713 0.14626915 0.067640178 0.02589225 0.34527501 -8.188713 0 1302200 -8.1887235 -8.1887235 -0.26027759 -0.12808872 -0.14929552 -0.50344854 -8.1887235 0 1302300 -8.1887256 -8.1887256 -0.15589702 -0.060000949 -0.16753109 -0.24015901 -8.1887256 0 1302400 -8.1887282 -8.1887282 -0.19082395 -0.33667027 0.078110025 -0.31391161 -8.1887282 0 1302500 -8.1887315 -8.1887315 -0.0056934838 -0.0022123265 -0.015343436 0.00047531091 -8.1887315 0 1302600 -8.1887315 -8.1887315 -0.0029909644 -0.0026053572 -0.002635042 -0.0037324939 -8.1887315 0 1302700 -8.1887315 -8.1887315 -4.2699079e-05 4.3762211e-06 -0.00039945086 0.0002669774 -8.1887315 0 1302800 -8.1887315 -8.1887315 0.0002895363 9.2657812e-05 0.00040386257 0.00037208852 -8.1887315 0 1302818 -8.1887315 -8.1887315 1.6599772e-06 1.2356222e-05 -1.7216534e-05 9.8402441e-06 -8.1887315 0 Loop time of 11.9318 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18842392467 -8.18873152149 -8.18873152149 Force two-norm initial, final = 0.0602805 1.49478e-07 Force max component initial, final = 0.0573136 4.62592e-08 Final line search alpha, max atom move = 0.5 2.31296e-08 Iterations, force evaluations = 751 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.242 | 11.242 | 11.242 | 0.0 | 94.22 Neigh | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.91 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 1.40 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.01 Other | | 0.4124 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1302818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302818 -8.1920473 -8.1920473 -6.1424473 3.5818083 -3.9705286 -18.038622 -8.1920473 0 1302900 -8.192253 -8.192253 -0.48867882 -0.27055453 -0.70545113 -0.4900308 -8.192253 0 1303000 -8.1922607 -8.1922607 -0.40334616 -0.55865345 -0.18330003 -0.468085 -8.1922607 0 1303100 -8.1922638 -8.1922638 -0.26483209 -0.74612669 -0.060362327 0.011992753 -8.1922638 0 1303200 -8.1922679 -8.1922679 0.060914222 -0.066487089 0.013808219 0.23542154 -8.1922679 0 1303300 -8.1922685 -8.1922685 -0.0015550034 0.0054369393 -0.042188722 0.032086773 -8.1922685 0 1303400 -8.1922687 -8.1922687 0.0011574072 -0.01547972 0.012311365 0.0066405767 -8.1922687 0 1303500 -8.1922687 -8.1922687 -0.00037262767 -0.0069397191 0.0081381597 -0.0023163236 -8.1922687 0 1303600 -8.1922687 -8.1922687 -0.00041212184 -0.00051737736 -0.00040987315 -0.00030911502 -8.1922687 0 1303682 -8.1922687 -8.1922687 -6.4245771e-06 -1.2013935e-05 -4.8229132e-06 -2.4368834e-06 -8.1922687 0 Loop time of 13.7556 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 = -8.19204727284 -8.19226871451 -8.19226871451 Force two-norm initial, final = 0.0516677 3.65024e-08 Force max component initial, final = 0.0484638 3.22629e-08 Final line search alpha, max atom move = 1 3.22629e-08 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 92.52 Neigh | 0.066392 | 0.066392 | 0.066392 | 0.0 | 0.48 Comm | 0.25223 | 0.25223 | 0.25223 | 0.0 | 1.83 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.01 Other | | 0.7075 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1303682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303682 -8.1943233 -8.1943233 -3.7440965 3.5608588 -3.6702242 -11.122924 -8.1943233 0 1303700 -8.1943974 -8.1943974 -0.14818522 -0.18572589 -0.066612356 -0.1922174 -8.1943974 0 1303800 -8.1944073 -8.1944073 -0.062971108 -0.11149264 -0.1475064 0.070085715 -8.1944073 0 1303900 -8.1944074 -8.1944074 -0.0044225328 -0.0079469586 -0.0038464584 -0.0014741815 -8.1944074 0 1304000 -8.1944074 -8.1944074 -0.0014195237 -0.0016387878 -4.887639e-05 -0.002570907 -8.1944074 0 1304043 -8.1944074 -8.1944074 7.7059721e-06 8.0161527e-06 6.904808e-06 8.1969556e-06 -8.1944074 0 Loop time of 5.77681 on 1 procs for 361 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 = -8.19432334389 -8.19440737358 -8.19440737358 Force two-norm initial, final = 0.033549 1.67515e-07 Force max component initial, final = 0.0298753 4.58762e-08 Final line search alpha, max atom move = 0.5 2.29381e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3707 | 5.3707 | 5.3707 | 0.0 | 92.97 Neigh | 0.0040753 | 0.0040753 | 0.0040753 | 0.0 | 0.07 Comm | 0.087176 | 0.087176 | 0.087176 | 0.0 | 1.51 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.01 Other | | 0.314 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1304043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304043 -8.194456 -8.194456 -0.048625117 3.2396301 -2.9148512 -0.47065425 -8.194456 0 1304100 -8.1944569 -8.1944569 -0.011310341 0.011841568 0.013573593 -0.059346183 -8.1944569 0 1304200 -8.1944569 -8.1944569 0.0029569743 0.0097497667 0.0078784697 -0.0087573134 -8.1944569 0 1304300 -8.194457 -8.194457 0.0039030621 0.0049203804 0.0047009374 0.0020878685 -8.194457 0 1304400 -8.194457 -8.194457 -8.0004175e-06 -5.4252947e-05 2.1404387e-05 8.8473077e-06 -8.194457 0 1304412 -8.194457 -8.194457 0.00021094883 0.00019534998 0.00019210209 0.00024539443 -8.194457 0 Loop time of 5.86931 on 1 procs for 369 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19445602294 -8.19445695138 -8.19445695138 Force two-norm initial, final = 0.0117749 1.31612e-06 Force max component initial, final = 0.00869997 6.59008e-07 Final line search alpha, max atom move = 1 6.59008e-07 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5191 | 5.5191 | 5.5191 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.132 | 0.132 | 0.132 | 0.0 | 2.25 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.01 Other | | 0.2172 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1304412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304412 -8.1920947 -8.1920947 4.4153736 2.6609792 -1.7655556 12.350697 -8.1920947 0 1304500 -8.1921828 -8.1921828 -0.09600522 -0.20747409 0.51487904 -0.59542061 -8.1921828 0 1304600 -8.1921862 -8.1921862 0.15186688 0.39465741 -0.075714758 0.136658 -8.1921862 0 1304700 -8.1921867 -8.1921867 -0.084960776 -0.15463085 -0.13706695 0.036815464 -8.1921867 0 1304800 -8.1921868 -8.1921868 -0.025182484 -0.026321016 -0.029235656 -0.01999078 -8.1921868 0 1304900 -8.1921868 -8.1921868 0.014333563 0.044092798 0.019968432 -0.02106054 -8.1921868 0 1305000 -8.1921869 -8.1921869 0.0002498411 0.00079778698 -0.0010490496 0.0010007859 -8.1921869 0 1305036 -8.1921869 -8.1921869 -0.00011071356 -1.9890651e-05 -0.00036390386 5.1653817e-05 -8.1921869 0 Loop time of 10.0094 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 = -8.1920946673 -8.19218685156 -8.19218685156 Force two-norm initial, final = 0.0350469 1.08788e-06 Force max component initial, final = 0.0331675 9.77472e-07 Final line search alpha, max atom move = 1 9.77472e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4743 | 9.4743 | 9.4743 | 0.0 | 94.65 Neigh | 0.047394 | 0.047394 | 0.047394 | 0.0 | 0.47 Comm | 0.16272 | 0.16272 | 0.16272 | 0.0 | 1.63 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.3234 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1305036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305036 -8.1876613 -8.1876613 8.435907 1.7302395 -0.55989388 24.137375 -8.1876613 0 1305100 -8.1879823 -8.1879823 -0.3303277 -4.0095947 0.058057628 2.960554 -8.1879823 0 1305200 -8.1879941 -8.1879941 0.2945659 0.070631292 0.57351127 0.23955513 -8.1879941 0 1305300 -8.1879943 -8.1879943 -0.089640614 -0.091085009 -0.15065927 -0.027177563 -8.1879943 0 1305400 -8.1879944 -8.1879944 0.035209763 0.072422067 0.0043469094 0.028860312 -8.1879944 0 1305500 -8.1879944 -8.1879944 0.00089174102 0.00026843643 0.0014016492 0.0010051374 -8.1879944 0 1305538 -8.1879944 -8.1879944 0.00069233489 0.00012508221 0.0012300122 0.00072191028 -8.1879944 0 Loop time of 8.00359 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 = -8.18766128063 -8.18799443075 -8.18799443075 Force two-norm initial, final = 0.0665872 4.22477e-06 Force max component initial, final = 0.0648318 3.30485e-06 Final line search alpha, max atom move = 1 3.30485e-06 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5116 | 7.5116 | 7.5116 | 0.0 | 93.85 Neigh | 0.044615 | 0.044615 | 0.044615 | 0.0 | 0.56 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 1.67 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.01 Other | | 0.3127 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1305538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305538 -8.1820879 -8.1820879 11.038909 0.59845381 0.36112299 32.157149 -8.1820879 0 1305600 -8.1826427 -8.1826427 0.093000953 0.21448487 0.09690129 -0.032383301 -8.1826427 0 1305700 -8.182653 -8.182653 -0.13210454 -0.14167874 -0.37072118 0.1160863 -8.182653 0 1305800 -8.1826532 -8.1826532 0.042420241 0.015064473 0.068475128 0.043721122 -8.1826532 0 1305900 -8.1826533 -8.1826533 -0.025321555 -0.033803206 -0.010040974 -0.032120487 -8.1826533 0 1306000 -8.1826533 -8.1826533 -0.0022741983 0.001247654 -0.0064157734 -0.0016544756 -8.1826533 0 1306100 -8.1826533 -8.1826533 0.0018234185 0.0036961012 -0.0012653333 0.0030394877 -8.1826533 0 1306200 -8.1826533 -8.1826533 0.0001902922 5.250508e-05 0.00034164287 0.00017672864 -8.1826533 0 1306300 -8.1826533 -8.1826533 -4.1898782e-05 5.5000881e-06 9.2024382e-06 -0.00014039887 -8.1826533 0 1306393 -8.1826533 -8.1826533 3.1077062e-06 3.8044575e-06 3.7647383e-06 1.7539228e-06 -8.1826533 0 Loop time of 13.6321 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 = -8.18208788129 -8.18265326 -8.18265326 Force two-norm initial, final = 0.0884809 1.87283e-08 Force max component initial, final = 0.0864016 1.02278e-08 Final line search alpha, max atom move = 1 1.02278e-08 Iterations, force evaluations = 855 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 95.24 Neigh | 0.075933 | 0.075933 | 0.075933 | 0.0 | 0.56 Comm | 0.18309 | 0.18309 | 0.18309 | 0.0 | 1.34 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.01 Other | | 0.3876 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1306393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306393 -8.1762543 -8.1762543 12.003695 -0.57762101 0.95105393 35.637652 -8.1762543 0 1306400 -8.17671 -8.17671 0.74217321 -0.78367784 -0.22417541 3.2343729 -8.17671 0 1306500 -8.1769274 -8.1769274 0.070458423 -0.68767683 0.3473269 0.55172521 -8.1769274 0 1306600 -8.176929 -8.176929 0.16828314 0.11717222 0.21698664 0.17069058 -8.176929 0 1306700 -8.176929 -8.176929 0.013174636 0.012332087 0.016430538 0.010761283 -8.176929 0 1306800 -8.176929 -8.176929 -0.0031689737 -0.0022332488 -0.0035351896 -0.0037384829 -8.176929 0 1306900 -8.176929 -8.176929 -0.00024074183 0.00034388978 -0.00022157746 -0.00084453782 -8.176929 0 1307000 -8.176929 -8.176929 1.8056776e-05 4.8667412e-05 4.036959e-05 -3.4866674e-05 -8.176929 0 1307100 -8.176929 -8.176929 -2.0809824e-05 -1.071331e-05 -4.1729168e-05 -9.9869954e-06 -8.176929 0 1307200 -8.176929 -8.176929 4.6461514e-06 5.7479973e-06 4.6419592e-06 3.5484976e-06 -8.176929 0 1307300 -8.176929 -8.176929 -2.8258628e-07 -3.1258893e-07 -1.1985981e-07 -4.153101e-07 -8.176929 0 1307400 -8.176929 -8.176929 3.543468e-08 -8.0695991e-09 5.3409392e-08 6.0964248e-08 -8.176929 0 1307491 -8.176929 -8.176929 -8.8042434e-08 -7.2686043e-08 -6.442082e-08 -1.2702044e-07 -8.176929 0 Loop time of 17.4871 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17625434294 -8.176929012 -8.176929012 Force two-norm initial, final = 0.0980718 4.30734e-10 Force max component initial, final = 0.0957961 3.41416e-10 Final line search alpha, max atom move = 1 3.41416e-10 Iterations, force evaluations = 1098 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.39 | 16.39 | 16.39 | 0.0 | 93.73 Neigh | 0.071753 | 0.071753 | 0.071753 | 0.0 | 0.41 Comm | 0.2655 | 0.2655 | 0.2655 | 0.0 | 1.52 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.043187 | 0.043187 | 0.043187 | 0.0 | 0.25 Other | | 0.7162 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1307491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307491 -8.1707122 -8.1707122 11.823045 -1.3211418 1.2200145 35.570262 -8.1707122 0 1307500 -8.1711647 -8.1711647 7.3378253 12.705829 9.1880916 0.11955527 -8.1711647 0 1307600 -8.1713689 -8.1713689 -0.48689915 -0.43061127 -0.14592091 -0.88416527 -8.1713689 0 1307700 -8.1713722 -8.1713722 0.088565288 -0.17627943 0.19444762 0.24752768 -8.1713722 0 1307800 -8.1713731 -8.1713731 -0.19124169 -0.35097323 -0.10084325 -0.1219086 -8.1713731 0 1307900 -8.1713736 -8.1713736 0.0082543502 -0.013437412 0.064158309 -0.025957846 -8.1713736 0 1308000 -8.1713736 -8.1713736 0.0083880437 0.048148249 -0.020938356 -0.0020457621 -8.1713736 0 1308100 -8.1713736 -8.1713736 0.0025501871 0.0015221937 0.00069773051 0.0054306371 -8.1713736 0 1308200 -8.1713736 -8.1713736 9.5996494e-05 -0.00059029585 0.0003206754 0.00055760994 -8.1713736 0 1308228 -8.1713736 -8.1713736 2.1145645e-06 -3.0114241e-05 -9.5692572e-06 4.6027192e-05 -8.1713736 0 Loop time of 11.8637 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17071224404 -8.17137357731 -8.17137357731 Force two-norm initial, final = 0.097947 2.85951e-07 Force max component initial, final = 0.0956631 1.2378e-07 Final line search alpha, max atom move = 0.5 6.18902e-08 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 93.61 Neigh | 0.1314 | 0.1314 | 0.1314 | 0.0 | 1.11 Comm | 0.24893 | 0.24893 | 0.24893 | 0.0 | 2.10 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.01 Other | | 0.376 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1308228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308228 -8.1657346 -8.1657346 10.904846 -1.7200458 1.2691879 33.165396 -8.1657346 0 1308300 -8.1663015 -8.1663015 -0.41934902 -0.6523777 -0.5391189 -0.066550453 -8.1663015 0 1308400 -8.1663064 -8.1663064 0.022428554 0.019585193 -0.0015427162 0.049243185 -8.1663064 0 1308500 -8.1663065 -8.1663065 0.017821601 0.060063385 0.017524278 -0.024122859 -8.1663065 0 1308600 -8.1663066 -8.1663066 -0.00084722484 0.00058370224 -0.001572489 -0.0015528878 -8.1663066 0 1308700 -8.1663066 -8.1663066 0.0020595712 0.0018754488 0.0044804316 -0.00017716677 -8.1663066 0 1308752 -8.1663066 -8.1663066 -0.00031968436 -0.0003569186 -0.00028976813 -0.00031236635 -8.1663066 0 Loop time of 8.38575 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 = -8.16573457016 -8.16630656743 -8.16630656743 Force two-norm initial, final = 0.0913838 1.57044e-06 Force max component initial, final = 0.0892415 9.60956e-07 Final line search alpha, max atom move = 1 9.60956e-07 Iterations, force evaluations = 524 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6312 | 7.6312 | 7.6312 | 0.0 | 91.00 Neigh | 0.10862 | 0.10862 | 0.10862 | 0.0 | 1.30 Comm | 0.21182 | 0.21182 | 0.21182 | 0.0 | 2.53 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.01 Other | | 0.4328 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 1308752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308752 -8.1614306 -8.1614306 9.5961529 -1.8463971 1.191231 29.443625 -8.1614306 0 1308800 -8.1618595 -8.1618595 0.080432019 0.10941214 0.099743775 0.032140143 -8.1618595 0 1308900 -8.161882 -8.161882 -0.16334162 -0.26434071 -0.026947831 -0.19873633 -8.161882 0 1309000 -8.1618824 -8.1618824 -0.12121071 -0.052937704 -0.2075632 -0.10313124 -8.1618824 0 1309100 -8.1618828 -8.1618828 -0.049992478 -0.07311529 -0.019511494 -0.057350651 -8.1618828 0 1309200 -8.1618829 -8.1618829 -0.036334583 -0.023727406 -0.047511156 -0.037765186 -8.1618829 0 1309300 -8.1618829 -8.1618829 0.00086107771 0.00029494622 0.00094935824 0.0013389287 -8.1618829 0 1309389 -8.1618829 -8.1618829 -0.00050412707 -0.00031739403 -0.0006446557 -0.0005503315 -8.1618829 0 Loop time of 10.1105 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.161430648 -8.1618829394 -8.1618829394 Force two-norm initial, final = 0.0811772 2.58759e-06 Force max component initial, final = 0.0792663 1.73621e-06 Final line search alpha, max atom move = 1 1.73621e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5315 | 9.5315 | 9.5315 | 0.0 | 94.27 Neigh | 0.087956 | 0.087956 | 0.087956 | 0.0 | 0.87 Comm | 0.14237 | 0.14237 | 0.14237 | 0.0 | 1.41 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.3471 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1309389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309389 -8.1578272 -8.1578272 8.1298699 -1.7631701 1.0494893 25.103291 -8.1578272 0 1309400 -8.1580914 -8.1580914 0.52738679 2.471887 -2.6695124 1.7797858 -8.1580914 0 1309500 -8.1581574 -8.1581574 -0.19481411 -0.49041711 -1.1506963 1.0566711 -8.1581574 0 1309600 -8.1581588 -8.1581588 -0.14220098 -0.13946466 -0.13897568 -0.14816262 -8.1581588 0 1309700 -8.1581588 -8.1581588 -0.008822701 -0.0025497415 0.00044179599 -0.024360158 -8.1581588 0 1309800 -8.1581589 -8.1581589 0.009861827 0.019601581 0.0049350465 0.0050488536 -8.1581589 0 1309838 -8.1581589 -8.1581589 -0.00032405138 -0.00055919801 -0.00011803386 -0.00029492226 -8.1581589 0 Loop time of 7.15404 on 1 procs for 449 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 = -8.15782718253 -8.1581588522 -8.1581588522 Force two-norm initial, final = 0.0692437 2.59106e-06 Force max component initial, final = 0.0676123 1.50679e-06 Final line search alpha, max atom move = 1 1.50679e-06 Iterations, force evaluations = 449 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3014 | 6.3014 | 6.3014 | 0.0 | 88.08 Neigh | 0.028499 | 0.028499 | 0.028499 | 0.0 | 0.40 Comm | 0.17662 | 0.17662 | 0.17662 | 0.0 | 2.47 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.01 Other | | 0.6464 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1309838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309838 -8.1549147 -8.1549147 6.573786 -1.6342923 0.8610889 20.494561 -8.1549147 0 1309900 -8.1551341 -8.1551341 -0.11713714 0.03543259 -0.14016699 -0.24667702 -8.1551341 0 1310000 -8.1551371 -8.1551371 -0.082228476 -0.16020139 -0.14736 0.060875964 -8.1551371 0 1310100 -8.155138 -8.155138 0.0025773494 -0.050661725 0.050406676 0.0079870975 -8.155138 0 1310200 -8.1551384 -8.1551384 -0.040856427 0.21104523 -0.10689706 -0.22671745 -8.1551384 0 1310300 -8.1551386 -8.1551386 0.0014152308 0.0018868261 0.0004724187 0.0018864476 -8.1551386 0 1310400 -8.1551386 -8.1551386 -0.00031028252 -0.00089924226 -0.00029899651 0.00026739122 -8.1551386 0 1310423 -8.1551386 -8.1551386 -0.0002061583 -0.00015559467 -0.00026624858 -0.00019663165 -8.1551386 0 Loop time of 9.33809 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15491465644 -8.15513857088 -8.15513857088 Force two-norm initial, final = 0.0565704 9.91265e-07 Force max component initial, final = 0.0552214 7.17608e-07 Final line search alpha, max atom move = 1 7.17608e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8461 | 8.8461 | 8.8461 | 0.0 | 94.73 Neigh | 0.02728 | 0.02728 | 0.02728 | 0.0 | 0.29 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 1.51 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.01 Other | | 0.3226 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1310423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310423 -8.1526642 -8.1526642 5.0489171 -1.3887836 0.66732628 15.868209 -8.1526642 0 1310500 -8.1527988 -8.1527988 0.0027656121 -0.15832527 -0.006056569 0.17267867 -8.1527988 0 1310600 -8.1528001 -8.1528001 -0.052782248 -0.030324189 -0.090225387 -0.037797169 -8.1528001 0 1310700 -8.1528005 -8.1528005 -0.06159802 -0.056824245 -0.060972523 -0.066997291 -8.1528005 0 1310800 -8.1528008 -8.1528008 -0.13315998 -0.13992896 -0.09218826 -0.16736273 -8.1528008 0 1310900 -8.1528009 -8.1528009 0.001313278 0.0028237237 0.00083704011 0.0002790703 -8.1528009 0 1311000 -8.1528009 -8.1528009 -7.8662533e-05 -0.00032845515 -0.00010911479 0.00020158235 -8.1528009 0 1311047 -8.1528009 -8.1528009 1.2901925e-05 3.5679672e-06 4.7898613e-05 -1.2760805e-05 -8.1528009 0 Loop time of 9.9371 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 = -8.15266418633 -8.15280086638 -8.15280086638 Force two-norm initial, final = 0.0438319 1.40005e-07 Force max component initial, final = 0.0427703 1.29134e-07 Final line search alpha, max atom move = 1 1.29134e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3125 | 9.3125 | 9.3125 | 0.0 | 93.71 Neigh | 0.08445 | 0.08445 | 0.08445 | 0.0 | 0.85 Comm | 0.15867 | 0.15867 | 0.15867 | 0.0 | 1.60 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.017719 | 0.017719 | 0.017719 | 0.0 | 0.18 Other | | 0.3636 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1311047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311047 -8.1510485 -8.1510485 3.6435076 -1.0090652 0.49555491 11.444033 -8.1510485 0 1311100 -8.1511177 -8.1511177 -0.58334617 -0.17975753 -1.5767258 0.0064448028 -8.1511177 0 1311200 -8.1511205 -8.1511205 0.071710871 0.29148685 -0.093859224 0.017504986 -8.1511205 0 1311300 -8.1511206 -8.1511206 -0.0052256891 0.022257876 0.0092608343 -0.047195778 -8.1511206 0 1311400 -8.1511206 -8.1511206 0.0031512963 -0.018101228 0.00050797168 0.027047145 -8.1511206 0 1311500 -8.1511206 -8.1511206 0.0077735351 0.0029401819 0.012565304 0.0078151195 -8.1511206 0 1311600 -8.1511206 -8.1511206 -0.00027234878 -0.0010565166 0.00097642384 -0.00073695353 -8.1511206 0 1311700 -8.1511206 -8.1511206 0.00021617435 0.00082510818 0.0013616635 -0.0015382487 -8.1511206 0 1311753 -8.1511206 -8.1511206 -6.4286677e-07 2.1382125e-06 -6.9214193e-07 -3.3746708e-06 -8.1511206 0 Loop time of 11.1719 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15104847439 -8.15112060989 -8.15112060989 Force two-norm initial, final = 0.031613 2.49502e-07 Force max component initial, final = 0.0308538 6.4395e-08 Final line search alpha, max atom move = 0.5 3.21975e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 95.65 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 0.23 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 1.15 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.3305 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1311753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311753 -8.1500467 -8.1500467 2.2870325 -0.60907926 0.32903334 7.1411434 -8.1500467 0 1311800 -8.1500734 -8.1500734 0.12341272 0.56182117 0.21584109 -0.4074241 -8.1500734 0 1311900 -8.1500749 -8.1500749 -0.03158066 -0.022573849 -0.10731318 0.035145048 -8.1500749 0 1312000 -8.1500751 -8.1500751 0.021594644 0.031152837 -0.021866468 0.055497564 -8.1500751 0 1312100 -8.1500752 -8.1500752 -0.00036458034 0.010929538 0.0064692419 -0.018492521 -8.1500752 0 1312200 -8.1500752 -8.1500752 0.0030346917 0.0030580975 0.0073340172 -0.0012880396 -8.1500752 0 1312300 -8.1500752 -8.1500752 0.00030924589 0.0022915132 0.0001070065 -0.0014707821 -8.1500752 0 1312400 -8.1500752 -8.1500752 -4.1963727e-05 -3.2330279e-05 0.00011212305 -0.00020568395 -8.1500752 0 1312424 -8.1500752 -8.1500752 4.02897e-05 -3.4602412e-06 1.2215918e-05 0.00011211342 -8.1500752 0 Loop time of 10.6616 on 1 procs for 671 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15004667014 -8.15007516467 -8.15007516467 Force two-norm initial, final = 0.0197232 3.50005e-07 Force max component initial, final = 0.0192567 3.02325e-07 Final line search alpha, max atom move = 1 3.02325e-07 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 95.72 Neigh | 0.024489 | 0.024489 | 0.024489 | 0.0 | 0.23 Comm | 0.10631 | 0.10631 | 0.10631 | 0.0 | 1.00 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.3233 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1312424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312424 -8.1496376 -8.1496376 0.87208306 -0.34648739 0.12738974 2.8353468 -8.1496376 0 1312500 -8.1496422 -8.1496422 -0.0059118031 -0.033360459 0.013812419 0.0018126306 -8.1496422 0 1312600 -8.1496423 -8.1496423 0.012696647 -0.0017474175 0.027092264 0.012745093 -8.1496423 0 1312700 -8.1496423 -8.1496423 -0.0064248343 -0.012717191 -0.015822702 0.0092653904 -8.1496423 0 1312800 -8.1496423 -8.1496423 0.0072037903 0.0059214933 0.0058165542 0.0098733232 -8.1496423 0 1312900 -8.1496423 -8.1496423 0.0011519649 0.0014931887 0.0015506737 0.00041203248 -8.1496423 0 1312919 -8.1496423 -8.1496423 0.0010694357 0.0011864084 0.0011569286 0.00086496998 -8.1496423 0 Loop time of 7.83005 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14963755354 -8.14964227544 -8.14964227544 Force two-norm initial, final = 0.00786658 5.08574e-06 Force max component initial, final = 0.00764673 3.19983e-06 Final line search alpha, max atom move = 1 3.19983e-06 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5494 | 7.5494 | 7.5494 | 0.0 | 96.42 Neigh | 0.023036 | 0.023036 | 0.023036 | 0.0 | 0.29 Comm | 0.050799 | 0.050799 | 0.050799 | 0.0 | 0.65 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.021516 | 0.021516 | 0.021516 | 0.0 | 0.27 Other | | 0.1851 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1312919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312919 -8.1498129 -8.1498129 -0.42535323 0.027678241 -0.043136668 -1.2606013 -8.1498129 0 1313000 -8.1498136 -8.1498136 -0.027914094 -0.042876862 -0.033457574 -0.007407845 -8.1498136 0 1313100 -8.1498136 -8.1498136 -0.024361242 -0.0010138669 -0.042310152 -0.029759708 -8.1498136 0 1313200 -8.1498137 -8.1498137 -0.012038286 -0.02249519 -0.0074758302 -0.0061438373 -8.1498137 0 1313300 -8.1498137 -8.1498137 -0.00069379165 -0.0011494444 -0.0016159037 0.00068397311 -8.1498137 0 1313400 -8.1498137 -8.1498137 -1.3110677e-05 -8.2705659e-05 0.00015319709 -0.00010982346 -8.1498137 0 1313470 -8.1498137 -8.1498137 -1.2522974e-06 -3.1795169e-07 -1.1705318e-06 -2.2684088e-06 -8.1498137 0 Loop time of 9.08847 on 1 procs for 551 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 = -8.14981285541 -8.14981369425 -8.14981369425 Force two-norm initial, final = 0.00345927 1.26602e-08 Force max component initial, final = 0.00339992 6.11803e-09 Final line search alpha, max atom move = 1 6.11803e-09 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3683 | 8.3683 | 8.3683 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 1.30 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.01 Other | | 0.6001 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313470 -8.1505797 -8.1505797 -1.673233 0.37898938 -0.21471869 -5.1839698 -8.1505797 0 1313500 -8.1505943 -8.1505943 -0.2786788 0.52027273 -0.66068988 -0.69561924 -8.1505943 0 1313600 -8.1505953 -8.1505953 0.01115265 0.010728168 0.0043295307 0.018400251 -8.1505953 0 1313700 -8.1505953 -8.1505953 -4.2383126e-05 -5.8191046e-05 -8.2603718e-05 1.3645386e-05 -8.1505953 0 1313800 -8.1505953 -8.1505953 -6.781386e-05 -2.7549595e-05 7.4121439e-05 -0.00025001342 -8.1505953 0 1313825 -8.1505953 -8.1505953 -1.2921665e-08 -2.9287216e-07 3.0492711e-07 -5.0819948e-08 -8.1505953 0 Loop time of 5.96103 on 1 procs for 355 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15057969537 -8.15059533511 -8.15059533511 Force two-norm initial, final = 0.0142955 1.42775e-08 Force max component initial, final = 0.0139812 2.94341e-09 Final line search alpha, max atom move = 0.5 1.4717e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8032 | 5.8032 | 5.8032 | 0.0 | 97.35 Neigh | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.37 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 0.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.01 Other | | 0.122 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1313825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313825 -8.1519547 -8.1519547 -2.8904496 0.72149492 -0.37468165 -9.0181622 -8.1519547 0 1313900 -8.152 -8.152 -0.48422926 -0.65424865 -1.069385 0.27094585 -8.152 0 1314000 -8.1520025 -8.1520025 -0.13896549 0.013041442 -0.03927429 -0.39066363 -8.1520025 0 1314100 -8.1520032 -8.1520032 -0.0054072081 0.048863835 -0.14225477 0.077169308 -8.1520032 0 1314200 -8.1520034 -8.1520034 -0.077534662 0.059932547 -0.12459428 -0.16794226 -8.1520034 0 1314300 -8.1520035 -8.1520035 -0.0027897314 -0.0012382014 -0.0011531399 -0.005977853 -8.1520035 0 1314400 -8.1520035 -8.1520035 -0.00034333815 -0.00091974986 0.00044139682 -0.0005516614 -8.1520035 0 1314417 -8.1520035 -8.1520035 1.0361727e-05 -4.0623498e-05 9.5745753e-05 -2.4037074e-05 -8.1520035 0 Loop time of 10.0488 on 1 procs for 592 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 = -8.1519547296 -8.1520034824 -8.1520034824 Force two-norm initial, final = 0.0248895 3.02588e-07 Force max component initial, final = 0.0243197 2.58162e-07 Final line search alpha, max atom move = 1 2.58162e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4317 | 9.4317 | 9.4317 | 0.0 | 93.86 Neigh | 0.0040762 | 0.0040762 | 0.0040762 | 0.0 | 0.04 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 1.05 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.043076 | 0.043076 | 0.043076 | 0.0 | 0.43 Other | | 0.4642 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1314417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314417 -8.153959 -8.153959 -4.079209 1.0488484 -0.51824512 -12.76823 -8.153959 0 1314500 -8.1540567 -8.1540567 -0.005945307 0.082431647 0.26577772 -0.36604529 -8.1540567 0 1314600 -8.154058 -8.154058 -0.17757113 -0.093087472 -0.30154306 -0.13808285 -8.154058 0 1314700 -8.1540585 -8.1540585 0.016023016 -0.10597321 0.070822508 0.083219749 -8.1540585 0 1314800 -8.1540589 -8.1540589 -0.10041993 0.083423182 -0.28692259 -0.097760382 -8.1540589 0 1314900 -8.154059 -8.154059 -0.0066805483 -0.012871275 -0.0049806793 -0.0021896904 -8.154059 0 1315000 -8.154059 -8.154059 -0.0035119686 -0.0066059065 0.0011827783 -0.0051127777 -8.154059 0 1315100 -8.154059 -8.154059 -0.0051600277 -0.0016365562 -0.007820653 -0.0060228739 -8.154059 0 1315200 -8.154059 -8.154059 0.0012473087 0.0024223835 -0.00040029128 0.0017198339 -8.154059 0 1315300 -8.154059 -8.154059 0.00046739898 0.0012679296 -0.00022201773 0.00035628502 -8.154059 0 1315400 -8.154059 -8.154059 -0.00053536731 -0.00086286081 -1.2703818e-05 -0.00073053729 -8.154059 0 1315454 -8.154059 -8.154059 -0.0001559189 -0.00029452143 -0.00012817197 -4.5063307e-05 -8.154059 0 Loop time of 16.883 on 1 procs for 1037 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 = -8.1539589707 -8.15405899413 -8.15405899413 Force two-norm initial, final = 0.0352481 9.01431e-07 Force max component initial, final = 0.0344269 7.93915e-07 Final line search alpha, max atom move = 1 7.93915e-07 Iterations, force evaluations = 1037 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.901 | 15.901 | 15.901 | 0.0 | 94.19 Neigh | 0.029152 | 0.029152 | 0.029152 | 0.0 | 0.17 Comm | 0.38684 | 0.38684 | 0.38684 | 0.0 | 2.29 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0022717 | 0.0022717 | 0.0022717 | 0.0 | 0.01 Other | | 0.563 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1315454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315454 -8.1566173 -8.1566173 -5.2572347 1.317177 -0.65754938 -16.431332 -8.1566173 0 1315500 -8.156779 -8.156779 -0.10695033 -0.52825713 -0.18575313 0.39315928 -8.156779 0 1315600 -8.1567864 -8.1567864 -0.088615962 -0.023285299 -0.082149583 -0.16041301 -8.1567864 0 1315700 -8.1567865 -8.1567865 0.0067671129 0.0079823792 -0.0052542993 0.017573259 -8.1567865 0 1315800 -8.1567865 -8.1567865 -0.00076476536 -0.0008789966 -0.00039625331 -0.0010190462 -8.1567865 0 1315886 -8.1567865 -8.1567865 7.6849076e-05 6.4883145e-05 5.3260349e-05 0.00011240373 -8.1567865 0 Loop time of 6.83465 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15661725402 -8.15678650721 -8.15678650721 Force two-norm initial, final = 0.0453552 4.25391e-07 Force max component initial, final = 0.0442932 3.03001e-07 Final line search alpha, max atom move = 1 3.03001e-07 Iterations, force evaluations = 432 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3863 | 6.3863 | 6.3863 | 0.0 | 93.44 Neigh | 0.027251 | 0.027251 | 0.027251 | 0.0 | 0.40 Comm | 0.13905 | 0.13905 | 0.13905 | 0.0 | 2.03 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.01 Other | | 0.281 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1315886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315886 -8.1599508 -8.1599508 -6.4594606 1.4115446 -0.80395031 -19.985976 -8.1599508 0 1315900 -8.1601551 -8.1601551 -1.2283908 -0.37292757 -0.70193128 -2.6103137 -8.1601551 0 1316000 -8.1602061 -8.1602061 -0.11716039 -0.1772147 -0.081485695 -0.092780784 -8.1602061 0 1316100 -8.1602064 -8.1602064 -0.011949825 -0.057274342 0.039561237 -0.018136369 -8.1602064 0 1316200 -8.1602065 -8.1602065 -0.0016920833 -0.0005768039 -0.0028528147 -0.0016466314 -8.1602065 0 1316300 -8.1602065 -8.1602065 -0.00037676007 -0.00086668155 -0.00028170632 1.8107661e-05 -8.1602065 0 1316356 -8.1602065 -8.1602065 7.2925218e-07 8.3025299e-05 5.2559389e-05 -0.00013339693 -8.1602065 0 Loop time of 7.49716 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15995082049 -8.16020645564 -8.16020645564 Force two-norm initial, final = 0.0551317 6.21395e-07 Force max component initial, final = 0.0538589 3.59483e-07 Final line search alpha, max atom move = 1 3.59483e-07 Iterations, force evaluations = 470 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1057 | 7.1057 | 7.1057 | 0.0 | 94.78 Neigh | 0.010713 | 0.010713 | 0.010713 | 0.0 | 0.14 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 1.60 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.04169 | 0.04169 | 0.04169 | 0.0 | 0.56 Other | | 0.2191 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316356 -8.1639691 -8.1639691 -7.5726249 1.4887422 -0.91384512 -23.292772 -8.1639691 0 1316400 -8.1643025 -8.1643025 0.13287551 0.78792192 0.95542341 -1.3447188 -8.1643025 0 1316500 -8.1643178 -8.1643178 0.55039189 0.44946256 1.1333478 0.068365336 -8.1643178 0 1316600 -8.1643211 -8.1643211 -0.099881931 -0.31619398 -0.12575902 0.14230721 -8.1643211 0 1316700 -8.1643224 -8.1643224 -0.025133922 0.079218136 -0.30145508 0.14683518 -8.1643224 0 1316800 -8.1643234 -8.1643234 0.02731516 -0.057273892 0.11653353 0.02268584 -8.1643234 0 1316900 -8.1643235 -8.1643235 0.0042086495 0.015682108 0.0070429108 -0.01009907 -8.1643235 0 1317000 -8.1643235 -8.1643235 0.0066686786 0.012631237 -0.0034362372 0.010811036 -8.1643235 0 1317100 -8.1643235 -8.1643235 0.0047602821 0.0095379092 0.00074828133 0.0039946557 -8.1643235 0 1317152 -8.1643235 -8.1643235 0.00071615175 0.00014941897 0.00083356063 0.0011654757 -8.1643235 0 Loop time of 13.0849 on 1 procs for 796 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 = -8.16396905562 -8.16432350165 -8.16432350165 Force two-norm initial, final = 0.0642257 4.84506e-06 Force max component initial, final = 0.0627469 3.13963e-06 Final line search alpha, max atom move = 1 3.13963e-06 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.808 | 11.808 | 11.808 | 0.0 | 90.24 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 1.09 Comm | 0.2304 | 0.2304 | 0.2304 | 0.0 | 1.76 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.16 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 0.8818 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 31 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 : 1317152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317152 -8.1686504 -8.1686504 -8.5722241 1.4418878 -0.98082988 -26.17773 -8.1686504 0 1317200 -8.1690895 -8.1690895 -0.8541815 1.4894334 -3.5549888 -0.49698913 -8.1690895 0 1317300 -8.1691005 -8.1691005 -0.44306638 -0.14456665 -0.58692288 -0.59770962 -8.1691005 0 1317400 -8.1691027 -8.1691027 0.086231261 -0.18509865 0.20760778 0.23618464 -8.1691027 0 1317500 -8.1691049 -8.1691049 -0.053424534 0.065860208 0.19745091 -0.42358472 -8.1691049 0 1317600 -8.1691077 -8.1691077 0.00038321895 -0.0017859289 0.014048167 -0.011112582 -8.1691077 0 1317700 -8.1691077 -8.1691077 0.00090307983 0.0023688468 0.00010051278 0.00023987988 -8.1691077 0 1317800 -8.1691077 -8.1691077 5.3229975e-06 8.5164047e-06 1.8208126e-06 5.6317752e-06 -8.1691077 0 1317876 -8.1691077 -8.1691077 -1.4058525e-09 -3.7240371e-09 -5.0510263e-09 4.5575058e-09 -8.1691077 0 Loop time of 11.5356 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16865036832 -8.1691076552 -8.1691076552 Force two-norm initial, final = 0.0721433 1.5463e-09 Force max component initial, final = 0.0704883 3.09221e-10 Final line search alpha, max atom move = 0.5 1.54611e-10 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 92.13 Neigh | 0.032146 | 0.032146 | 0.032146 | 0.0 | 0.28 Comm | 0.22359 | 0.22359 | 0.22359 | 0.0 | 1.94 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 0.6506 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1317876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317876 -8.1739104 -8.1739104 -9.4070453 1.2009696 -1.0156642 -28.406441 -8.1739104 0 1317900 -8.1743981 -8.1743981 1.2540514 1.1537419 2.9202779 -0.31186552 -8.1743981 0 1318000 -8.1744485 -8.1744485 -0.30538191 0.043621776 -1.2100732 0.25030564 -8.1744485 0 1318100 -8.1744548 -8.1744548 0.20252862 -0.0033264995 0.34571144 0.26520091 -8.1744548 0 1318200 -8.1744564 -8.1744564 -0.1271912 0.12548665 -0.12296824 -0.384092 -8.1744564 0 1318300 -8.1744577 -8.1744577 -0.00082503751 -0.10407898 -0.030524924 0.13212879 -8.1744577 0 1318400 -8.1744577 -8.1744577 -0.010604724 -0.037059941 0.0087519311 -0.0035061613 -8.1744577 0 1318500 -8.1744577 -8.1744577 0.0022864518 0.0069803332 0.0063559453 -0.006476923 -8.1744577 0 1318600 -8.1744577 -8.1744577 0.00086008052 0.0012311273 0.00030136873 0.0010477455 -8.1744577 0 1318700 -8.1744577 -8.1744577 -0.000960274 -0.0011248295 -0.00075930353 -0.00099668894 -8.1744577 0 1318800 -8.1744577 -8.1744577 0.00015341163 -0.00011688595 0.0004204612 0.00015665965 -8.1744577 0 1318900 -8.1744577 -8.1744577 7.9171411e-06 -5.4330086e-05 6.5898175e-05 1.2183334e-05 -8.1744577 0 1318908 -8.1744577 -8.1744577 -2.116505e-05 -7.8194316e-05 3.2994797e-06 1.1399686e-05 -8.1744577 0 Loop time of 16.7716 on 1 procs for 1032 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 = -8.17391039861 -8.17445771642 -8.17445771642 Force two-norm initial, final = 0.0782324 2.13618e-07 Force max component initial, final = 0.076453 2.10324e-07 Final line search alpha, max atom move = 1 2.10324e-07 Iterations, force evaluations = 1032 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 91.93 Neigh | 0.076308 | 0.076308 | 0.076308 | 0.0 | 0.45 Comm | 0.37301 | 0.37301 | 0.37301 | 0.0 | 2.22 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.063574 | 0.063574 | 0.063574 | 0.0 | 0.38 Other | | 0.8398 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 1318908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318908 -8.1795452 -8.1795452 -9.7952286 0.77033836 -0.88173148 -29.274293 -8.1795452 0 1319000 -8.1801328 -8.1801328 -0.11482611 0.018586412 -0.55917058 0.19610583 -8.1801328 0 1319100 -8.1801357 -8.1801357 0.0017522118 -0.017584608 0.0093843354 0.013456907 -8.1801357 0 1319200 -8.1801358 -8.1801358 -0.0071325746 -0.0086853832 -0.0041968808 -0.00851546 -8.1801358 0 1319300 -8.1801358 -8.1801358 -0.0053957166 0.0055120796 0.0043608176 -0.026060047 -8.1801358 0 1319400 -8.1801358 -8.1801358 0.001891671 0.0015960431 0.0015919267 0.0024870433 -8.1801358 0 1319498 -8.1801358 -8.1801358 0.00072643878 0.0010987589 0.00099158319 8.8974227e-05 -8.1801358 0 Loop time of 9.71799 on 1 procs for 590 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 = -8.17954524977 -8.18013580254 -8.18013580254 Force two-norm initial, final = 0.080575 4.00901e-06 Force max component initial, final = 0.0787485 2.95382e-06 Final line search alpha, max atom move = 1 2.95382e-06 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0401 | 9.0401 | 9.0401 | 0.0 | 93.02 Neigh | 0.12273 | 0.12273 | 0.12273 | 0.0 | 1.26 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 1.41 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.4166 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 32 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 : 1319498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319498 -8.1851495 -8.1851495 -9.5506428 -0.0045550345 -0.54638294 -28.100991 -8.1851495 0 1319500 -8.1851743 -8.1851743 -3.1307404 -4.3606543 -4.4258348 -0.60573211 -8.1851743 0 1319600 -8.1856966 -8.1856966 0.081998827 -0.0072267251 0.16090609 0.092317113 -8.1856966 0 1319700 -8.185698 -8.185698 -0.015409422 -0.046238477 -0.019409815 0.019420025 -8.185698 0 1319800 -8.185698 -8.185698 -0.0083467714 -0.0065689496 0.013937638 -0.032409002 -8.185698 0 1319900 -8.185698 -8.185698 0.00054857222 5.4251897e-05 0.00070450252 0.00088696223 -8.185698 0 1320000 -8.185698 -8.185698 6.8142621e-05 -5.4389851e-05 0.00022035567 3.8462038e-05 -8.185698 0 1320100 -8.185698 -8.185698 -1.6805269e-07 -2.1588117e-07 -4.8755334e-07 1.9927645e-07 -8.185698 0 1320200 -8.185698 -8.185698 -7.2740205e-10 -1.2297964e-08 8.5991108e-09 1.5166469e-09 -8.185698 0 1320290 -8.185698 -8.185698 2.9770096e-10 3.5554131e-10 2.5025244e-10 2.8730913e-10 -8.185698 0 Loop time of 12.7321 on 1 procs for 792 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18514954531 -8.18569802079 -8.18569802079 Force two-norm initial, final = 0.0773106 1.91712e-12 Force max component initial, final = 0.0755535 9.55349e-13 Final line search alpha, max atom move = 1 9.55349e-13 Iterations, force evaluations = 792 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.81 | 11.81 | 11.81 | 0.0 | 92.76 Neigh | 0.20103 | 0.20103 | 0.20103 | 0.0 | 1.58 Comm | 0.16563 | 0.16563 | 0.16563 | 0.0 | 1.30 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.17 Other | | 0.5333 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1320290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320290 -8.1900663 -8.1900663 -8.2618483 -0.95066931 0.05488495 -23.889761 -8.1900663 0 1320300 -8.1903833 -8.1903833 -0.57289033 -0.16105706 -0.51547623 -1.0421377 -8.1903833 0 1320400 -8.190461 -8.190461 -0.015433176 0.11265578 0.040113884 -0.19906919 -8.190461 0 1320500 -8.1904613 -8.1904613 0.03129826 0.026110673 0.049845484 0.017938621 -8.1904613 0 1320600 -8.1904614 -8.1904614 -0.0026591632 -0.0031848593 -0.0093310819 0.0045384517 -8.1904614 0 1320700 -8.1904614 -8.1904614 -0.0019494378 -0.0020090042 0.00046437866 -0.0043036878 -8.1904614 0 1320800 -8.1904614 -8.1904614 -0.0004831286 -0.0017132889 -0.00038049225 0.00064439537 -8.1904614 0 1320900 -8.1904614 -8.1904614 2.1251883e-05 8.7029586e-06 -1.1584324e-05 6.6637014e-05 -8.1904614 0 1320907 -8.1904614 -8.1904614 2.6129497e-05 1.4678766e-05 7.7943174e-06 5.5915407e-05 -8.1904614 0 Loop time of 9.79027 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 = -8.1900662851 -8.19046135402 -8.19046135402 Force two-norm initial, final = 0.0657738 1.62534e-07 Force max component initial, final = 0.0642004 1.50277e-07 Final line search alpha, max atom move = 1 1.50277e-07 Iterations, force evaluations = 617 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3625 | 9.3625 | 9.3625 | 0.0 | 95.63 Neigh | 0.055616 | 0.055616 | 0.055616 | 0.0 | 0.57 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 1.25 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 0.2486 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320907 -8.1934447 -8.1934447 -5.6163911 -1.9472137 1.0423344 -15.944294 -8.1934447 0 1321000 -8.193617 -8.193617 0.01343241 0.03892469 -0.080237847 0.081610387 -8.193617 0 1321100 -8.1936173 -8.1936173 -0.0049519575 0.013483672 -0.042047773 0.013708229 -8.1936173 0 1321200 -8.1936173 -8.1936173 0.00059164366 0.0021383303 0.0053564801 -0.0057198794 -8.1936173 0 1321300 -8.1936173 -8.1936173 -0.0018966378 -0.0028209206 -0.0017184791 -0.0011505139 -8.1936173 0 1321389 -8.1936173 -8.1936173 0.00066486353 0.00033083547 0.00093860747 0.00072514765 -8.1936173 0 Loop time of 7.63189 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19344473858 -8.19361728858 -8.19361728858 Force two-norm initial, final = 0.044274 3.53946e-06 Force max component initial, final = 0.0428314 2.52071e-06 Final line search alpha, max atom move = 1 2.52071e-06 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1421 | 7.1421 | 7.1421 | 0.0 | 93.58 Neigh | 0.049452 | 0.049452 | 0.049452 | 0.0 | 0.65 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 1.74 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.021385 | 0.021385 | 0.021385 | 0.0 | 0.28 Other | | 0.2862 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321389 -8.1945432 -8.1945432 -1.7643453 -2.8455243 2.3156719 -4.7631835 -8.1945432 0 1321400 -8.1945542 -8.1945542 1.8937964 0.46222646 2.2991747 2.9199881 -8.1945542 0 1321500 -8.1945584 -8.1945584 0.11996074 0.21080437 0.18763433 -0.038556475 -8.1945584 0 1321600 -8.1945585 -8.1945585 0.031849406 0.0042986572 0.032567462 0.0586821 -8.1945585 0 1321700 -8.1945586 -8.1945586 0.037067866 0.035698064 -0.0081402202 0.083645754 -8.1945586 0 1321800 -8.1945586 -8.1945586 0.0011140285 0.0011009251 0.00082291472 0.0014182458 -8.1945586 0 1321891 -8.1945586 -8.1945586 -7.4763735e-08 9.0867815e-08 1.9474638e-07 -5.099054e-07 -8.1945586 0 Loop time of 7.90637 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 = -8.19454322887 -8.19455860881 -8.19455860881 Force two-norm initial, final = 0.0164042 3.32468e-09 Force max component initial, final = 0.0127922 1.36944e-09 Final line search alpha, max atom move = 1 1.36944e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6278 | 7.6278 | 7.6278 | 0.0 | 96.48 Neigh | 0.024272 | 0.024272 | 0.024272 | 0.0 | 0.31 Comm | 0.075617 | 0.075617 | 0.075617 | 0.0 | 0.96 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.1775 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1321891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321891 -8.1932057 -8.1932057 2.4102294 -3.5739838 3.5327637 7.2719081 -8.1932057 0 1321900 -8.1932294 -8.1932294 0.45218904 0.46452051 0.6440371 0.2480095 -8.1932294 0 1322000 -8.1932375 -8.1932375 0.19444576 0.24352507 0.38885849 -0.049046286 -8.1932375 0 1322100 -8.1932391 -8.1932391 0.010882066 -0.094788847 0.11108845 0.016346598 -8.1932391 0 1322200 -8.1932394 -8.1932394 0.011636837 0.11970745 -0.049179409 -0.035617531 -8.1932394 0 1322300 -8.1932396 -8.1932396 0.0027003 -8.1530971e-05 0.0022574628 0.0059249681 -8.1932396 0 1322400 -8.1932396 -8.1932396 -0.0018457748 -0.0039210022 0.0021508874 -0.0037672095 -8.1932396 0 1322500 -8.1932396 -8.1932396 0.001025431 -0.00051976371 0.002030472 0.0015655846 -8.1932396 0 1322597 -8.1932396 -8.1932396 -4.0025977e-08 -3.6543775e-08 -6.4440825e-08 -1.909333e-08 -8.1932396 0 Loop time of 11.1236 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1932056865 -8.19323956381 -8.19323956381 Force two-norm initial, final = 0.0241329 1.76863e-08 Force max component initial, final = 0.0195283 4.26362e-09 Final line search alpha, max atom move = 0.5 2.13181e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 96.79 Neigh | 0.003948 | 0.003948 | 0.003948 | 0.0 | 0.04 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.93 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.01 Other | | 0.2482 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1322597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322597 -8.1900251 -8.1900251 5.8263892 -4.0362079 4.3471642 17.168211 -8.1900251 0 1322600 -8.1900388 -8.1900388 3.9030143 2.401582 0.99614008 8.3113207 -8.1900388 0 1322700 -8.1902008 -8.1902008 0.63884778 0.65463983 0.68520965 0.57669386 -8.1902008 0 1322800 -8.190201 -8.190201 -0.0069705441 0.00078869369 -0.0041476527 -0.017552673 -8.190201 0 1322900 -8.190201 -8.190201 -0.00024424525 -0.0026953008 0.001610335 0.00035223002 -8.190201 0 1322972 -8.190201 -8.190201 1.5401175e-06 3.9696835e-06 6.5740582e-07 -6.7367915e-09 -8.190201 0 Loop time of 5.88245 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1900250937 -8.19020098659 -8.19020098659 Force two-norm initial, final = 0.0498557 1.51868e-07 Force max component initial, final = 0.0461089 3.53362e-08 Final line search alpha, max atom move = 0.5 1.76681e-08 Iterations, force evaluations = 375 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4818 | 5.4818 | 5.4818 | 0.0 | 93.19 Neigh | 0.026913 | 0.026913 | 0.026913 | 0.0 | 0.46 Comm | 0.17291 | 0.17291 | 0.17291 | 0.0 | 2.94 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.01 Other | | 0.1998 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1322972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322972 -8.1859118 -8.1859118 7.9271708 -4.0236123 4.6170401 23.188085 -8.1859118 0 1323000 -8.1861934 -8.1861934 2.4562156 -0.3444833 0.22338748 7.4897426 -8.1861934 0 1323100 -8.1862156 -8.1862156 -0.089527887 -0.19065162 -0.22913923 0.15120718 -8.1862156 0 1323200 -8.1862173 -8.1862173 -0.26300308 -0.28915391 -0.42658463 -0.073270702 -8.1862173 0 1323300 -8.1862181 -8.1862181 -0.11351703 -0.060858791 0.060042588 -0.33973489 -8.1862181 0 1323400 -8.1862192 -8.1862192 0.00077926627 -0.0032262114 0.0033418702 0.0022221401 -8.1862192 0 1323500 -8.1862192 -8.1862192 -0.0019031448 0.005385224 -0.013623561 0.0025289031 -8.1862192 0 1323600 -8.1862192 -8.1862192 -9.2694688e-05 -0.0002696008 -0.00011579537 0.00010731211 -8.1862192 0 1323683 -8.1862192 -8.1862192 -2.3638065e-07 -4.2220372e-06 1.1019561e-05 -7.5066657e-06 -8.1862192 0 Loop time of 11.2492 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18591180361 -8.18621922178 -8.18621922178 Force two-norm initial, final = 0.0658838 6.77784e-08 Force max component initial, final = 0.0622912 2.96091e-08 Final line search alpha, max atom move = 0.5 1.48045e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 95.06 Neigh | 0.070177 | 0.070177 | 0.070177 | 0.0 | 0.62 Comm | 0.16511 | 0.16511 | 0.16511 | 0.0 | 1.47 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.19 Other | | 0.298 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1323683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323683 -8.1893222 -8.1893222 -5.8717871 -1.1239822 0.31923556 -16.810615 -8.1893222 0 1323700 -8.1894829 -8.1894829 0.23316432 0.24029184 0.32733115 0.13186996 -8.1894829 0 1323800 -8.1895054 -8.1895054 -0.51913603 -0.44715721 -0.42998796 -0.68026291 -8.1895054 0 1323900 -8.1895088 -8.1895088 -0.11370018 -0.32554897 -0.096227359 0.080675791 -8.1895088 0 1324000 -8.1895098 -8.1895098 0.066118323 0.29884962 0.019530356 -0.120025 -8.1895098 0 1324100 -8.1895112 -8.1895112 0.014528786 -0.11291133 0.0034503942 0.15304729 -8.1895112 0 1324200 -8.1895112 -8.1895112 -0.013585118 0.025615479 0.002756615 -0.069127447 -8.1895112 0 1324300 -8.1895113 -8.1895113 0.0095745955 -0.0031953309 -0.0017428479 0.033661965 -8.1895113 0 1324400 -8.1895113 -8.1895113 -0.0015016448 -0.0017547216 -0.0012597389 -0.0014904739 -8.1895113 0 1324500 -8.1895113 -8.1895113 -0.00026726227 -0.00032011298 -0.00021904349 -0.00026263033 -8.1895113 0 1324600 -8.1895113 -8.1895113 -9.245088e-05 -0.00014179731 -4.7554137e-05 -8.8001188e-05 -8.1895113 0 1324700 -8.1895113 -8.1895113 -8.3996562e-06 -1.8490581e-05 1.568905e-06 -8.2772929e-06 -8.1895113 0 1324711 -8.1895113 -8.1895113 1.4868238e-05 2.5449085e-05 4.6621616e-06 1.4493468e-05 -8.1895113 0 Loop time of 16.2828 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18932221261 -8.18951126093 -8.18951126093 Force two-norm initial, final = 0.0463607 8.55173e-08 Force max component initial, final = 0.0451738 6.83687e-08 Final line search alpha, max atom move = 1 6.83687e-08 Iterations, force evaluations = 1028 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.6 | 15.6 | 15.6 | 0.0 | 95.81 Neigh | 0.091752 | 0.091752 | 0.091752 | 0.0 | 0.56 Comm | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.99 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0022457 | 0.0022457 | 0.0022457 | 0.0 | 0.01 Other | | 0.4276 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1324711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324711 -8.1851808 -8.1851808 8.0523116 -4.3970633 5.1159648 23.438033 -8.1851808 0 1324800 -8.1854911 -8.1854911 0.026897747 0.065236936 -0.012993502 0.028449806 -8.1854911 0 1324900 -8.1854928 -8.1854928 -0.075837994 -0.23217241 -0.049943569 0.054602 -8.1854928 0 1325000 -8.1854929 -8.1854929 -0.043004762 -0.019021051 -0.088452609 -0.021540624 -8.1854929 0 1325100 -8.1854929 -8.1854929 -1.9030086e-05 -4.3329787e-05 -0.00029066859 0.00027690812 -8.1854929 0 1325200 -8.1854929 -8.1854929 0.0013378537 0.00012574691 0.00074324878 0.0031445653 -8.1854929 0 1325300 -8.1854929 -8.1854929 -0.0014428953 -0.0024341659 -0.0023433875 0.00044886756 -8.1854929 0 1325400 -8.1854929 -8.1854929 -5.2442069e-05 0.00031735799 -0.0004332525 -4.1431696e-05 -8.1854929 0 1325465 -8.1854929 -8.1854929 0.00038713108 0.00045060123 0.00027468686 0.00043610513 -8.1854929 0 Loop time of 12.0083 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 = -8.18518076464 -8.18549292581 -8.18549292581 Force two-norm initial, final = 0.0669789 1.8819e-06 Force max component initial, final = 0.062966 1.21112e-06 Final line search alpha, max atom move = 1 1.21112e-06 Iterations, force evaluations = 754 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 93.75 Neigh | 0.049839 | 0.049839 | 0.049839 | 0.0 | 0.42 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 1.19 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.01 Other | | 0.5563 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1325465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325465 -8.1812459 -8.1812459 7.9869659 -3.9387362 4.5773574 23.322277 -8.1812459 0 1325500 -8.1815366 -8.1815366 -1.7199452 -1.6093524 -2.3782705 -1.1722129 -8.1815366 0 1325600 -8.1815511 -8.1815511 -0.042564312 -0.046725427 -0.03580786 -0.045159649 -8.1815511 0 1325700 -8.1815513 -8.1815513 0.032478835 0.024435161 0.050225114 0.022776229 -8.1815513 0 1325800 -8.1815514 -8.1815514 -0.061343291 -0.044068651 -0.10520028 -0.034760942 -8.1815514 0 1325900 -8.1815514 -8.1815514 -0.00038061594 -0.0024542855 0.0031965578 -0.0018841202 -8.1815514 0 1326000 -8.1815514 -8.1815514 -0.00092190531 0.00075147965 -0.0021440673 -0.0013731283 -8.1815514 0 1326100 -8.1815514 -8.1815514 -8.8604136e-05 -0.00069820221 0.00020432551 0.0002280643 -8.1815514 0 1326200 -8.1815514 -8.1815514 0.00082835562 0.0012480449 0.00036879176 0.00086823016 -8.1815514 0 1326300 -8.1815514 -8.1815514 -1.9422455e-06 -3.5793697e-06 3.908559e-07 -2.6382227e-06 -8.1815514 0 1326391 -8.1815514 -8.1815514 -4.8029765e-07 -4.4367465e-07 -6.2012958e-07 -3.7708872e-07 -8.1815514 0 Loop time of 14.7272 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 = -8.18124592829 -8.18155138491 -8.18155138491 Force two-norm initial, final = 0.0661788 2.45422e-09 Force max component initial, final = 0.0626757 1.66698e-09 Final line search alpha, max atom move = 1 1.66698e-09 Iterations, force evaluations = 926 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.776 | 13.776 | 13.776 | 0.0 | 93.54 Neigh | 0.023016 | 0.023016 | 0.023016 | 0.0 | 0.16 Comm | 0.2919 | 0.2919 | 0.2919 | 0.0 | 1.98 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.01 Other | | 0.6341 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14831 ave 14831 max 14831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14831 Ave neighs/atom = 127.853 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 : 1326391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326391 -8.1777724 -8.1777724 7.1849699 -3.3657002 3.8566979 21.063912 -8.1777724 0 1326400 -8.177941 -8.177941 3.7265626 7.1381437 0.83393182 3.2076122 -8.177941 0 1326500 -8.1780212 -8.1780212 0.021396563 0.020967306 0.030522169 0.012700213 -8.1780212 0 1326600 -8.1780212 -8.1780212 0.0045797135 0.0045403259 0.006881333 0.0023174816 -8.1780212 0 1326700 -8.1780213 -8.1780213 0.00067217006 0.00075892282 0.0010343398 0.00022324758 -8.1780213 0 1326771 -8.1780213 -8.1780213 0.00068528398 0.0020445976 0.0010511906 -0.0010399364 -8.1780213 0 Loop time of 6.02727 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17777236213 -8.17802125795 -8.17802125795 Force two-norm initial, final = 0.0595574 6.85287e-06 Force max component initial, final = 0.0566259 5.49864e-06 Final line search alpha, max atom move = 1 5.49864e-06 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8269 | 5.8269 | 5.8269 | 0.0 | 96.68 Neigh | 0.044751 | 0.044751 | 0.044751 | 0.0 | 0.74 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 0.24 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Other | | 0.1401 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 1326771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326771 -8.1749017 -8.1749017 5.9769133 -2.74278 3.064248 17.609272 -8.1749017 0 1326800 -8.1750654 -8.1750654 -0.22767116 -0.22369686 -1.5778053 1.1184887 -8.1750654 0 1326900 -8.1750756 -8.1750756 -0.23505828 -0.64955986 -0.55137366 0.49575869 -8.1750756 0 1327000 -8.1750768 -8.1750768 -0.03588804 -0.076070306 -0.072464107 0.040870294 -8.1750768 0 1327100 -8.1750769 -8.1750769 -0.038548437 -0.072343791 -0.074943206 0.031641686 -8.1750769 0 1327200 -8.175077 -8.175077 -0.018912296 -0.018052894 -0.023580001 -0.015103993 -8.175077 0 1327300 -8.175077 -8.175077 -0.049527057 -0.06651961 -0.032482203 -0.049579359 -8.175077 0 1327400 -8.175077 -8.175077 -0.020393518 -0.014575334 -0.031656604 -0.014948617 -8.175077 0 1327500 -8.175077 -8.175077 -0.00020791959 0.00032326868 -0.00061791265 -0.00032911481 -8.175077 0 1327600 -8.175077 -8.175077 3.8681867e-05 6.4773595e-05 2.3749829e-05 2.7522178e-05 -8.175077 0 1327683 -8.175077 -8.175077 -1.608689e-05 6.1730106e-06 -1.8682851e-05 -3.575083e-05 -8.175077 0 Loop time of 14.4713 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 = -8.17490166162 -8.17507702318 -8.17507702318 Force two-norm initial, final = 0.0496912 1.17934e-07 Force max component initial, final = 0.0473537 9.61366e-08 Final line search alpha, max atom move = 1 9.61366e-08 Iterations, force evaluations = 912 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.54 | 13.54 | 13.54 | 0.0 | 93.57 Neigh | 0.025861 | 0.025861 | 0.025861 | 0.0 | 0.18 Comm | 0.22617 | 0.22617 | 0.22617 | 0.0 | 1.56 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.15 Other | | 0.6563 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 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 : 1327683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327683 -8.1726976 -8.1726976 4.5732474 -2.1225218 2.2291611 13.613103 -8.1726976 0 1327700 -8.1727883 -8.1727883 1.1866033 1.7744972 -0.29492846 2.080241 -8.1727883 0 1327800 -8.1728033 -8.1728033 0.0027947832 -0.021706539 0.046422544 -0.016331656 -8.1728033 0 1327900 -8.1728034 -8.1728034 -0.01765944 -0.027608295 -0.0050582631 -0.020311762 -8.1728034 0 1328000 -8.1728034 -8.1728034 -0.02191093 -0.071311649 -0.0055082209 0.011087078 -8.1728034 0 1328100 -8.1728034 -8.1728034 0.0001459979 -0.00017199203 0.00070169496 -9.1709225e-05 -8.1728034 0 1328153 -8.1728034 -8.1728034 1.507871e-05 2.1013554e-06 2.9915399e-05 1.3219375e-05 -8.1728034 0 Loop time of 7.46236 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17269760631 -8.17280340953 -8.17280340953 Force two-norm initial, final = 0.0383539 1.36848e-07 Force max component initial, final = 0.0366173 8.04836e-08 Final line search alpha, max atom move = 0.5 4.02418e-08 Iterations, force evaluations = 470 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.006 | 7.006 | 7.006 | 0.0 | 93.88 Neigh | 0.070559 | 0.070559 | 0.070559 | 0.0 | 0.95 Comm | 0.0711 | 0.0711 | 0.0711 | 0.0 | 0.95 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.021443 | 0.021443 | 0.021443 | 0.0 | 0.29 Other | | 0.2931 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1328153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328153 -8.1711833 -8.1711833 3.1400709 -1.4541382 1.4919755 9.3823755 -8.1711833 0 1328200 -8.1712322 -8.1712322 -0.041634924 -0.24559319 -0.019476125 0.14016454 -8.1712322 0 1328300 -8.1712337 -8.1712337 -0.0074317232 -0.094157091 -0.1934518 0.26531372 -8.1712337 0 1328400 -8.171234 -8.171234 0.019188394 -0.04214863 0.016599681 0.083114131 -8.171234 0 1328500 -8.1712341 -8.1712341 0.067721166 0.1185225 0.062884832 0.021756167 -8.1712341 0 1328600 -8.1712342 -8.1712342 0.0099251149 0.01151356 0.014192568 0.0040692167 -8.1712342 0 1328700 -8.1712342 -8.1712342 0.0056289177 0.006014291 0.0047273883 0.0061450737 -8.1712342 0 1328800 -8.1712342 -8.1712342 0.0045377355 0.0018659251 0.0038971286 0.0078501528 -8.1712342 0 1328900 -8.1712342 -8.1712342 1.1757475e-05 -0.00020275983 -0.00019941209 0.00043744435 -8.1712342 0 1329000 -8.1712342 -8.1712342 3.0221016e-05 -4.3261091e-05 -3.8852022e-05 0.00017277616 -8.1712342 0 1329016 -8.1712342 -8.1712342 -6.5103216e-05 -0.00010478666 -0.00010127806 1.0755071e-05 -8.1712342 0 Loop time of 13.6643 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 = -8.17118327302 -8.17123423492 -8.17123423492 Force two-norm initial, final = 0.0264127 3.98152e-07 Force max component initial, final = 0.0252426 2.81969e-07 Final line search alpha, max atom move = 1 2.81969e-07 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.902 | 12.902 | 12.902 | 0.0 | 94.42 Neigh | 0.046088 | 0.046088 | 0.046088 | 0.0 | 0.34 Comm | 0.16608 | 0.16608 | 0.16608 | 0.0 | 1.22 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 0.01 Other | | 0.5481 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1329016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329016 -8.1703665 -8.1703665 1.7031133 -0.78339965 0.79868741 5.0940522 -8.1703665 0 1329100 -8.1703816 -8.1703816 -0.21844777 -0.094297171 -0.4148884 -0.14615774 -8.1703816 0 1329200 -8.1703818 -8.1703818 -0.0086471001 0.0032905632 -0.0046552189 -0.024576645 -8.1703818 0 1329300 -8.1703818 -8.1703818 -0.0013060166 -0.0040866865 -0.0016800199 0.0018486566 -8.1703818 0 1329381 -8.1703818 -8.1703818 4.5649524e-06 -5.4949329e-06 1.0314781e-05 8.8750087e-06 -8.1703818 0 Loop time of 5.79514 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17036649424 -8.17038180409 -8.17038180409 Force two-norm initial, final = 0.0143351 4.02314e-07 Force max component initial, final = 0.0137072 8.68075e-08 Final line search alpha, max atom move = 0.5 4.34037e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4034 | 5.4034 | 5.4034 | 0.0 | 93.24 Neigh | 0.0026457 | 0.0026457 | 0.0026457 | 0.0 | 0.05 Comm | 0.094871 | 0.094871 | 0.094871 | 0.0 | 1.64 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.01 Other | | 0.2933 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1329381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329381 -8.1702487 -8.1702487 0.28412097 -0.13023256 0.13549218 0.8471033 -8.1702487 0 1329400 -8.1702491 -8.1702491 -0.020822316 -0.029153715 -0.036856755 0.0035435222 -8.1702491 0 1329500 -8.1702491 -8.1702491 -0.0040656297 -0.0074920511 -0.00059247648 -0.0041123615 -8.1702491 0 1329600 -8.1702491 -8.1702491 -0.00023834929 -0.00013978843 -9.8359587e-05 -0.00047689984 -8.1702491 0 1329700 -8.1702491 -8.1702491 -2.8969076e-05 2.0537841e-05 2.4912404e-05 -0.00013235747 -8.1702491 0 1329746 -8.1702491 -8.1702491 4.276176e-06 -5.6633195e-06 -7.6570257e-07 1.925755e-05 -8.1702491 0 Loop time of 5.76132 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17024866118 -8.17024911248 -8.17024911248 Force two-norm initial, final = 0.00238845 7.11893e-08 Force max component initial, final = 0.0022796 5.18231e-08 Final line search alpha, max atom move = 0.5 2.59116e-08 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5408 | 5.5408 | 5.5408 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033406 | 0.033406 | 0.033406 | 0.0 | 0.58 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1862 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 1329746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329746 -8.1708299 -8.1708299 -1.1202323 0.47817149 -0.50604581 -3.3328225 -8.1708299 0 1329800 -8.1708363 -8.1708363 -0.04189853 -0.13997993 0.002246274 0.012038068 -8.1708363 0 1329900 -8.1708365 -8.1708365 -0.0026076672 -0.0030307659 -0.0016693943 -0.0031228413 -8.1708365 0 1330000 -8.1708365 -8.1708365 -0.00019222574 0.00083852272 -0.00062808335 -0.00078711658 -8.1708365 0 1330071 -8.1708365 -8.1708365 -0.00067394342 -0.00054019111 -0.0010855552 -0.00039608391 -8.1708365 0 Loop time of 5.14568 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17082994981 -8.17083651038 -8.17083651038 Force two-norm initial, final = 0.0093494 3.45059e-06 Force max component initial, final = 0.00896894 2.92118e-06 Final line search alpha, max atom move = 1 2.92118e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8473 | 4.8473 | 4.8473 | 0.0 | 94.20 Neigh | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.03 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 2.53 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.021079 | 0.021079 | 0.021079 | 0.0 | 0.41 Other | | 0.1457 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1330071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330071 -8.1721062 -8.1721062 -2.5201418 1.0106048 -1.1366149 -7.4344152 -8.1721062 0 1330100 -8.1721369 -8.1721369 0.11685542 0.27146032 0.19069954 -0.1115936 -8.1721369 0 1330200 -8.1721383 -8.1721383 -0.17977063 -0.20750112 -0.004197429 -0.32761334 -8.1721383 0 1330300 -8.1721389 -8.1721389 0.038818326 0.083375054 0.19255848 -0.15947856 -8.1721389 0 1330400 -8.1721393 -8.1721393 -0.0041996932 -0.1164519 0.079907001 0.023945816 -8.1721393 0 1330500 -8.1721395 -8.1721395 0.0031758109 0.0074696889 -0.019329918 0.021387662 -8.1721395 0 1330600 -8.1721395 -8.1721395 0.0038387921 0.0043286282 0.003664831 0.0035229172 -8.1721395 0 1330700 -8.1721395 -8.1721395 -0.00075649918 3.1380377e-05 -0.0015780944 -0.00072278353 -8.1721395 0 1330712 -8.1721395 -8.1721395 -6.1742309e-05 0.00041636981 -0.00050704528 -9.4551461e-05 -8.1721395 0 Loop time of 10.2071 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 = -8.17210623675 -8.17213948935 -8.17213948935 Force two-norm initial, final = 0.0208385 1.83502e-06 Force max component initial, final = 0.0200056 1.36427e-06 Final line search alpha, max atom move = 1 1.36427e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4983 | 9.4983 | 9.4983 | 0.0 | 93.06 Neigh | 0.0040889 | 0.0040889 | 0.0040889 | 0.0 | 0.04 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 1.03 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 0.5977 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1330712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330712 -8.1740721 -8.1740721 -3.8217715 1.5951052 -1.7877867 -11.272633 -8.1740721 0 1330800 -8.1741502 -8.1741502 0.045097661 0.070982494 0.027914015 0.036396474 -8.1741502 0 1330900 -8.1741504 -8.1741504 -0.0033010117 0.0047975817 -0.0034109934 -0.011289623 -8.1741504 0 1331000 -8.1741504 -8.1741504 0.039921708 0.07578206 0.035635409 0.0083476565 -8.1741504 0 1331100 -8.1741504 -8.1741504 -0.00088513464 -0.00076414782 -0.0035120657 0.0016208096 -8.1741504 0 1331200 -8.1741504 -8.1741504 -0.00088668755 -0.00025527334 -0.00087736526 -0.0015274241 -8.1741504 0 1331264 -8.1741504 -8.1741504 5.6695216e-05 5.9396081e-05 1.1986707e-05 9.8702861e-05 -8.1741504 0 Loop time of 8.81013 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 = -8.17407213659 -8.17415036576 -8.17415036576 Force two-norm initial, final = 0.0316503 3.40607e-07 Force max component initial, final = 0.0303302 2.65573e-07 Final line search alpha, max atom move = 1 2.65573e-07 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0206 | 8.0206 | 8.0206 | 0.0 | 91.04 Neigh | 0.06811 | 0.06811 | 0.06811 | 0.0 | 0.77 Comm | 0.23721 | 0.23721 | 0.23721 | 0.0 | 2.69 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.01 Other | | 0.4828 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 1331264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331264 -8.1767096 -8.1767096 -5.0569005 2.1030784 -2.4815316 -14.792248 -8.1767096 0 1331300 -8.1768413 -8.1768413 1.0560546 2.2684235 -1.3382072 2.2379474 -8.1768413 0 1331400 -8.1768475 -8.1768475 0.0021785736 -0.026625716 0.057082628 -0.023921191 -8.1768475 0 1331500 -8.1768476 -8.1768476 0.0029258255 0.004105663 0.0034867401 0.0011850734 -8.1768476 0 1331600 -8.1768476 -8.1768476 -0.0023270865 0.0017857156 -0.00034613046 -0.0084208447 -8.1768476 0 1331663 -8.1768476 -8.1768476 3.1620104e-05 -1.2753008e-05 5.877117e-05 4.884215e-05 -8.1768476 0 Loop time of 6.33221 on 1 procs for 399 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17670961675 -8.17684757406 -8.17684757406 Force two-norm initial, final = 0.0415994 2.55128e-07 Force max component initial, final = 0.0397925 1.58064e-07 Final line search alpha, max atom move = 0.5 7.90322e-08 Iterations, force evaluations = 399 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.876 | 5.876 | 5.876 | 0.0 | 92.80 Neigh | 0.0082314 | 0.0082314 | 0.0082314 | 0.0 | 0.13 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 2.11 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.017217 | 0.017217 | 0.017217 | 0.0 | 0.27 Other | | 0.2971 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331663 -8.1799692 -8.1799692 -6.0986176 2.6287185 -3.1307505 -17.793821 -8.1799692 0 1331700 -8.1801604 -8.1801604 -0.35865577 -1.2663292 0.84948942 -0.6591275 -8.1801604 0 1331800 -8.180173 -8.180173 0.042195713 0.026633444 0.030637115 0.069316579 -8.180173 0 1331900 -8.1801733 -8.1801733 -0.0055989968 0.0075309555 0.0018428158 -0.026170762 -8.1801733 0 1332000 -8.1801733 -8.1801733 0.00069724227 2.3528649e-05 -0.00026580404 0.0023340022 -8.1801733 0 1332100 -8.1801733 -8.1801733 0.00094471807 0.00081474489 0.00077580707 0.0012436022 -8.1801733 0 1332121 -8.1801733 -8.1801733 -0.00031295855 -0.00044392158 -0.00067553708 0.00018058302 -8.1801733 0 Loop time of 7.3134 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17996915357 -8.18017334258 -8.18017334258 Force two-norm initial, final = 0.0501484 2.24285e-06 Force max component initial, final = 0.047855 1.81633e-06 Final line search alpha, max atom move = 1 1.81633e-06 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7033 | 6.7033 | 6.7033 | 0.0 | 91.66 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 1.48 Comm | 0.18873 | 0.18873 | 0.18873 | 0.0 | 2.58 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.28 Modify | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.29 Other | | 0.2711 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332121 -8.1837316 -8.1837316 -6.8430476 3.1517014 -3.7176485 -19.963196 -8.1837316 0 1332200 -8.1839917 -8.1839917 -0.11656344 0.08075944 -0.32448645 -0.10596331 -8.1839917 0 1332300 -8.1839933 -8.1839933 -0.07137702 -0.12074059 -0.088758 -0.0046324706 -8.1839933 0 1332400 -8.1839938 -8.1839938 -0.024505131 -0.051025844 0.022090573 -0.044580123 -8.1839938 0 1332500 -8.1839939 -8.1839939 0.022541759 0.03544204 -0.013507695 0.045690931 -8.1839939 0 1332600 -8.183994 -8.183994 -0.0011488091 0.0020932337 0.0063218805 -0.011861542 -8.183994 0 1332700 -8.183994 -8.183994 -0.00066482942 -0.0025559285 -0.00013019082 0.0006916311 -8.183994 0 1332800 -8.183994 -8.183994 0.0018500467 0.0035007889 0.0015054728 0.00054387855 -8.183994 0 1332900 -8.183994 -8.183994 -0.00022356162 -0.00047648932 -0.0001288309 -6.5364648e-05 -8.183994 0 1332975 -8.183994 -8.183994 -1.1045792e-06 -8.9641687e-07 -1.2669935e-06 -1.1503271e-06 -8.183994 0 Loop time of 13.6274 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18373157148 -8.18399399948 -8.18399399948 Force two-norm initial, final = 0.0564435 7.04581e-09 Force max component initial, final = 0.0536732 3.40551e-09 Final line search alpha, max atom move = 1 3.40551e-09 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 90.73 Neigh | 0.15494 | 0.15494 | 0.15494 | 0.0 | 1.14 Comm | 0.29332 | 0.29332 | 0.29332 | 0.0 | 2.15 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.01 Other | | 0.8128 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1332975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332975 -8.187759 -8.187759 -7.1202002 3.6415187 -4.2257115 -20.776408 -8.187759 0 1333000 -8.1880249 -8.1880249 0.065034331 1.0961733 -1.4123766 0.51130624 -8.1880249 0 1333100 -8.1880483 -8.1880483 0.099979913 0.10010984 0.0089335645 0.19089633 -8.1880483 0 1333200 -8.1880484 -8.1880484 -0.0011413727 0.0087329125 -0.0002217239 -0.011935307 -8.1880484 0 1333300 -8.1880484 -8.1880484 0.015788951 0.029891205 0.010193044 0.0072826023 -8.1880484 0 1333400 -8.1880484 -8.1880484 0.0040364632 0.0024725668 0.0022068363 0.0074299866 -8.1880484 0 1333500 -8.1880484 -8.1880484 -0.0022863716 -0.0027525226 -0.00014391361 -0.0039626786 -8.1880484 0 1333600 -8.1880484 -8.1880484 0.0031212433 0.003141988 0.001413362 0.00480838 -8.1880484 0 1333671 -8.1880484 -8.1880484 0.00020432354 0.00036685165 0.00055953332 -0.00031341435 -8.1880484 0 Loop time of 11.1108 on 1 procs for 696 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 = -8.18775899932 -8.18804841036 -8.18804841036 Force two-norm initial, final = 0.0590807 2.00171e-06 Force max component initial, final = 0.0558411 1.50348e-06 Final line search alpha, max atom move = 1 1.50348e-06 Iterations, force evaluations = 696 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.253 | 10.253 | 10.253 | 0.0 | 92.28 Neigh | 0.092366 | 0.092366 | 0.092366 | 0.0 | 0.83 Comm | 0.26326 | 0.26326 | 0.26326 | 0.0 | 2.37 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.01 Other | | 0.5005 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1333671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333671 -8.1916264 -8.1916264 -6.6885911 3.9738788 -4.5791746 -19.460477 -8.1916264 0 1333700 -8.1918681 -8.1918681 0.092595147 -0.099317057 0.25776903 0.11933347 -8.1918681 0 1333800 -8.1918833 -8.1918833 0.085460525 0.15615588 -0.089154254 0.18937995 -8.1918833 0 1333900 -8.1918834 -8.1918834 0.0070138215 0.0044475705 0.0051000089 0.011493885 -8.1918834 0 1334000 -8.1918834 -8.1918834 0.00047887008 0.00023071853 0.00082578856 0.00038010315 -8.1918834 0 1334100 -8.1918834 -8.1918834 0.00014562363 0.00025189707 0.00032591719 -0.00014094336 -8.1918834 0 1334185 -8.1918834 -8.1918834 -5.05e-05 -4.8017693e-05 -8.048325e-05 -2.2999058e-05 -8.1918834 0 Loop time of 8.18082 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 = -8.19162635467 -8.1918834354 -8.1918834354 Force two-norm initial, final = 0.0559603 2.59689e-07 Force max component initial, final = 0.0522866 2.16199e-07 Final line search alpha, max atom move = 1 2.16199e-07 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9035 | 7.9035 | 7.9035 | 0.0 | 96.61 Neigh | 0.0091951 | 0.0091951 | 0.0091951 | 0.0 | 0.11 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 0.24 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.2477 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334185 -8.1946725 -8.1946725 -5.1157601 4.2836862 -4.6251725 -15.005794 -8.1946725 0 1334200 -8.1947993 -8.1947993 -0.41412344 -1.209787 1.7623251 -1.7949084 -8.1947993 0 1334300 -8.1948218 -8.1948218 -0.34868183 -1.1039904 -0.10893789 0.16688285 -8.1948218 0 1334400 -8.1948255 -8.1948255 -0.03600083 0.095905256 0.04897127 -0.25287901 -8.1948255 0 1334500 -8.1948259 -8.1948259 -0.075457672 0.027214574 -0.035365645 -0.21822194 -8.1948259 0 1334600 -8.1948261 -8.1948261 0.013089327 0.021718845 -0.0059904344 0.023539572 -8.1948261 0 1334700 -8.1948262 -8.1948262 0.0038649565 0.015384127 -0.013864532 0.010075275 -8.1948262 0 1334800 -8.1948262 -8.1948262 0.0003699836 0.0012932919 -0.00027102627 8.7685192e-05 -8.1948262 0 1334900 -8.1948262 -8.1948262 3.6796691e-05 -8.729978e-05 0.00012425996 7.3429889e-05 -8.1948262 0 1335000 -8.1948262 -8.1948262 -3.1431482e-06 -1.0133811e-05 7.4407797e-06 -6.7364134e-06 -8.1948262 0 1335100 -8.1948262 -8.1948262 4.8997831e-07 4.2317378e-07 6.84404e-07 3.6235716e-07 -8.1948262 0 1335132 -8.1948262 -8.1948262 -8.05919e-08 3.1518503e-07 -3.4268803e-07 -2.142727e-07 -8.1948262 0 Loop time of 15.047 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 = -8.19467245395 -8.19482616749 -8.19482616749 Force two-norm initial, final = 0.044628 1.40102e-09 Force max component initial, final = 0.0403053 9.20361e-10 Final line search alpha, max atom move = 1 9.20361e-10 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.2 | 14.2 | 14.2 | 0.0 | 94.37 Neigh | 0.064889 | 0.064889 | 0.064889 | 0.0 | 0.43 Comm | 0.20206 | 0.20206 | 0.20206 | 0.0 | 1.34 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.022433 | 0.022433 | 0.022433 | 0.0 | 0.15 Other | | 0.5572 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1335132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335132 -8.1960638 -8.1960638 -2.1857431 4.3583475 -4.2224222 -6.6931547 -8.1960638 0 1335200 -8.1960947 -8.1960947 -0.027101436 -0.00020210697 -0.10182148 0.020719282 -8.1960947 0 1335300 -8.1960952 -8.1960952 -0.019501165 -0.013464792 -0.051236977 0.0061982744 -8.1960952 0 1335400 -8.1960953 -8.1960953 0.024593129 0.042013079 0.007521151 0.024245157 -8.1960953 0 1335500 -8.1960953 -8.1960953 -0.0017381051 0.00080197246 -0.012184725 0.0061684375 -8.1960953 0 1335600 -8.1960953 -8.1960953 0.00052016911 0.00048262764 0.0026120675 -0.0015341878 -8.1960953 0 1335700 -8.1960953 -8.1960953 -0.0005800069 -0.0012989846 -0.00077882336 0.0003377872 -8.1960953 0 1335800 -8.1960953 -8.1960953 3.6216754e-05 8.4052787e-05 2.1837778e-05 2.7596965e-06 -8.1960953 0 1335809 -8.1960953 -8.1960953 -1.7600092e-05 2.2193725e-06 -2.4010282e-05 -3.1009366e-05 -8.1960953 0 Loop time of 10.7548 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19606377478 -8.19609534408 -8.19609534408 Force two-norm initial, final = 0.0245971 1.06647e-07 Force max component initial, final = 0.0179737 8.3275e-08 Final line search alpha, max atom move = 1 8.3275e-08 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 93.76 Neigh | 0.0053182 | 0.0053182 | 0.0053182 | 0.0 | 0.05 Comm | 0.17642 | 0.17642 | 0.17642 | 0.0 | 1.64 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.01 Other | | 0.4879 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1335809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335809 -8.1950954 -8.1950954 1.8993532 4.0459105 -3.361287 5.0134362 -8.1950954 0 1335900 -8.1951119 -8.1951119 -0.015342534 -0.026662262 -0.024276753 0.0049114128 -8.1951119 0 1336000 -8.1951119 -8.1951119 -0.002747142 -8.8965958e-05 -0.0011369547 -0.0070155054 -8.1951119 0 1336100 -8.1951119 -8.1951119 -0.00026972453 -0.00056983868 -0.00040625811 0.0001669232 -8.1951119 0 1336179 -8.1951119 -8.1951119 -6.2436253e-07 2.1326616e-05 3.2849795e-05 -5.6049499e-05 -8.1951119 0 Loop time of 5.88226 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19509541815 -8.19511191179 -8.19511191179 Force two-norm initial, final = 0.0197422 2.83213e-07 Force max component initial, final = 0.0134617 1.50498e-07 Final line search alpha, max atom move = 0.5 7.52492e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6286 | 5.6286 | 5.6286 | 0.0 | 95.69 Neigh | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.02 Comm | 0.054612 | 0.054612 | 0.054612 | 0.0 | 0.93 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.01 Other | | 0.1968 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1336179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336179 -8.1916702 -8.1916702 6.4148699 3.3651411 -2.1165998 17.996068 -8.1916702 0 1336200 -8.1918349 -8.1918349 -1.5436909 -4.7875136 0.79559767 -0.63915666 -8.1918349 0 1336300 -8.1918609 -8.1918609 0.27576235 0.41001722 0.080682322 0.33658752 -8.1918609 0 1336400 -8.1918615 -8.1918615 0.013766102 0.12230117 -0.12317446 0.042171593 -8.1918615 0 1336500 -8.1918618 -8.1918618 -0.01435635 0.0067676238 -0.086127101 0.036290427 -8.1918618 0 1336600 -8.1918619 -8.1918619 -0.019949995 0.015257941 -0.0037733083 -0.071334616 -8.1918619 0 1336700 -8.191862 -8.191862 0.0015544914 -0.00089083627 0.0066646452 -0.0011103348 -8.191862 0 1336800 -8.191862 -8.191862 0.0046690212 0.007834742 -0.00045331291 0.0066256345 -8.191862 0 1336873 -8.191862 -8.191862 0.00043523119 0.00071314813 0.00037282421 0.00021972123 -8.191862 0 Loop time of 11.0491 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19167021357 -8.19186196541 -8.19186196541 Force two-norm initial, final = 0.0506552 2.2457e-06 Force max component initial, final = 0.0483255 1.91555e-06 Final line search alpha, max atom move = 1 1.91555e-06 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.413 | 10.413 | 10.413 | 0.0 | 94.24 Neigh | 0.020366 | 0.020366 | 0.020366 | 0.0 | 0.18 Comm | 0.18529 | 0.18529 | 0.18529 | 0.0 | 1.68 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.01 Other | | 0.4288 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1336873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336873 -8.1864532 -8.1864532 10.068535 2.2441079 -0.92125844 28.882754 -8.1864532 0 1336900 -8.1868808 -8.1868808 1.4231804 2.0291483 1.5065342 0.73385876 -8.1868808 0 1337000 -8.1869118 -8.1869118 0.097893535 0.043796995 0.52592165 -0.27603804 -8.1869118 0 1337100 -8.1869149 -8.1869149 -0.021038517 0.1725735 -0.023430054 -0.21225899 -8.1869149 0 1337200 -8.1869176 -8.1869176 -0.23199039 -0.53354895 -0.21298093 0.050558717 -8.1869176 0 1337300 -8.1869206 -8.1869206 0.081925017 0.098848137 0.091426087 0.055500827 -8.1869206 0 1337400 -8.1869207 -8.1869207 0.018842876 0.019711003 0.020491724 0.0163259 -8.1869207 0 1337500 -8.1869207 -8.1869207 0.00029666514 0.0002123164 0.00019749246 0.00048018656 -8.1869207 0 1337582 -8.1869207 -8.1869207 3.9412518e-08 6.1536429e-07 5.592336e-07 -1.0563603e-06 -8.1869207 0 Loop time of 11.3326 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18645321563 -8.18692068799 -8.18692068799 Force two-norm initial, final = 0.0797302 1.54027e-08 Force max component initial, final = 0.0775796 3.29747e-09 Final line search alpha, max atom move = 0.5 1.64873e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 94.54 Neigh | 0.032532 | 0.032532 | 0.032532 | 0.0 | 0.29 Comm | 0.17014 | 0.17014 | 0.17014 | 0.0 | 1.50 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.19 Other | | 0.3938 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1337582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337582 -8.1804287 -8.1804287 12.1705 0.97571259 0.028110336 35.507676 -8.1804287 0 1337600 -8.1810108 -8.1810108 0.78355886 0.78284403 0.7491069 0.81872565 -8.1810108 0 1337700 -8.181106 -8.181106 0.037109843 -0.0040150948 0.060404167 0.054940456 -8.181106 0 1337800 -8.1811064 -8.1811064 -0.0073572476 -0.021815088 0.0051676849 -0.0054243397 -8.1811064 0 1337900 -8.1811065 -8.1811065 -0.0012736667 -0.0028118904 0.00070959264 -0.0017187022 -8.1811065 0 1338000 -8.1811065 -8.1811065 0.00017800696 0.00020734767 0.00014751226 0.00017916096 -8.1811065 0 1338053 -8.1811065 -8.1811065 0.00012204536 0.00020948911 3.9897388e-05 0.00011674958 -8.1811065 0 Loop time of 7.56367 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 = -8.18042865123 -8.18110649506 -8.18110649506 Force two-norm initial, final = 0.0977101 6.63953e-07 Force max component initial, final = 0.0954123 5.6326e-07 Final line search alpha, max atom move = 1 5.6326e-07 Iterations, force evaluations = 471 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0466 | 7.0466 | 7.0466 | 0.0 | 93.16 Neigh | 0.054091 | 0.054091 | 0.054091 | 0.0 | 0.72 Comm | 0.13646 | 0.13646 | 0.13646 | 0.0 | 1.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.3253 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1338053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338053 -8.1743872 -8.1743872 12.666166 -0.30180178 0.61291941 37.687381 -8.1743872 0 1338100 -8.1751036 -8.1751036 2.2071084 2.2202539 3.4788836 0.92218752 -8.1751036 0 1338200 -8.175132 -8.175132 -0.17954068 -0.17198309 -0.13875962 -0.22787934 -8.175132 0 1338300 -8.1751321 -8.1751321 0.039129148 0.050166935 0.034180022 0.033040488 -8.1751321 0 1338400 -8.1751321 -8.1751321 0.010502857 0.0031145933 -0.0067261992 0.035120176 -8.1751321 0 1338500 -8.1751322 -8.1751322 -0.0042432509 -0.01102764 -0.0075527521 0.0058506397 -8.1751322 0 1338600 -8.1751322 -8.1751322 0.0016175705 0.0010777538 0.0014603316 0.0023146263 -8.1751322 0 1338700 -8.1751322 -8.1751322 7.4945169e-06 3.6348785e-05 1.8675017e-05 -3.2540252e-05 -8.1751322 0 1338764 -8.1751322 -8.1751322 1.8768528e-08 4.7006274e-06 -6.1915971e-06 1.5472753e-06 -8.1751322 0 Loop time of 11.3285 on 1 procs for 711 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 = -8.17438721868 -8.17513216571 -8.17513216571 Force two-norm initial, final = 0.103676 2.31977e-08 Force max component initial, final = 0.101319 1.66535e-08 Final line search alpha, max atom move = 0.5 8.32677e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 93.50 Neigh | 0.11499 | 0.11499 | 0.11499 | 0.0 | 1.02 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 1.07 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.01 Other | | 0.4987 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1338764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338764 -8.1687765 -8.1687765 12.150004 -1.1145739 0.89376352 36.670822 -8.1687765 0 1338800 -8.169415 -8.169415 -3.2961928 -6.7304516 0.95651892 -4.1146458 -8.169415 0 1338900 -8.1694717 -8.1694717 -0.14947104 0.011019949 -0.26185505 -0.197578 -8.1694717 0 1339000 -8.169473 -8.169473 0.001726056 0.014882011 -0.02800258 0.018298737 -8.169473 0 1339100 -8.1694732 -8.1694732 0.019152993 0.0297191 0.014900254 0.012839623 -8.1694732 0 1339200 -8.1694732 -8.1694732 -0.0010637768 -0.0097618767 0.0016523988 0.0049181473 -8.1694732 0 1339300 -8.1694732 -8.1694732 -0.0014391513 -0.00084094993 -0.0031336301 -0.00034287375 -8.1694732 0 1339400 -8.1694732 -8.1694732 -0.00038237421 -0.00053250718 -0.0001333164 -0.00048129904 -8.1694732 0 1339473 -8.1694732 -8.1694732 -2.166422e-07 2.6295495e-06 5.6427445e-06 -8.9222207e-06 -8.1694732 0 Loop time of 11.3073 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1687764905 -8.16947317766 -8.16947317766 Force two-norm initial, final = 0.100924 1.60341e-07 Force max component initial, final = 0.0986392 2.87847e-08 Final line search alpha, max atom move = 0.5 1.43923e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 92.39 Neigh | 0.014428 | 0.014428 | 0.014428 | 0.0 | 0.13 Comm | 0.20669 | 0.20669 | 0.20669 | 0.0 | 1.83 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.16 Other | | 0.6211 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1339473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339473 -8.1638007 -8.1638007 11.029927 -1.5580612 0.97303472 33.674807 -8.1638007 0 1339500 -8.1643472 -8.1643472 0.29004332 0.47673482 0.11946618 0.27392896 -8.1643472 0 1339600 -8.1643863 -8.1643863 -0.21231433 -0.21719893 -0.16026827 -0.25947578 -8.1643863 0 1339700 -8.1643867 -8.1643867 -0.016951605 -0.048150044 0.015132806 -0.017837577 -8.1643867 0 1339800 -8.1643868 -8.1643868 -0.0017964857 -0.0071386086 0.0089851361 -0.0072359845 -8.1643868 0 1339900 -8.1643868 -8.1643868 -0.0099448334 -0.014569353 -0.014123359 -0.0011417883 -8.1643868 0 1339905 -8.1643868 -8.1643868 0.0012595777 0.00076220123 0.00091328924 0.0021032425 -8.1643868 0 Loop time of 6.87406 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16380066691 -8.16438680281 -8.16438680281 Force two-norm initial, final = 0.0927329 7.24878e-06 Force max component initial, final = 0.0906289 5.66032e-06 Final line search alpha, max atom move = 1 5.66032e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1628 | 6.1628 | 6.1628 | 0.0 | 89.65 Neigh | 0.050163 | 0.050163 | 0.050163 | 0.0 | 0.73 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 2.20 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.31 Other | | 0.4884 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 1339905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339905 -8.1595308 -8.1595308 9.613241 -1.7160386 0.93635902 29.619403 -8.1595308 0 1340000 -8.1599853 -8.1599853 0.85145249 0.36110556 0.12591582 2.0673361 -8.1599853 0 1340100 -8.1599866 -8.1599866 -0.054960011 -0.073005432 0.0048197083 -0.096694311 -8.1599866 0 1340200 -8.1599866 -8.1599866 -0.0055715935 0.0086877006 -0.041630613 0.016228132 -8.1599866 0 1340300 -8.1599866 -8.1599866 -0.00018952815 -0.00032946483 -2.179887e-05 -0.00021732075 -8.1599866 0 1340400 -8.1599866 -8.1599866 2.431303e-06 4.2595924e-06 -5.3404491e-06 8.3747656e-06 -8.1599866 0 1340500 -8.1599866 -8.1599866 1.2027404e-06 2.9114986e-06 4.9993242e-07 1.9679019e-07 -8.1599866 0 1340600 -8.1599866 -8.1599866 -1.6941161e-08 -2.5009629e-08 -7.28185e-09 -1.8532003e-08 -8.1599866 0 1340700 -8.1599866 -8.1599866 8.9399687e-12 -2.8051288e-10 1.8739913e-10 1.1993365e-10 -8.1599866 0 1340744 -8.1599866 -8.1599866 3.4535883e-11 4.794702e-11 4.2275612e-11 1.3385019e-11 -8.1599866 0 Loop time of 13.3676 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15953083973 -8.1599866308 -8.1599866308 Force two-norm initial, final = 0.0816132 3.17167e-13 Force max component initial, final = 0.0797551 1.29172e-13 Final line search alpha, max atom move = 1 1.29172e-13 Iterations, force evaluations = 839 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.598 | 12.598 | 12.598 | 0.0 | 94.25 Neigh | 0.063516 | 0.063516 | 0.063516 | 0.0 | 0.48 Comm | 0.18235 | 0.18235 | 0.18235 | 0.0 | 1.36 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 0.5213 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 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 : 1340744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340744 -8.1559734 -8.1559734 8.0928736 -1.6600229 0.83741861 25.101225 -8.1559734 0 1340800 -8.1562883 -8.1562883 -0.76601146 0.26399222 -1.9835376 -0.578489 -8.1562883 0 1340900 -8.1563015 -8.1563015 0.10287074 0.30095759 -0.14117623 0.14883087 -8.1563015 0 1341000 -8.1563032 -8.1563032 0.082280916 0.16456998 -0.0028659787 0.085138742 -8.1563032 0 1341100 -8.1563039 -8.1563039 -0.014670218 -0.030749226 -0.11008288 0.096821447 -8.1563039 0 1341200 -8.1563041 -8.1563041 0.0026644048 0.0023719178 -0.002966767 0.0085880635 -8.1563041 0 1341300 -8.1563041 -8.1563041 0.01614415 0.047078895 -0.0010189986 0.0023725543 -8.1563041 0 1341400 -8.1563041 -8.1563041 5.5059985e-05 4.1488679e-05 0.00024275446 -0.00011906319 -8.1563041 0 1341455 -8.1563041 -8.1563041 -6.2303785e-08 9.265595e-07 -4.9720824e-05 4.8607353e-05 -8.1563041 0 Loop time of 11.2682 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15597344569 -8.15630408412 -8.15630408412 Force two-norm initial, final = 0.0691981 1.96614e-07 Force max component initial, final = 0.0676204 1.33992e-07 Final line search alpha, max atom move = 0.5 6.69959e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.354 | 10.354 | 10.354 | 0.0 | 91.88 Neigh | 0.02313 | 0.02313 | 0.02313 | 0.0 | 0.21 Comm | 0.23467 | 0.23467 | 0.23467 | 0.0 | 2.08 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.01 Other | | 0.6552 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 1341455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341455 -8.153107 -8.153107 6.5405314 -1.5111928 0.69967402 20.433113 -8.153107 0 1341500 -8.153316 -8.153316 -0.049599043 0.48333727 -0.25653037 -0.37560403 -8.153316 0 1341600 -8.1533253 -8.1533253 0.0023757048 0.17742692 -0.25637986 0.086080052 -8.1533253 0 1341700 -8.1533271 -8.1533271 0.10188201 -0.067516919 0.20549938 0.16766358 -8.1533271 0 1341800 -8.1533283 -8.1533283 -0.046540187 -0.23317444 0.082855118 0.01069876 -8.1533283 0 1341900 -8.1533288 -8.1533288 0.043002662 0.018026626 0.1487469 -0.037765545 -8.1533288 0 1342000 -8.1533289 -8.1533289 0.074147693 0.08555268 0.085391091 0.051499308 -8.1533289 0 1342100 -8.153329 -8.153329 0.012220531 -0.0084939815 0.0060393017 0.039116273 -8.153329 0 1342200 -8.153329 -8.153329 -0.011899858 -0.020618497 -0.01171449 -0.0033665855 -8.153329 0 1342300 -8.153329 -8.153329 2.1664341e-05 0.00017142793 6.8731411e-05 -0.00017516632 -8.153329 0 1342400 -8.153329 -8.153329 2.3701694e-06 2.4375173e-07 2.0299899e-06 4.8367667e-06 -8.153329 0 1342500 -8.153329 -8.153329 -2.4048504e-06 7.062065e-07 -5.1355928e-06 -2.7851648e-06 -8.153329 0 1342600 -8.153329 -8.153329 5.9802444e-08 7.6082297e-08 9.7579298e-08 5.7457365e-09 -8.153329 0 1342700 -8.153329 -8.153329 -1.8519794e-09 -1.4031456e-09 -1.8133289e-09 -2.3394637e-09 -8.153329 0 1342787 -8.153329 -8.153329 1.0000908e-12 1.0556517e-11 2.1845293e-11 -2.9401537e-11 -8.153329 0 Loop time of 21.1419 on 1 procs for 1332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15310701071 -8.15332899512 -8.15332899512 Force two-norm initial, final = 0.0563602 2.04627e-13 Force max component initial, final = 0.0550671 7.92373e-14 Final line search alpha, max atom move = 1 7.92373e-14 Iterations, force evaluations = 1332 2661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.768 | 19.768 | 19.768 | 0.0 | 93.50 Neigh | 0.04905 | 0.04905 | 0.04905 | 0.0 | 0.23 Comm | 0.31506 | 0.31506 | 0.31506 | 0.0 | 1.49 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.02325 | 0.02325 | 0.02325 | 0.0 | 0.11 Other | | 0.9861 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1342787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342787 -8.1508979 -8.1508979 4.9899989 -1.3250771 0.5387527 15.756321 -8.1508979 0 1342800 -8.1510047 -8.1510047 -0.26563896 -0.60542333 -0.2346207 0.043127163 -8.1510047 0 1342900 -8.1510284 -8.1510284 0.14281236 -0.50367449 0.69826817 0.23384339 -8.1510284 0 1343000 -8.151032 -8.151032 0.10412916 0.25416409 0.36111196 -0.30288857 -8.151032 0 1343100 -8.1510324 -8.1510324 -0.0050859625 0.077013439 -0.13220278 0.039931455 -8.1510324 0 1343200 -8.1510325 -8.1510325 0.022235687 0.025282883 0.026967752 0.014456425 -8.1510325 0 1343300 -8.1510325 -8.1510325 -0.0093054881 0.0037783725 -0.022058295 -0.0096365421 -8.1510325 0 1343400 -8.1510325 -8.1510325 0.00053920578 -0.016475166 0.0076130105 0.010479773 -8.1510325 0 1343500 -8.1510325 -8.1510325 0.033778497 0.02931681 0.011559766 0.060458915 -8.1510325 0 1343600 -8.1510325 -8.1510325 0.0015936793 -0.013758724 -0.002311287 0.020851049 -8.1510325 0 1343700 -8.1510325 -8.1510325 -1.2698535e-05 -6.9436443e-05 -3.294074e-05 6.4281577e-05 -8.1510325 0 1343800 -8.1510325 -8.1510325 -1.2488934e-06 -2.9894019e-06 -1.9954539e-06 1.2381756e-06 -8.1510325 0 1343895 -8.1510325 -8.1510325 4.7470165e-11 3.0027701e-08 -1.8589663e-08 -1.1295628e-08 -8.1510325 0 Loop time of 17.5944 on 1 procs for 1108 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15089793745 -8.15103252696 -8.15103252696 Force two-norm initial, final = 0.0434988 1.00181e-10 Force max component initial, final = 0.0424775 8.0975e-11 Final line search alpha, max atom move = 1 8.0975e-11 Iterations, force evaluations = 1108 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.564 | 16.564 | 16.564 | 0.0 | 94.14 Neigh | 0.061979 | 0.061979 | 0.061979 | 0.0 | 0.35 Comm | 0.21721 | 0.21721 | 0.21721 | 0.0 | 1.23 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.25 Other | | 0.7076 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343895 -8.1493153 -8.1493153 3.5922143 -0.96315589 0.40425936 11.335539 -8.1493153 0 1343900 -8.1493571 -8.1493571 -9.8024913 -8.5493004 -7.6318663 -13.226307 -8.1493571 0 1344000 -8.1493858 -8.1493858 -0.010126622 -0.054257978 -0.088224902 0.11210301 -8.1493858 0 1344100 -8.1493859 -8.1493859 -0.058771612 -0.042322197 -0.10289713 -0.031095506 -8.1493859 0 1344200 -8.149386 -8.149386 -0.0069197677 -0.0039484455 -0.0055674662 -0.011243392 -8.149386 0 1344300 -8.149386 -8.149386 0.00057661774 0.00044300791 0.0020968733 -0.000810028 -8.149386 0 1344400 -8.149386 -8.149386 -0.0052789577 -0.0036502813 -0.0079841758 -0.004202416 -8.149386 0 1344500 -8.149386 -8.149386 1.0686873e-05 -6.8944856e-07 1.2292921e-05 2.0457147e-05 -8.149386 0 1344521 -8.149386 -8.149386 8.3951405e-07 9.6579372e-07 5.7985538e-08 1.4947629e-06 -8.149386 0 Loop time of 9.93322 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1493152506 -8.14938596472 -8.14938596472 Force two-norm initial, final = 0.0312966 6.61444e-09 Force max component initial, final = 0.0305676 4.03083e-09 Final line search alpha, max atom move = 1 4.03083e-09 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2715 | 9.2715 | 9.2715 | 0.0 | 93.34 Neigh | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.22 Comm | 0.19428 | 0.19428 | 0.19428 | 0.0 | 1.96 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.01 Other | | 0.4442 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 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 : 1344521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344521 -8.1483365 -8.1483365 2.2246347 -0.6059862 0.2711976 7.0086928 -8.1483365 0 1344600 -8.1483631 -8.1483631 0.22200942 0.082919166 0.32098894 0.26212015 -8.1483631 0 1344700 -8.1483636 -8.1483636 -0.015599984 -0.02883356 0.038884633 -0.056851025 -8.1483636 0 1344800 -8.1483638 -8.1483638 -0.010662992 -0.069168398 0.0063878097 0.030791611 -8.1483638 0 1344900 -8.148364 -8.148364 0.056944417 0.042767737 0.10272786 0.025337652 -8.148364 0 1345000 -8.1483641 -8.1483641 0.0022445632 -0.00026897251 0.0023710499 0.0046316123 -8.1483641 0 1345100 -8.1483641 -8.1483641 -0.00036547729 -0.00034547937 -0.0011285894 0.00037763693 -8.1483641 0 1345200 -8.1483641 -8.1483641 -0.00022360742 -6.4607356e-05 -0.00026151534 -0.00034469956 -8.1483641 0 1345300 -8.1483641 -8.1483641 7.9167751e-06 1.5048749e-07 9.0436855e-06 1.4556152e-05 -8.1483641 0 1345348 -8.1483641 -8.1483641 6.1759624e-06 -2.1649203e-05 4.3665325e-05 -3.4882348e-06 -8.1483641 0 Loop time of 13.0747 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 = -8.14833647837 -8.14836406111 -8.14836406111 Force two-norm initial, final = 0.0193572 1.33284e-07 Force max component initial, final = 0.0189035 1.17785e-07 Final line search alpha, max atom move = 1 1.17785e-07 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.519 | 12.519 | 12.519 | 0.0 | 95.75 Neigh | 0.044907 | 0.044907 | 0.044907 | 0.0 | 0.34 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 1.14 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.042424 | 0.042424 | 0.042424 | 0.0 | 0.32 Other | | 0.3193 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1345348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345348 -8.1479397 -8.1479397 0.87883918 -0.29522669 0.12140122 2.810343 -8.1479397 0 1345400 -8.1479441 -8.1479441 -0.20958242 -0.3322059 -0.087156415 -0.20938496 -8.1479441 0 1345500 -8.1479443 -8.1479443 0.018931835 0.053199402 -0.010374555 0.013970658 -8.1479443 0 1345600 -8.1479443 -8.1479443 0.0043779345 0.0083312702 -7.738686e-05 0.0048799201 -8.1479443 0 1345700 -8.1479443 -8.1479443 0.00053583278 0.00043560069 0.00031864972 0.00085324792 -8.1479443 0 1345800 -8.1479443 -8.1479443 -0.00031884842 -0.00049103816 -0.00013948631 -0.0003260208 -8.1479443 0 1345860 -8.1479443 -8.1479443 7.4832672e-05 8.7720971e-05 3.1794258e-05 0.00010498279 -8.1479443 0 Loop time of 8.08857 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14793970612 -8.1479442934 -8.1479442934 Force two-norm initial, final = 0.00778014 4.47435e-07 Force max component initial, final = 0.00758085 2.83189e-07 Final line search alpha, max atom move = 1 2.83189e-07 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.712 | 7.712 | 7.712 | 0.0 | 95.34 Neigh | 0.023027 | 0.023027 | 0.023027 | 0.0 | 0.28 Comm | 0.059633 | 0.059633 | 0.059633 | 0.0 | 0.74 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.01 Other | | 0.2926 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1345860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345860 -8.1481158 -8.1481158 -0.40752994 0.047237995 -0.026196578 -1.2436312 -8.1481158 0 1345900 -8.1481166 -8.1481166 -0.076824465 -0.064034388 -0.052499769 -0.11393924 -8.1481166 0 1346000 -8.1481166 -8.1481166 -0.00061533448 -0.0020188291 -0.00099396163 0.0011667873 -8.1481166 0 1346100 -8.1481166 -8.1481166 0.00081430428 0.00034204482 0.00062816509 0.0014727029 -8.1481166 0 1346200 -8.1481166 -8.1481166 0.00043068641 0.00062961844 0.00054525775 0.00011718304 -8.1481166 0 1346300 -8.1481166 -8.1481166 9.6788003e-06 3.2698473e-05 -3.7248614e-06 6.2789743e-08 -8.1481166 0 1346348 -8.1481166 -8.1481166 2.000346e-06 -1.5104386e-06 6.2466148e-06 1.2648617e-06 -8.1481166 0 Loop time of 7.67433 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 = -8.14811576685 -8.14811661211 -8.14811661211 Force two-norm initial, final = 0.00341676 2.16123e-08 Force max component initial, final = 0.00335484 1.68506e-08 Final line search alpha, max atom move = 1 1.68506e-08 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.406 | 7.406 | 7.406 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038083 | 0.038083 | 0.038083 | 0.0 | 0.50 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.01 Other | | 0.2291 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346348 -8.1488739 -8.1488739 -1.6819638 0.33783186 -0.18898836 -5.1947348 -8.1488739 0 1346400 -8.148889 -8.148889 -0.029416537 -0.11688536 -0.011394048 0.040029798 -8.148889 0 1346500 -8.1488895 -8.1488895 -0.027705522 -0.10228306 0.040804759 -0.021638269 -8.1488895 0 1346600 -8.1488896 -8.1488896 -0.01924926 0.016483468 0.002538661 -0.076769911 -8.1488896 0 1346700 -8.1488896 -8.1488896 -0.0011959663 0.0020703803 -0.0028357666 -0.0028225127 -8.1488896 0 1346800 -8.1488896 -8.1488896 -0.0017015289 -0.0015636076 -0.0017710605 -0.0017699186 -8.1488896 0 1346861 -8.1488896 -8.1488896 -0.00043691657 -0.00014604029 -0.00057336091 -0.00059134851 -8.1488896 0 Loop time of 8.05716 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 = -8.14887385274 -8.14888956911 -8.14888956911 Force two-norm initial, final = 0.0143157 2.32321e-06 Force max component initial, final = 0.0140131 1.59519e-06 Final line search alpha, max atom move = 1 1.59519e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7276 | 7.7276 | 7.7276 | 0.0 | 95.91 Neigh | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.02 Comm | 0.055205 | 0.055205 | 0.055205 | 0.0 | 0.69 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.01 Other | | 0.2718 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1346861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346861 -8.1502311 -8.1502311 -2.872013 0.6911542 -0.30690866 -9.0002844 -8.1502311 0 1346900 -8.1502737 -8.1502737 1.2039727 0.81760544 0.83784341 1.9564693 -8.1502737 0 1347000 -8.1502782 -8.1502782 0.0077174509 -0.21151832 -0.045008945 0.27967962 -8.1502782 0 1347100 -8.1502794 -8.1502794 -0.028529738 -0.025660171 -0.12390389 0.063974848 -8.1502794 0 1347200 -8.1502796 -8.1502796 -0.0075440608 0.0030585271 -0.057504242 0.031813533 -8.1502796 0 1347300 -8.1502797 -8.1502797 -0.017683072 -0.012277089 -0.0094138 -0.031358328 -8.1502797 0 1347400 -8.1502797 -8.1502797 -0.0061723807 -0.0053312582 -0.0059215515 -0.0072643323 -8.1502797 0 1347500 -8.1502797 -8.1502797 -0.00522053 -0.0064900565 -0.0063563938 -0.0028151397 -8.1502797 0 1347600 -8.1502797 -8.1502797 0.00033938634 0.00065011683 0.00013399411 0.00023404809 -8.1502797 0 1347700 -8.1502797 -8.1502797 3.3813795e-05 3.8436196e-05 3.1061338e-05 3.194385e-05 -8.1502797 0 1347761 -8.1502797 -8.1502797 -4.1502799e-07 -7.8166633e-08 -8.514036e-07 -3.1551373e-07 -8.1502797 0 Loop time of 14.2489 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 = -8.15023110976 -8.15027967458 -8.15027967458 Force two-norm initial, final = 0.0248284 3.42197e-09 Force max component initial, final = 0.0242764 2.29613e-09 Final line search alpha, max atom move = 1 2.29613e-09 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.451 | 13.451 | 13.451 | 0.0 | 94.40 Neigh | 0.036716 | 0.036716 | 0.036716 | 0.0 | 0.26 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 0.92 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.01 Other | | 0.6272 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1347761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347761 -8.1522094 -8.1522094 -4.0515663 1.0029545 -0.4196086 -12.738045 -8.1522094 0 1347800 -8.1523032 -8.1523032 0.3868605 1.6515649 0.0074930712 -0.49847651 -8.1523032 0 1347900 -8.1523083 -8.1523083 0.086412956 0.16218777 0.19263799 -0.095586892 -8.1523083 0 1348000 -8.1523088 -8.1523088 0.081171482 0.28437458 -0.060457935 0.019597805 -8.1523088 0 1348100 -8.152309 -8.152309 0.0071687549 0.019216506 -0.020759171 0.023048929 -8.152309 0 1348200 -8.152309 -8.152309 0.0012973976 -0.0023054108 0.0089664294 -0.0027688257 -8.152309 0 1348300 -8.152309 -8.152309 -0.00022803978 0.0029502373 -0.0022527081 -0.0013816486 -8.152309 0 1348400 -8.152309 -8.152309 -0.00026729378 -0.0004722526 -0.000114276 -0.00021535274 -8.152309 0 1348467 -8.152309 -8.152309 2.4692766e-08 -6.5048373e-07 -4.3050744e-06 5.0296364e-06 -8.152309 0 Loop time of 11.2155 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15220944718 -8.15230899102 -8.15230899102 Force two-norm initial, final = 0.0351472 1.51381e-07 Force max component initial, final = 0.0343525 3.14305e-08 Final line search alpha, max atom move = 0.5 1.57152e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 92.47 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.97 Comm | 0.19802 | 0.19802 | 0.19802 | 0.0 | 1.77 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.20 Other | | 0.5157 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1348467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348467 -8.1548361 -8.1548361 -5.2427278 1.2206767 -0.53426874 -16.414591 -8.1548361 0 1348500 -8.1549948 -8.1549948 -0.068544918 0.11401587 -0.26634152 -0.053309096 -8.1549948 0 1348600 -8.1550029 -8.1550029 0.25600574 0.22576553 0.24982196 0.29242974 -8.1550029 0 1348700 -8.155004 -8.155004 0.094746193 0.097538592 0.2010965 -0.01439651 -8.155004 0 1348800 -8.1550046 -8.1550046 0.11758421 0.15133054 0.077520294 0.12390178 -8.1550046 0 1348900 -8.155005 -8.155005 0.0042821804 0.015655447 0.025088073 -0.027896979 -8.155005 0 1349000 -8.155005 -8.155005 0.014747593 0.01178044 0.011640767 0.020821574 -8.155005 0 1349100 -8.155005 -8.155005 -0.00054897426 -0.0014749964 -0.0028714577 0.0026995313 -8.155005 0 1349200 -8.155005 -8.155005 -0.00079942547 -0.001886889 -0.0050021681 0.0044907806 -8.155005 0 1349300 -8.155005 -8.155005 -1.8817249e-05 -3.9157429e-05 -0.00018205394 0.00016475962 -8.155005 0 1349400 -8.155005 -8.155005 -1.9761959e-06 -1.5756133e-06 -1.0080574e-05 5.7275991e-06 -8.155005 0 1349498 -8.155005 -8.155005 8.8107244e-08 3.6188665e-09 3.3343172e-07 -7.2728853e-08 -8.155005 0 Loop time of 16.3138 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15483612594 -8.15500496089 -8.15500496089 Force two-norm initial, final = 0.0452789 1.1908e-09 Force max component initial, final = 0.044257 8.98749e-10 Final line search alpha, max atom move = 0.5 4.49375e-10 Iterations, force evaluations = 1031 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 92.91 Neigh | 0.04895 | 0.04895 | 0.04895 | 0.0 | 0.30 Comm | 0.30805 | 0.30805 | 0.30805 | 0.0 | 1.89 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.13 Modify | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.01 Other | | 0.7762 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1349498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349498 -8.1581365 -8.1581365 -6.4412254 1.3193391 -0.64523137 -19.997784 -8.1581365 0 1349500 -8.1581491 -8.1581491 -2.0841781 -2.7940338 -2.7813679 -0.67713267 -8.1581491 0 1349600 -8.1583811 -8.1583811 0.96023568 0.93149346 0.800775 1.1484386 -8.1583811 0 1349700 -8.1583908 -8.1583908 0.22373544 0.0024936532 0.15474797 0.5139647 -8.1583908 0 1349800 -8.1583919 -8.1583919 -0.20722402 -0.3344047 -0.16660354 -0.12066383 -8.1583919 0 1349900 -8.1583923 -8.1583923 0.0049025214 -0.045744559 0.029467035 0.030985087 -8.1583923 0 1350000 -8.1583924 -8.1583924 -0.033477267 -0.051666353 -0.031656075 -0.017109374 -8.1583924 0 1350100 -8.1583924 -8.1583924 -0.0019860186 0.0020951109 0.015579114 -0.023632281 -8.1583924 0 1350200 -8.1583924 -8.1583924 0.00410428 0.0041411626 0.0015390567 0.0066326205 -8.1583924 0 1350300 -8.1583924 -8.1583924 8.9434671e-05 -0.00015045065 -6.8821614e-05 0.00048757628 -8.1583924 0 1350400 -8.1583924 -8.1583924 -5.4126484e-05 -0.00028704314 -2.3837015e-05 0.0001485007 -8.1583924 0 1350500 -8.1583924 -8.1583924 -7.2223379e-07 -3.9027415e-06 -6.8521863e-07 2.4212587e-06 -8.1583924 0 1350555 -8.1583924 -8.1583924 -2.7091748e-10 -1.7652932e-08 2.170694e-08 -4.8667604e-09 -8.1583924 0 Loop time of 16.709 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1581365439 -8.15839238482 -8.15839238482 Force two-norm initial, final = 0.0551331 1.20087e-09 Force max component initial, final = 0.0539015 2.20685e-10 Final line search alpha, max atom move = 0.5 1.10343e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.233 | 15.233 | 15.233 | 0.0 | 91.17 Neigh | 0.045955 | 0.045955 | 0.045955 | 0.0 | 0.28 Comm | 0.37758 | 0.37758 | 0.37758 | 0.0 | 2.26 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.01 Other | | 1.05 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1350555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350555 -8.1621306 -8.1621306 -7.5731886 1.3851222 -0.72108707 -23.383601 -8.1621306 0 1350600 -8.1624735 -8.1624735 -1.1126824 -0.84977333 -0.90989346 -1.5783803 -8.1624735 0 1350700 -8.1624873 -8.1624873 -0.022929037 -0.0016278314 0.034547796 -0.10170708 -8.1624873 0 1350800 -8.1624876 -8.1624876 0.024299375 0.056829208 0.036440878 -0.02037196 -8.1624876 0 1350900 -8.1624876 -8.1624876 0.0042840512 0.0070805584 -0.010183941 0.015955536 -8.1624876 0 1351000 -8.1624877 -8.1624877 -0.0031360175 -0.0082641121 0.0062636032 -0.0074075437 -8.1624877 0 1351100 -8.1624877 -8.1624877 -0.0015200251 -0.0064965847 -0.0012431391 0.0031796485 -8.1624877 0 1351200 -8.1624877 -8.1624877 0.0046745196 0.0077824465 0.0055030747 0.00073803766 -8.1624877 0 1351286 -8.1624877 -8.1624877 5.713754e-07 -9.3877836e-07 5.1271163e-06 -2.4742118e-06 -8.1624877 0 Loop time of 11.5968 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16213060248 -8.16248766997 -8.16248766997 Force two-norm initial, final = 0.0644406 4.70647e-07 Force max component initial, final = 0.0630039 9.38235e-08 Final line search alpha, max atom move = 0.5 4.69118e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 94.52 Neigh | 0.076302 | 0.076302 | 0.076302 | 0.0 | 0.66 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 1.26 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.19 Other | | 0.3903 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 23 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 : 1351286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351286 -8.1668135 -8.1668135 -8.6465872 1.3006126 -0.77396245 -26.466412 -8.1668135 0 1351300 -8.1671871 -8.1671871 -0.57815305 0.37578504 0.33099441 -2.4412386 -8.1671871 0 1351400 -8.1672791 -8.1672791 0.061967341 0.22211453 0.051125147 -0.087337659 -8.1672791 0 1351500 -8.1672798 -8.1672798 -0.0059488281 0.25741869 -0.10153677 -0.1737284 -8.1672798 0 1351600 -8.1672801 -8.1672801 0.13026713 0.27600547 0.057584805 0.057211112 -8.1672801 0 1351700 -8.1672803 -8.1672803 -0.00042436009 -0.0033660962 0.00010147079 0.0019915451 -8.1672803 0 1351800 -8.1672803 -8.1672803 -0.00063807245 -0.00039671322 -0.0013871239 -0.0001303802 -8.1672803 0 1351821 -8.1672803 -8.1672803 0.00071291474 0.0013284914 5.6008866e-05 0.00075424398 -8.1672803 0 Loop time of 8.56791 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 = -8.16681348262 -8.16728026659 -8.16728026659 Force two-norm initial, final = 0.0728946 4.13244e-06 Force max component initial, final = 0.0712792 3.57588e-06 Final line search alpha, max atom move = 1 3.57588e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9998 | 7.9998 | 7.9998 | 0.0 | 93.37 Neigh | 0.078891 | 0.078891 | 0.078891 | 0.0 | 0.92 Comm | 0.081993 | 0.081993 | 0.081993 | 0.0 | 0.96 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.01 Other | | 0.4059 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 27 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 : 1351821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351821 -8.1721321 -8.1721321 -9.5611993 1.0350203 -0.76447574 -28.954142 -8.1721321 0 1351900 -8.1726919 -8.1726919 1.0251597 0.1302935 1.2005656 1.7446202 -8.1726919 0 1352000 -8.1727007 -8.1727007 -0.13138309 -0.32267397 -0.12869988 0.057224574 -8.1727007 0 1352100 -8.1727008 -8.1727008 -0.00083362401 0.0014034129 -0.00022104476 -0.0036832402 -8.1727008 0 1352200 -8.1727008 -8.1727008 -0.00069285947 0.001149978 0.00099174092 -0.0042202974 -8.1727008 0 1352300 -8.1727008 -8.1727008 5.7674545e-05 -1.2195936e-05 8.8178504e-05 9.7041067e-05 -8.1727008 0 1352400 -8.1727008 -8.1727008 -5.2627506e-07 -6.6025963e-08 -2.7427062e-06 1.229907e-06 -8.1727008 0 1352438 -8.1727008 -8.1727008 2.8470888e-08 3.8743308e-08 5.6328471e-08 -9.659114e-09 -8.1727008 0 Loop time of 9.84053 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 = -8.17213211136 -8.17270077853 -8.17270077853 Force two-norm initial, final = 0.0796978 2.86105e-10 Force max component initial, final = 0.077941 1.51559e-10 Final line search alpha, max atom move = 1 1.51559e-10 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1089 | 9.1089 | 9.1089 | 0.0 | 92.57 Neigh | 0.15686 | 0.15686 | 0.15686 | 0.0 | 1.59 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 1.57 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.01 Other | | 0.4188 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352438 -8.1779263 -8.1779263 -10.119753 0.55660734 -0.60931521 -30.306552 -8.1779263 0 1352500 -8.1785508 -8.1785508 1.2075117 1.331816 0.33969514 1.9510241 -8.1785508 0 1352600 -8.1785591 -8.1785591 -0.22061067 -0.29568457 0.22413158 -0.59027901 -8.1785591 0 1352700 -8.1785598 -8.1785598 0.02042075 0.065998685 0.025511247 -0.030247683 -8.1785598 0 1352800 -8.1785601 -8.1785601 0.012768879 0.015025596 0.0084794471 0.014801593 -8.1785601 0 1352900 -8.1785601 -8.1785601 -0.031746696 0.002027828 -0.085236378 -0.012031539 -8.1785601 0 1353000 -8.1785601 -8.1785601 0.002081075 0.0018796181 0.0017977299 0.002565877 -8.1785601 0 1353091 -8.1785601 -8.1785601 6.8321261e-05 -0.00018823893 0.0002264354 0.00016676731 -8.1785601 0 Loop time of 10.4084 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17792625699 -8.17856014637 -8.17856014637 Force two-norm initial, final = 0.0833796 9.14079e-07 Force max component initial, final = 0.0815386 6.08926e-07 Final line search alpha, max atom move = 1 6.08926e-07 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9298 | 9.9298 | 9.9298 | 0.0 | 95.40 Neigh | 0.08612 | 0.08612 | 0.08612 | 0.0 | 0.83 Comm | 0.12284 | 0.12284 | 0.12284 | 0.0 | 1.18 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.01 Other | | 0.268 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 1353091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353091 -8.1838592 -8.1838592 -10.131637 -0.27696211 -0.25329208 -29.864656 -8.1838592 0 1353100 -8.1843081 -8.1843081 -4.4496701 2.5903367 6.0400621 -21.979409 -8.1843081 0 1353200 -8.1844703 -8.1844703 0.22447805 -0.22769609 0.72299798 0.17813227 -8.1844703 0 1353300 -8.184475 -8.184475 -0.24238063 0.4649617 -0.60476757 -0.58733603 -8.184475 0 1353400 -8.1844796 -8.1844796 -0.14304593 -0.25435167 -0.38274448 0.20795836 -8.1844796 0 1353500 -8.1844822 -8.1844822 -0.067177347 -0.068361066 -0.077594016 -0.05557696 -8.1844822 0 1353600 -8.1844823 -8.1844823 0.013480836 0.008037368 0.00018475958 0.032220381 -8.1844823 0 1353700 -8.1844823 -8.1844823 0.0010850734 0.0094532384 0.0039167818 -0.0101148 -8.1844823 0 1353800 -8.1844823 -8.1844823 -0.00059678895 0.0016942813 0.0036628072 -0.0071474553 -8.1844823 0 1353900 -8.1844823 -8.1844823 0.0031804291 0.0035241872 0.0033210515 0.0026960487 -8.1844823 0 1354000 -8.1844823 -8.1844823 1.2916954e-07 1.1891879e-05 -1.1837337e-05 3.3296692e-07 -8.1844823 0 1354100 -8.1844823 -8.1844823 -7.6449625e-06 -9.9942163e-06 -5.8958387e-06 -7.0448325e-06 -8.1844823 0 1354131 -8.1844823 -8.1844823 1.420008e-06 8.1916206e-07 2.0700007e-06 1.3708613e-06 -8.1844823 0 Loop time of 16.5711 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18385915478 -8.18448228045 -8.18448228045 Force two-norm initial, final = 0.0821535 7.04838e-09 Force max component initial, final = 0.0803065 5.56367e-09 Final line search alpha, max atom move = 1 5.56367e-09 Iterations, force evaluations = 1040 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.601 | 15.601 | 15.601 | 0.0 | 94.15 Neigh | 0.059609 | 0.059609 | 0.059609 | 0.0 | 0.36 Comm | 0.23647 | 0.23647 | 0.23647 | 0.0 | 1.43 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.14 Other | | 0.6511 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1354131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354131 -8.1893508 -8.1893508 -9.1934243 -1.285693 0.39026763 -26.684848 -8.1893508 0 1354200 -8.1898464 -8.1898464 0.48459224 0.46510664 0.47952666 0.50914344 -8.1898464 0 1354300 -8.1898491 -8.1898491 -0.021646503 0.0058406878 -0.07232087 0.0015406727 -8.1898491 0 1354400 -8.1898492 -8.1898492 -0.0052116113 0.0094464884 0.011997578 -0.037078901 -8.1898492 0 1354500 -8.1898492 -8.1898492 0.0016685239 0.0020845257 -9.8570964e-06 0.0029309029 -8.1898492 0 1354600 -8.1898492 -8.1898492 6.8913804e-05 -0.0001648992 0.00059635371 -0.0002247131 -8.1898492 0 1354601 -8.1898492 -8.1898492 8.3081886e-05 2.7281284e-05 6.2063143e-05 0.00015990123 -8.1898492 0 Loop time of 7.49863 on 1 procs for 470 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 = -8.18935082566 -8.18984916979 -8.18984916979 Force two-norm initial, final = 0.0735034 4.92767e-07 Force max component initial, final = 0.071719 4.29791e-07 Final line search alpha, max atom move = 1 4.29791e-07 Iterations, force evaluations = 470 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9166 | 6.9166 | 6.9166 | 0.0 | 92.24 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 1.57 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 1.61 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.01 Other | | 0.3422 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 1354601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354601 -8.1935837 -8.1935837 -7.0131325 -2.4239212 1.3422247 -19.957701 -8.1935837 0 1354700 -8.1938562 -8.1938562 0.43295299 0.79755654 1.0474819 -0.54617943 -8.1938562 0 1354800 -8.1938583 -8.1938583 0.036320951 0.035386023 0.070358303 0.003218526 -8.1938583 0 1354900 -8.1938584 -8.1938584 0.036254907 0.023045163 0.046238875 0.039480683 -8.1938584 0 1355000 -8.1938585 -8.1938585 0.014058977 0.0015399847 0.025733768 0.014903177 -8.1938585 0 1355100 -8.1938585 -8.1938585 0.0006693309 -0.00032709309 0.00017402537 0.0021610604 -8.1938585 0 1355200 -8.1938585 -8.1938585 0.0010755936 0.00018321794 0.001351695 0.0016918677 -8.1938585 0 1355300 -8.1938585 -8.1938585 4.7479168e-06 4.7689457e-07 8.7152193e-08 1.3679704e-05 -8.1938585 0 1355312 -8.1938585 -8.1938585 2.2588443e-07 4.3460357e-06 6.997439e-06 -1.0665821e-05 -8.1938585 0 Loop time of 11.2689 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19358366991 -8.19385850978 -8.19385850978 Force two-norm initial, final = 0.0554208 4.3035e-08 Force max component initial, final = 0.0536152 2.86552e-08 Final line search alpha, max atom move = 0.5 1.43276e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.985 | 9.985 | 9.985 | 0.0 | 88.61 Neigh | 0.050072 | 0.050072 | 0.050072 | 0.0 | 0.44 Comm | 0.2638 | 0.2638 | 0.2638 | 0.0 | 2.34 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.01 Other | | 0.9682 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1355312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355312 -8.1957221 -8.1957221 -3.5132199 -3.4708426 2.6265647 -9.6953817 -8.1957221 0 1355400 -8.1957847 -8.1957847 -0.11243197 0.0072625033 -0.20887668 -0.13568175 -8.1957847 0 1355500 -8.1957854 -8.1957854 -0.11576163 -0.044941104 -0.19853867 -0.10380513 -8.1957854 0 1355600 -8.1957855 -8.1957855 -0.0043832973 -0.043754523 0.0083827695 0.022221861 -8.1957855 0 1355700 -8.1957855 -8.1957855 -3.0963351e-05 0.025363304 0.013007957 -0.038464151 -8.1957855 0 1355800 -8.1957855 -8.1957855 -0.0018336256 -0.00011996488 0.00064792286 -0.0060288347 -8.1957855 0 1355900 -8.1957855 -8.1957855 -0.0097302862 -0.0057564333 -0.0062975967 -0.017136829 -8.1957855 0 1356000 -8.1957855 -8.1957855 -0.0025539619 -0.0040049265 -0.0027207832 -0.00093617614 -8.1957855 0 1356077 -8.1957855 -8.1957855 -1.3558286e-05 -0.00010561219 -9.6502361e-05 0.00016143969 -8.1957855 0 Loop time of 12.0855 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19572214676 -8.19578553891 -8.19578553891 Force two-norm initial, final = 0.0291354 6.79943e-07 Force max component initial, final = 0.0260378 4.33576e-07 Final line search alpha, max atom move = 1 4.33576e-07 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 96.37 Neigh | 0.025735 | 0.025735 | 0.025735 | 0.0 | 0.21 Comm | 0.089538 | 0.089538 | 0.089538 | 0.0 | 0.74 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.01 Other | | 0.3213 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1356077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356077 -8.1953754 -8.1953754 0.6632108 -4.271197 3.9567613 2.3040681 -8.1953754 0 1356100 -8.19538 -8.19538 0.028222554 0.009973779 0.025333943 0.049359941 -8.19538 0 1356200 -8.1953802 -8.1953802 -0.0033364321 -0.00082029886 -0.0041241726 -0.0050648249 -8.1953802 0 1356300 -8.1953802 -8.1953802 -0.00015868478 -0.00028371521 0.00023553163 -0.00042787074 -8.1953802 0 1356400 -8.1953802 -8.1953802 2.5267766e-05 5.8666084e-05 2.3228059e-05 -6.0908469e-06 -8.1953802 0 1356416 -8.1953802 -8.1953802 -1.1378418e-06 -3.6984069e-06 -3.5571331e-07 6.4059484e-07 -8.1953802 0 Loop time of 5.34761 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 = -8.19537544136 -8.1953801984 -8.1953801984 Force two-norm initial, final = 0.0168691 1.51304e-08 Force max component initial, final = 0.011469 9.93254e-09 Final line search alpha, max atom move = 1 9.93254e-09 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9416 | 4.9416 | 4.9416 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073678 | 0.073678 | 0.073678 | 0.0 | 1.38 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Other | | 0.3314 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1356416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356416 -8.1929217 -8.1929217 4.4048774 -4.7429843 4.9173216 13.040295 -8.1929217 0 1356500 -8.1930259 -8.1930259 0.24968377 0.5447166 0.30831443 -0.10397974 -8.1930259 0 1356600 -8.1930267 -8.1930267 0.0095432792 0.019362496 -0.03355002 0.042817362 -8.1930267 0 1356700 -8.1930268 -8.1930268 0.049419759 -0.010905858 0.12920005 0.02996509 -8.1930268 0 1356800 -8.1930268 -8.1930268 0.010233925 -0.0089337142 0.030919007 0.0087164832 -8.1930268 0 1356900 -8.1930268 -8.1930268 0.0014017858 -0.0054745748 0.0091860653 0.00049386683 -8.1930268 0 1357000 -8.1930268 -8.1930268 0.00040205164 -0.00044858198 0.001754015 -9.9278126e-05 -8.1930268 0 1357100 -8.1930268 -8.1930268 0.00038938746 0.00049896249 0.00091104025 -0.00024184035 -8.1930268 0 1357144 -8.1930268 -8.1930268 -1.8811008e-08 1.4382831e-06 1.9871048e-06 -3.4818209e-06 -8.1930268 0 Loop time of 11.5509 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19292171502 -8.1930268494 -8.1930268494 Force two-norm initial, final = 0.0403036 5.37438e-08 Force max component initial, final = 0.0350167 1.076e-08 Final line search alpha, max atom move = 0.5 5.38001e-09 Iterations, force evaluations = 728 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 93.48 Neigh | 0.024328 | 0.024328 | 0.024328 | 0.0 | 0.21 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.87 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.01 Other | | 0.6269 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1357144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357144 -8.1892293 -8.1892293 6.9764254 -4.6547676 5.2930415 20.291002 -8.1892293 0 1357200 -8.1894663 -8.1894663 0.04940724 -0.015495409 -1.0985908 1.2623079 -8.1894663 0 1357300 -8.1894704 -8.1894704 0.0023591549 -0.070113668 -0.0084053073 0.08559644 -8.1894704 0 1357400 -8.1894704 -8.1894704 -0.00033947072 -0.005902958 -0.0051947642 0.01007931 -8.1894704 0 1357500 -8.1894704 -8.1894704 -0.00013143872 0.00092529488 0.0020132127 -0.0033328238 -8.1894704 0 1357600 -8.1894704 -8.1894704 -0.00012458853 -0.0012047807 -0.00084734575 0.0016783608 -8.1894704 0 1357700 -8.1894704 -8.1894704 1.0643241e-05 0.00021289269 0.0002820072 -0.00046297016 -8.1894704 0 1357714 -8.1894704 -8.1894704 0.00032131561 0.00029706746 0.00032585063 0.00034102875 -8.1894704 0 Loop time of 9.04482 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18922929539 -8.18947044462 -8.18947044462 Force two-norm initial, final = 0.0589538 1.50448e-06 Force max component initial, final = 0.0544964 9.15854e-07 Final line search alpha, max atom move = 1 9.15854e-07 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5644 | 8.5644 | 8.5644 | 0.0 | 94.69 Neigh | 0.028267 | 0.028267 | 0.028267 | 0.0 | 0.31 Comm | 0.13546 | 0.13546 | 0.13546 | 0.0 | 1.50 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.01 Other | | 0.3153 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1357714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357714 -8.1926135 -8.1926135 -5.9065006 -1.1040421 0.14269872 -16.758158 -8.1926135 0 1357800 -8.1928026 -8.1928026 0.055579203 0.31255755 -0.1500916 0.0042716594 -8.1928026 0 1357900 -8.1928034 -8.1928034 -0.0010478287 -0.0027686727 2.9487723e-06 -0.00037776217 -8.1928034 0 1358000 -8.1928034 -8.1928034 -0.0020340392 -0.0024211816 -0.0022891208 -0.0013918152 -8.1928034 0 1358069 -8.1928034 -8.1928034 -5.1600717e-06 -5.9719806e-06 -6.8975359e-06 -2.6106986e-06 -8.1928034 0 Loop time of 5.69686 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19261350891 -8.19280343516 -8.19280343516 Force two-norm initial, final = 0.0462128 5.11797e-07 Force max component initial, final = 0.0450207 1.45242e-07 Final line search alpha, max atom move = 0.5 7.26212e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3063 | 5.3063 | 5.3063 | 0.0 | 93.14 Neigh | 0.067504 | 0.067504 | 0.067504 | 0.0 | 1.18 Comm | 0.033943 | 0.033943 | 0.033943 | 0.0 | 0.60 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.01 Other | | 0.2883 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1358069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358069 -8.1887915 -8.1887915 7.3849729 -5.0469211 5.8543802 21.34746 -8.1887915 0 1358100 -8.189038 -8.189038 -0.64062631 -1.4483029 -0.25458592 -0.21899009 -8.189038 0 1358200 -8.1890563 -8.1890563 -0.075882253 -0.073492637 -0.090554725 -0.063599398 -8.1890563 0 1358300 -8.1890568 -8.1890568 -0.00066162422 0.046122662 -0.050903872 0.0027963371 -8.1890568 0 1358400 -8.1890569 -8.1890569 -0.0063774174 -0.007683886 -0.0012358695 -0.010212497 -8.1890569 0 1358500 -8.1890569 -8.1890569 0.0047613693 0.0040817295 0.004273914 0.0059284645 -8.1890569 0 1358600 -8.1890569 -8.1890569 0.0012493711 -0.00090875307 0.0022144741 0.0024423921 -8.1890569 0 1358635 -8.1890569 -8.1890569 0.00053121873 0.00080024767 0.00028191351 0.00051149499 -8.1890569 0 Loop time of 9.03032 on 1 procs for 566 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18879151793 -8.18905685624 -8.18905685624 Force two-norm initial, final = 0.062301 2.6688e-06 Force max component initial, final = 0.0573346 2.15029e-06 Final line search alpha, max atom move = 1 2.15029e-06 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4467 | 8.4467 | 8.4467 | 0.0 | 93.54 Neigh | 0.070339 | 0.070339 | 0.070339 | 0.0 | 0.78 Comm | 0.094755 | 0.094755 | 0.094755 | 0.0 | 1.05 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.021494 | 0.021494 | 0.021494 | 0.0 | 0.24 Other | | 0.3968 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1358635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358635 -8.1849595 -8.1849595 7.6393903 -4.4463048 5.2842545 22.080221 -8.1849595 0 1358700 -8.1852349 -8.1852349 1.8221975 0.82582764 3.9422907 0.69847409 -8.1852349 0 1358800 -8.1852382 -8.1852382 0.10847148 0.06488796 0.11006985 0.15045662 -8.1852382 0 1358900 -8.1852384 -8.1852384 0.011198185 -0.079901633 0.023427951 0.090068238 -8.1852384 0 1359000 -8.1852386 -8.1852386 -0.0011402289 -0.0086151519 -0.014801407 0.019995872 -8.1852386 0 1359100 -8.1852386 -8.1852386 -0.005155492 0.022854698 -0.019852777 -0.018468397 -8.1852386 0 1359200 -8.1852386 -8.1852386 -0.0011486926 5.8741755e-05 -0.0012535493 -0.0022512702 -8.1852386 0 1359300 -8.1852386 -8.1852386 -0.00035872675 -0.00068249442 0.0001690262 -0.00056271203 -8.1852386 0 1359351 -8.1852386 -8.1852386 4.8517502e-07 -9.943e-06 -4.8064359e-06 1.6204961e-05 -8.1852386 0 Loop time of 11.4546 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18495946847 -8.18523863859 -8.18523863859 Force two-norm initial, final = 0.0635239 1.48039e-07 Force max component initial, final = 0.0593203 4.35336e-08 Final line search alpha, max atom move = 0.5 2.17668e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 94.84 Neigh | 0.02444 | 0.02444 | 0.02444 | 0.0 | 0.21 Comm | 0.16617 | 0.16617 | 0.16617 | 0.0 | 1.45 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.19 Other | | 0.3782 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 1359351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359351 -8.1815089 -8.1815089 7.0555783 -3.7299715 4.4797766 20.41693 -8.1815089 0 1359400 -8.1817394 -8.1817394 0.094866538 -0.38406729 -0.87422172 1.5428886 -8.1817394 0 1359500 -8.181746 -8.181746 -0.088900064 -0.071732018 -0.11669986 -0.078268311 -8.181746 0 1359600 -8.1817461 -8.1817461 -0.011843366 -0.004952136 -0.014892389 -0.015685573 -8.1817461 0 1359700 -8.1817461 -8.1817461 -0.00063140541 -4.0192486e-05 -0.00053832151 -0.0013157022 -8.1817461 0 1359800 -8.1817461 -8.1817461 1.0962301e-05 -3.8908725e-06 2.1090577e-05 1.5687198e-05 -8.1817461 0 1359844 -8.1817461 -8.1817461 6.9172981e-07 -2.68932e-07 -3.0435783e-07 2.6484793e-06 -8.1817461 0 Loop time of 7.86577 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18150885265 -8.18174608907 -8.18174608907 Force two-norm initial, final = 0.0583172 9.43085e-09 Force max component initial, final = 0.0548691 7.11734e-09 Final line search alpha, max atom move = 1 7.11734e-09 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4617 | 7.4617 | 7.4617 | 0.0 | 94.86 Neigh | 0.027205 | 0.027205 | 0.027205 | 0.0 | 0.35 Comm | 0.075817 | 0.075817 | 0.075817 | 0.0 | 0.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.01 Other | | 0.2998 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1359844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359844 -8.1786267 -8.1786267 5.9560127 -3.0054458 3.5813613 17.292123 -8.1786267 0 1359900 -8.1787952 -8.1787952 -0.043572686 0.095728439 -0.097965659 -0.12848084 -8.1787952 0 1360000 -8.1787975 -8.1787975 -0.038714694 0.013038784 -0.080150115 -0.04903275 -8.1787975 0 1360100 -8.1787977 -8.1787977 -0.033598624 -0.01134649 -0.048536119 -0.040913263 -8.1787977 0 1360200 -8.1787977 -8.1787977 0.014904592 -0.015582133 0.14588268 -0.085586774 -8.1787977 0 1360300 -8.1787977 -8.1787977 -0.010571091 -0.015605456 -0.0061199302 -0.0099878866 -8.1787977 0 1360400 -8.1787977 -8.1787977 -0.00089490599 0.0004844717 -0.00035495251 -0.0028142372 -8.1787977 0 1360500 -8.1787977 -8.1787977 0.0027157524 0.0058995569 0.0025352687 -0.00028756833 -8.1787977 0 1360600 -8.1787977 -8.1787977 -7.4363202e-05 -5.8478675e-05 -2.571707e-06 -0.00016203922 -8.1787977 0 1360691 -8.1787977 -8.1787977 0.0003367312 0.00065842075 -7.3771631e-06 0.00035915001 -8.1787977 0 Loop time of 13.4946 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 = -8.17862667652 -8.17879774646 -8.17879774646 Force two-norm initial, final = 0.0492096 2.02141e-06 Force max component initial, final = 0.0464854 1.77057e-06 Final line search alpha, max atom move = 1 1.77057e-06 Iterations, force evaluations = 847 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.647 | 12.647 | 12.647 | 0.0 | 93.72 Neigh | 0.02444 | 0.02444 | 0.02444 | 0.0 | 0.18 Comm | 0.21986 | 0.21986 | 0.21986 | 0.0 | 1.63 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 0.01 Other | | 0.6014 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1360691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360691 -8.1763996 -8.1763996 4.6012718 -2.3048292 2.6441623 13.464482 -8.1763996 0 1360700 -8.1764704 -8.1764704 1.8489834 3.5044832 -0.39215562 2.4346225 -8.1764704 0 1360800 -8.1765017 -8.1765017 0.12529573 -0.39888347 0.73843422 0.036336435 -8.1765017 0 1360900 -8.1765039 -8.1765039 0.035491275 -0.0075374324 -0.034083185 0.14809444 -8.1765039 0 1361000 -8.1765041 -8.1765041 0.018308573 0.10587103 -0.070608765 0.019663451 -8.1765041 0 1361100 -8.1765042 -8.1765042 0.005382626 -0.037110838 0.044888702 0.0083700137 -8.1765042 0 1361200 -8.1765042 -8.1765042 -0.02295138 -0.035566218 -0.0070999554 -0.026187966 -8.1765042 0 1361300 -8.1765042 -8.1765042 0.0031584827 0.0049336868 0.001613293 0.0029284684 -8.1765042 0 1361397 -8.1765042 -8.1765042 -8.086936e-10 1.142685e-07 -3.2364989e-07 2.0695531e-07 -8.1765042 0 Loop time of 11.2653 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17639961131 -8.17650419344 -8.17650419344 Force two-norm initial, final = 0.0382262 6.46748e-08 Force max component initial, final = 0.0362052 1.2161e-08 Final line search alpha, max atom move = 0.5 6.08048e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 94.47 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 0.22 Comm | 0.10454 | 0.10454 | 0.10454 | 0.0 | 0.93 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.4919 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361397 -8.174866 -8.174866 3.161825 -1.5667432 1.7488515 9.3033667 -8.174866 0 1361400 -8.1748698 -8.1748698 2.3036638 1.4114171 0.88878914 4.610785 -8.1748698 0 1361500 -8.1749148 -8.1749148 0.061711211 -0.15651947 0.00045286029 0.34120025 -8.1749148 0 1361600 -8.1749159 -8.1749159 0.00045345252 -0.018118692 -0.064940191 0.084419241 -8.1749159 0 1361700 -8.1749162 -8.1749162 -0.0068282975 0.028502384 -0.10834002 0.059352742 -8.1749162 0 1361800 -8.1749166 -8.1749166 0.0015222323 0.00033236151 -0.014594988 0.018829324 -8.1749166 0 1361900 -8.1749166 -8.1749166 0.0019680419 0.0021182532 0.0030597039 0.0007261687 -8.1749166 0 1362000 -8.1749166 -8.1749166 -0.00012007767 -0.0003461722 4.0067114e-05 -5.412794e-05 -8.1749166 0 1362060 -8.1749166 -8.1749166 -4.5222393e-05 -7.4719923e-05 -1.2528518e-05 -4.8418738e-05 -8.1749166 0 Loop time of 10.5069 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17486597922 -8.17491657005 -8.17491657005 Force two-norm initial, final = 0.0263636 2.4447e-07 Force max component initial, final = 0.0250214 2.00994e-07 Final line search alpha, max atom move = 1 2.00994e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.661 | 9.661 | 9.661 | 0.0 | 91.95 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 0.44 Comm | 0.1794 | 0.1794 | 0.1794 | 0.0 | 1.71 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.6188 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1362060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362060 -8.1740411 -8.1740411 1.7121397 -0.83800538 0.93310119 5.0413232 -8.1740411 0 1362100 -8.1740556 -8.1740556 0.37273145 0.37096685 0.54360964 0.20361787 -8.1740556 0 1362200 -8.1740562 -8.1740562 0.0009417419 -0.00097842425 0.0010918304 0.0027118195 -8.1740562 0 1362300 -8.1740562 -8.1740562 -0.0010898916 -0.0013972409 -0.00069990996 -0.0011725238 -8.1740562 0 1362400 -8.1740562 -8.1740562 2.8775908e-05 2.1523128e-05 5.1979631e-05 1.2824964e-05 -8.1740562 0 1362420 -8.1740562 -8.1740562 4.5014304e-08 -1.6976884e-06 3.2826528e-06 -1.4499215e-06 -8.1740562 0 Loop time of 5.71873 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17404110514 -8.17405624193 -8.17405624193 Force two-norm initial, final = 0.0142762 2.44543e-08 Force max component initial, final = 0.0135606 8.83066e-09 Final line search alpha, max atom move = 0.5 4.41533e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4908 | 5.4908 | 5.4908 | 0.0 | 96.01 Neigh | 0.023091 | 0.023091 | 0.023091 | 0.0 | 0.40 Comm | 0.07446 | 0.07446 | 0.07446 | 0.0 | 1.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.1295 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1362420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362420 -8.1739297 -8.1739297 0.27230015 -0.1324084 0.15145965 0.79784919 -8.1739297 0 1362500 -8.1739301 -8.1739301 0.014437447 0.021623025 -0.0062988971 0.027988212 -8.1739301 0 1362600 -8.1739301 -8.1739301 0.011720482 0.023604202 0.012633641 -0.0010763963 -8.1739301 0 1362700 -8.1739301 -8.1739301 0.0019809582 -0.0086518772 0.009419816 0.0051749358 -8.1739301 0 1362800 -8.1739301 -8.1739301 0.0015566907 -0.00092306222 0.00076311518 0.0048300193 -8.1739301 0 1362900 -8.1739301 -8.1739301 0.00031188577 0.00043010538 0.0003058776 0.00019967432 -8.1739301 0 1363000 -8.1739301 -8.1739301 1.3401801e-06 3.448691e-06 3.0803293e-06 -2.5084801e-06 -8.1739301 0 1363100 -8.1739301 -8.1739301 -1.2865902e-06 -3.3343188e-07 1.2822844e-06 -4.8086232e-06 -8.1739301 0 1363126 -8.1739301 -8.1739301 1.0473213e-09 4.0886894e-09 -8.6456646e-10 -8.215905e-11 -8.1739301 0 Loop time of 11.2014 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1739297003 -8.17393010656 -8.17393010656 Force two-norm initial, final = 0.00226508 3.85126e-10 Force max component initial, final = 0.00214631 1.00357e-10 Final line search alpha, max atom move = 0.5 5.01787e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16427 | 0.16427 | 0.16427 | 0.0 | 1.47 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.01 Other | | 0.4238 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1363126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363126 -8.1745325 -8.1745325 -1.1344856 0.55134673 -0.60473637 -3.3500671 -8.1745325 0 1363200 -8.174539 -8.174539 -0.17781775 -0.07369612 -0.055746333 -0.40401079 -8.174539 0 1363300 -8.1745392 -8.1745392 -0.056756117 0.0015083581 -0.080392349 -0.09138436 -8.1745392 0 1363400 -8.1745393 -8.1745393 -0.019085976 -0.013746577 -0.017692609 -0.025818743 -8.1745393 0 1363500 -8.1745393 -8.1745393 -0.00082985098 -0.00065403543 -0.0007556315 -0.001079886 -8.1745393 0 1363600 -8.1745393 -8.1745393 -0.0014313498 -0.0015646577 -0.0015716083 -0.0011577833 -8.1745393 0 1363699 -8.1745393 -8.1745393 -1.4547421e-06 -8.765035e-06 -6.2294005e-06 1.0630209e-05 -8.1745393 0 Loop time of 9.09122 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 = -8.17453252157 -8.17453926336 -8.17453926336 Force two-norm initial, final = 0.00946954 4.68697e-08 Force max component initial, final = 0.00901219 2.8597e-08 Final line search alpha, max atom move = 1 2.8597e-08 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5436 | 8.5436 | 8.5436 | 0.0 | 93.98 Neigh | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.19 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 1.26 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.01 Other | | 0.4137 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1363699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363699 -8.1758443 -8.1758443 -2.5798456 1.1191602 -1.3682472 -7.4904499 -8.1758443 0 1363700 -8.1758459 -8.1758459 1.0495495 2.0900883 1.1444478 -0.085887698 -8.1758459 0 1363800 -8.1758776 -8.1758776 -0.059785553 -0.12261902 -0.051789418 -0.0049482213 -8.1758776 0 1363900 -8.175878 -8.175878 -0.00047284394 -0.0023939802 -0.038441205 0.039416654 -8.175878 0 1364000 -8.1758781 -8.1758781 0.022528291 0.0022071954 0.025255819 0.04012186 -8.1758781 0 1364100 -8.1758782 -8.1758782 -0.0073399552 0.0021633545 -0.01467098 -0.0095122401 -8.1758782 0 1364200 -8.1758782 -8.1758782 -0.0009714562 -0.0020134866 -0.0061339614 0.0052330794 -8.1758782 0 1364229 -8.1758782 -8.1758782 0.00012405206 -2.8225737e-05 -7.1228946e-05 0.00047161088 -8.1758782 0 Loop time of 8.46083 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 = -8.17584434076 -8.17587824449 -8.17587824449 Force two-norm initial, final = 0.0211279 1.32486e-06 Force max component initial, final = 0.0201493 1.26865e-06 Final line search alpha, max atom move = 1 1.26865e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0659 | 8.0659 | 8.0659 | 0.0 | 95.33 Neigh | 0.04477 | 0.04477 | 0.04477 | 0.0 | 0.53 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 1.39 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.01 Other | | 0.2311 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1364229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364229 -8.1778515 -8.1778515 -3.8989711 1.7404219 -2.148507 -11.288828 -8.1778515 0 1364300 -8.1779297 -8.1779297 -0.00323363 -0.15385863 -0.12027109 0.26442882 -8.1779297 0 1364400 -8.1779304 -8.1779304 -0.037436782 -0.062307101 -0.11514058 0.065137334 -8.1779304 0 1364500 -8.1779304 -8.1779304 -0.0018050439 -0.0011553778 -0.0043650228 0.00010526874 -8.1779304 0 1364584 -8.1779304 -8.1779304 0.00099568199 0.0010571273 0.0010800869 0.00084983184 -8.1779304 0 Loop time of 5.68278 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17785146463 -8.17793042005 -8.17793042005 Force two-norm initial, final = 0.0319104 4.82541e-06 Force max component initial, final = 0.0303632 2.90458e-06 Final line search alpha, max atom move = 1 2.90458e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2661 | 5.2661 | 5.2661 | 0.0 | 92.67 Neigh | 0.064261 | 0.064261 | 0.064261 | 0.0 | 1.13 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 2.32 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.01 Other | | 0.2195 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1364584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364584 -8.180523 -8.180523 -5.0875542 2.3443512 -2.9198063 -14.687208 -8.180523 0 1364600 -8.1806408 -8.1806408 0.59693379 0.64534445 0.52041171 0.62504523 -8.1806408 0 1364700 -8.1806598 -8.1806598 -0.27739817 -0.33523555 -0.22427719 -0.27268177 -8.1806598 0 1364800 -8.18066 -8.18066 -0.018895688 -0.0023228443 -0.024046367 -0.030317853 -8.18066 0 1364900 -8.18066 -8.18066 -0.014434804 -0.025613938 0.033129139 -0.050819615 -8.18066 0 1365000 -8.18066 -8.18066 0.0008906959 -0.0060494317 0.0029943692 0.0057271502 -8.18066 0 1365100 -8.18066 -8.18066 -0.00056848131 -0.00098135685 -0.00021593663 -0.00050815043 -8.18066 0 1365200 -8.18066 -8.18066 3.5148939e-05 -0.00020649091 9.7670189e-06 0.00030217071 -8.18066 0 1365290 -8.18066 -8.18066 -1.9582287e-08 3.0635724e-08 -4.8483087e-07 3.9544829e-07 -8.18066 0 Loop time of 11.2399 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1805230337 -8.18066003303 -8.18066003303 Force two-norm initial, final = 0.0416188 6.4693e-08 Force max component initial, final = 0.0394962 1.24584e-08 Final line search alpha, max atom move = 0.5 6.22919e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 92.10 Neigh | 0.070797 | 0.070797 | 0.070797 | 0.0 | 0.63 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 1.29 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.01 Other | | 0.6706 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1365290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365290 -8.1837882 -8.1837882 -6.0752185 2.9358443 -3.6689065 -17.492593 -8.1837882 0 1365300 -8.1839381 -8.1839381 3.5062432 11.245286 8.4326045 -9.1591609 -8.1839381 0 1365400 -8.1839852 -8.1839852 -0.53210941 -1.1180776 0.81632325 -1.2945739 -8.1839852 0 1365500 -8.1839869 -8.1839869 0.064436758 0.031506379 0.073289737 0.088514159 -8.1839869 0 1365600 -8.183987 -8.183987 -0.0051797519 -0.0041165628 -0.0024697179 -0.0089529749 -8.183987 0 1365700 -8.183987 -8.183987 0.0017205487 0.0032932474 0.002385845 -0.0005174464 -8.183987 0 1365800 -8.183987 -8.183987 0.00032082616 -0.00083671844 -0.00023066911 0.002029866 -8.183987 0 1365822 -8.183987 -8.183987 -0.00083432071 -0.00053057908 -0.0006803784 -0.0012920046 -8.183987 0 Loop time of 8.52814 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18378815111 -8.18398695615 -8.18398695615 Force two-norm initial, final = 0.0497347 4.2121e-06 Force max component initial, final = 0.0470288 3.47366e-06 Final line search alpha, max atom move = 1 3.47366e-06 Iterations, force evaluations = 532 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8609 | 7.8609 | 7.8609 | 0.0 | 92.18 Neigh | 0.075019 | 0.075019 | 0.075019 | 0.0 | 0.88 Comm | 0.098336 | 0.098336 | 0.098336 | 0.0 | 1.15 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.01 Other | | 0.4925 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1365822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365822 -8.1874917 -8.1874917 -6.6998714 3.5594449 -4.3516084 -19.307451 -8.1874917 0 1365900 -8.1877283 -8.1877283 0.40309504 0.40036812 0.089377798 0.71953921 -8.1877283 0 1366000 -8.1877332 -8.1877332 0.14977348 0.013251186 0.22482946 0.2112398 -8.1877332 0 1366100 -8.1877354 -8.1877354 0.30958597 0.53767356 0.20787119 0.18321316 -8.1877354 0 1366200 -8.1877384 -8.1877384 -0.57496127 -0.81488874 -0.21520794 -0.69478714 -8.1877384 0 1366300 -8.1877389 -8.1877389 -0.019855481 0.021277648 -0.05527306 -0.025571031 -8.1877389 0 1366400 -8.1877389 -8.1877389 -0.018786907 -0.0079982629 -0.035258798 -0.013103661 -8.1877389 0 1366500 -8.1877389 -8.1877389 -0.0022177883 0.00049690954 -0.0080181008 0.00086782639 -8.1877389 0 1366600 -8.1877389 -8.1877389 -1.5843292e-05 0.00029045859 -7.0307652e-05 -0.00026768082 -8.1877389 0 1366619 -8.1877389 -8.1877389 6.1512403e-06 4.8784983e-06 6.7727776e-06 6.802445e-06 -8.1877389 0 Loop time of 12.7081 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18749169436 -8.18773888231 -8.18773888231 Force two-norm initial, final = 0.0552104 3.40048e-08 Force max component initial, final = 0.0518929 1.82839e-08 Final line search alpha, max atom move = 1 1.82839e-08 Iterations, force evaluations = 797 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.092 | 12.092 | 12.092 | 0.0 | 95.15 Neigh | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.41 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 1.17 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.17 Other | | 0.3936 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 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 : 1366619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366619 -8.1913374 -8.1913374 -6.7613356 4.1709968 -4.9316925 -19.523311 -8.1913374 0 1366700 -8.1915932 -8.1915932 -0.011836085 -0.0042196602 -0.020849494 -0.010439101 -8.1915932 0 1366800 -8.1915943 -8.1915943 0.059835562 0.044803043 0.083519725 0.051183918 -8.1915943 0 1366900 -8.1915944 -8.1915944 0.010763984 0.022772875 0.015880946 -0.0063618683 -8.1915944 0 1367000 -8.1915945 -8.1915945 0.024018413 0.03697603 0.014640298 0.020438911 -8.1915945 0 1367100 -8.1915945 -8.1915945 -0.0011415459 -0.0010956744 -0.00075181583 -0.0015771475 -8.1915945 0 1367200 -8.1915945 -8.1915945 1.6955183e-05 -5.7106862e-05 5.0684623e-05 5.7287789e-05 -8.1915945 0 1367300 -8.1915945 -8.1915945 2.9973341e-06 1.5572359e-05 1.7425158e-05 -2.4005514e-05 -8.1915945 0 1367325 -8.1915945 -8.1915945 -2.1717694e-08 -1.1554674e-07 9.0802775e-08 -4.040912e-08 -8.1915945 0 Loop time of 11.2756 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19133735689 -8.19159453265 -8.19159453265 Force two-norm initial, final = 0.0564399 1.51876e-08 Force max component initial, final = 0.0524566 3.56722e-09 Final line search alpha, max atom move = 0.5 1.78361e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 93.06 Neigh | 0.051877 | 0.051877 | 0.051877 | 0.0 | 0.46 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 1.43 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.19 Other | | 0.5476 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 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 : 1367325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367325 -8.1948211 -8.1948211 -5.9738193 4.6718996 -5.309065 -17.284293 -8.1948211 0 1367400 -8.1950188 -8.1950188 0.023424208 0.56333139 -0.11392265 -0.37913611 -8.1950188 0 1367500 -8.1950243 -8.1950243 -0.033161974 -0.028836618 0.0011281373 -0.071777443 -8.1950243 0 1367600 -8.195025 -8.195025 -0.0091924052 0.00092202079 0.032565893 -0.061065129 -8.195025 0 1367700 -8.195025 -8.195025 0.0042540305 0.0077551731 -0.0032042454 0.0082111638 -8.195025 0 1367800 -8.195025 -8.195025 -0.00019779876 -0.00035001191 -0.00032856671 8.5182337e-05 -8.195025 0 1367900 -8.195025 -8.195025 7.3631577e-06 -4.3866602e-07 7.369795e-06 1.5158344e-05 -8.195025 0 1367965 -8.195025 -8.195025 4.1456674e-06 4.2739157e-06 4.5501758e-06 3.6129108e-06 -8.195025 0 Loop time of 10.2056 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19482105164 -8.19502498433 -8.19502498433 Force two-norm initial, final = 0.0512091 1.94424e-08 Force max component initial, final = 0.0464262 1.22202e-08 Final line search alpha, max atom move = 1 1.22202e-08 Iterations, force evaluations = 640 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5448 | 9.5448 | 9.5448 | 0.0 | 93.53 Neigh | 0.070373 | 0.070373 | 0.070373 | 0.0 | 0.69 Comm | 0.18285 | 0.18285 | 0.18285 | 0.0 | 1.79 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.21 Other | | 0.3855 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1367965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367965 -8.1972018 -8.1972018 -3.9466282 5.0762721 -5.3170488 -11.599108 -8.1972018 0 1368000 -8.1972887 -8.1972887 -0.097598699 -0.073591861 -0.12324867 -0.095955563 -8.1972887 0 1368100 -8.1972947 -8.1972947 0.038812569 0.048972725 -0.02972563 0.097190611 -8.1972947 0 1368200 -8.1972947 -8.1972947 0.012755322 0.033496568 -0.0029447899 0.0077141897 -8.1972947 0 1368300 -8.1972947 -8.1972947 0.0036914392 0.0013788037 0.0058369156 0.0038585982 -8.1972947 0 1368400 -8.1972947 -8.1972947 0.00021270742 -0.00041866999 0.0015076447 -0.00045085251 -8.1972947 0 1368496 -8.1972947 -8.1972947 7.388469e-06 2.9639352e-05 -2.8690529e-05 2.1216584e-05 -8.1972947 0 Loop time of 8.49017 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19720184118 -8.19729473551 -8.19729473551 Force two-norm initial, final = 0.0375319 2.14613e-07 Force max component initial, final = 0.0311474 7.9562e-08 Final line search alpha, max atom move = 1 7.9562e-08 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.021 | 8.021 | 8.021 | 0.0 | 94.47 Neigh | 0.046158 | 0.046158 | 0.046158 | 0.0 | 0.54 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 1.68 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.01 Other | | 0.2794 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1368496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368496 -8.1976372 -8.1976372 -0.51974826 5.2162801 -4.8016193 -1.9739056 -8.1976372 0 1368500 -8.19764 -8.19764 1.3614759 -0.14611868 0.43710385 3.7934425 -8.19764 0 1368600 -8.197642 -8.197642 0.0040233391 -0.0072818207 0.01452671 0.0048251282 -8.197642 0 1368700 -8.197642 -8.197642 0.0055156032 0.0061731771 0.0073093041 0.0030643283 -8.197642 0 1368735 -8.197642 -8.197642 -3.4630141e-05 3.0051677e-05 0.0002499553 -0.0003838974 -8.197642 0 Loop time of 3.82253 on 1 procs for 239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19763722307 -8.19764197584 -8.19764197584 Force two-norm initial, final = 0.0197969 1.95191e-06 Force max component initial, final = 0.014005 1.03073e-06 Final line search alpha, max atom move = 1 1.03073e-06 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6065 | 3.6065 | 3.6065 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029315 | 0.029315 | 0.029315 | 0.0 | 0.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.01 Other | | 0.1861 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1368735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368735 -8.1955688 -8.1955688 3.9129865 4.8826198 -3.7598436 10.616183 -8.1955688 0 1368800 -8.195637 -8.195637 -0.053572791 -0.17824232 -0.14248648 0.16001042 -8.195637 0 1368900 -8.1956385 -8.1956385 -0.0057661097 0.024457903 -0.030402517 -0.011353715 -8.1956385 0 1369000 -8.1956386 -8.1956386 -0.028896782 -0.070772154 0.035746796 -0.051664986 -8.1956386 0 1369100 -8.1956386 -8.1956386 -0.00052988874 0.0014601291 0.014118381 -0.017168177 -8.1956386 0 1369200 -8.1956386 -8.1956386 -0.0013782499 -0.0024427564 -0.00043616649 -0.0012558268 -8.1956386 0 1369273 -8.1956386 -8.1956386 -4.1814101e-05 0.0010633829 -0.00084143999 -0.00034738526 -8.1956386 0 Loop time of 8.58069 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19556879143 -8.19563859016 -8.19563859016 Force two-norm initial, final = 0.0335696 4.3474e-06 Force max component initial, final = 0.0285025 2.85521e-06 Final line search alpha, max atom move = 1 2.85521e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1222 | 8.1222 | 8.1222 | 0.0 | 94.66 Neigh | 0.025816 | 0.025816 | 0.025816 | 0.0 | 0.30 Comm | 0.040677 | 0.040677 | 0.040677 | 0.0 | 0.47 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.25 Other | | 0.3703 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1369273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369273 -8.1911705 -8.1911705 8.2899471 4.0083937 -2.4867019 23.34815 -8.1911705 0 1369300 -8.1914653 -8.1914653 2.2983563 4.7475506 2.7327171 -0.58519886 -8.1914653 0 1369400 -8.1914863 -8.1914863 0.024221373 0.08839378 -0.29272692 0.27699726 -8.1914863 0 1369500 -8.1914867 -8.1914867 -0.028056072 0.00050687329 -0.017215008 -0.067460083 -8.1914867 0 1369600 -8.1914867 -8.1914867 0.012568445 0.0067989455 0.015963216 0.014943172 -8.1914867 0 1369700 -8.1914868 -8.1914868 -0.0048689069 -0.0089124077 -0.0065156057 0.00082129262 -8.1914868 0 1369800 -8.1914868 -8.1914868 -0.0003656139 -1.8328408e-05 -0.00022323386 -0.00085527942 -8.1914868 0 1369881 -8.1914868 -8.1914868 3.2696762e-05 3.5990041e-05 2.7489456e-05 3.461079e-05 -8.1914868 0 Loop time of 9.69536 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19117050639 -8.19148675352 -8.19148675352 Force two-norm initial, final = 0.0654827 1.68931e-07 Force max component initial, final = 0.062695 9.66748e-08 Final line search alpha, max atom move = 1 9.66748e-08 Iterations, force evaluations = 608 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2806 | 9.2806 | 9.2806 | 0.0 | 95.72 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 0.30 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 1.08 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.01 Other | | 0.2799 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1369881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369881 -8.1852936 -8.1852936 11.542373 2.7147017 -1.2231233 33.135542 -8.1852936 0 1369900 -8.1858197 -8.1858197 -2.126825 -5.0700707 -8.0323905 6.7219863 -8.1858197 0 1370000 -8.1858973 -8.1858973 0.011706482 0.059954262 -0.17886404 0.15402922 -8.1858973 0 1370100 -8.1858977 -8.1858977 -0.020629386 -0.027113973 -0.036434756 0.0016605717 -8.1858977 0 1370200 -8.1858977 -8.1858977 -0.0039677991 -0.0047482582 -0.0064509074 -0.00070423182 -8.1858977 0 1370300 -8.1858977 -8.1858977 -0.0004423408 -0.00025649291 -0.00067886654 -0.00039166294 -8.1858977 0 1370400 -8.1858977 -8.1858977 -3.5132903e-05 9.3559783e-06 -0.00025529413 0.00014053945 -8.1858977 0 1370500 -8.1858977 -8.1858977 0.00013910094 0.00014756341 2.5680932e-05 0.00024405848 -8.1858977 0 1370598 -8.1858977 -8.1858977 7.2356883e-09 -8.7439482e-08 1.003232e-07 8.8233425e-09 -8.1858977 0 Loop time of 11.4907 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18529357194 -8.1858976815 -8.1858976815 Force two-norm initial, final = 0.0915133 5.24772e-09 Force max component initial, final = 0.0890051 1.09003e-09 Final line search alpha, max atom move = 0.5 5.45015e-10 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 92.77 Neigh | 0.13726 | 0.13726 | 0.13726 | 0.0 | 1.19 Comm | 0.22797 | 0.22797 | 0.22797 | 0.0 | 1.98 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0014906 | 0.0014906 | 0.0014906 | 0.0 | 0.01 Other | | 0.4638 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1370598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370598 -8.1789145 -8.1789145 13.130164 1.2927331 -0.26844027 38.366198 -8.1789145 0 1370600 -8.1789599 -8.1789599 -0.31928001 1.8272534 2.1632681 -4.9483615 -8.1789599 0 1370700 -8.1796923 -8.1796923 -0.036003434 -0.15404976 -0.30508219 0.35112165 -8.1796923 0 1370800 -8.1796944 -8.1796944 -0.018878443 -0.0076758089 -0.0071577568 -0.041801764 -8.1796944 0 1370900 -8.1796944 -8.1796944 -0.0002818196 -0.00051984696 0.00031588412 -0.00064149597 -8.1796944 0 1371000 -8.1796944 -8.1796944 -0.00027006866 -0.00010330903 -3.8694867e-05 -0.00066820208 -8.1796944 0 1371100 -8.1796944 -8.1796944 1.6082593e-06 2.6338047e-06 2.9528485e-06 -7.6187522e-07 -8.1796944 0 1371133 -8.1796944 -8.1796944 -6.7073908e-07 -1.8812482e-06 -2.2388628e-06 2.1078937e-06 -8.1796944 0 Loop time of 8.56949 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 = -8.17891450003 -8.17969440921 -8.17969440921 Force two-norm initial, final = 0.105594 1.2372e-08 Force max component initial, final = 0.103102 6.0195e-09 Final line search alpha, max atom move = 1 6.0195e-09 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1619 | 8.1619 | 8.1619 | 0.0 | 95.24 Neigh | 0.053912 | 0.053912 | 0.053912 | 0.0 | 0.63 Comm | 0.053124 | 0.053124 | 0.053124 | 0.0 | 0.62 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.01 Other | | 0.2993 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1371133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371133 -8.1727206 -8.1727206 13.203558 -0.077305625 0.31712847 39.37085 -8.1727206 0 1371200 -8.1735042 -8.1735042 -0.064014661 -0.48595713 0.53873092 -0.24481777 -8.1735042 0 1371300 -8.1735238 -8.1735238 -0.044026889 -0.36274049 0.088878716 0.14178111 -8.1735238 0 1371400 -8.1735245 -8.1735245 0.053285078 0.24047703 0.025316939 -0.10593873 -8.1735245 0 1371500 -8.1735249 -8.1735249 -0.025002845 -0.28645502 0.15417617 0.057270312 -8.1735249 0 1371600 -8.1735249 -8.1735249 -0.0020170045 -0.0014955835 -0.001918104 -0.0026373259 -8.1735249 0 1371669 -8.1735249 -8.1735249 -0.00046963752 -4.1883874e-05 7.758731e-05 -0.001444616 -8.1735249 0 Loop time of 8.60276 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17272059934 -8.17352492669 -8.17352492669 Force two-norm initial, final = 0.108289 4.06645e-06 Force max component initial, final = 0.105858 3.88399e-06 Final line search alpha, max atom move = 1 3.88399e-06 Iterations, force evaluations = 536 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0342 | 8.0342 | 8.0342 | 0.0 | 93.39 Neigh | 0.088394 | 0.088394 | 0.088394 | 0.0 | 1.03 Comm | 0.12254 | 0.12254 | 0.12254 | 0.0 | 1.42 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.01 Other | | 0.3563 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1371669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371669 -8.1670676 -8.1670676 12.402117 -0.94776936 0.61413585 37.539985 -8.1670676 0 1371700 -8.1677425 -8.1677425 7.2778335 10.802205 8.4245413 2.606754 -8.1677425 0 1371800 -8.1677912 -8.1677912 0.1270511 -0.24997142 0.82768437 -0.19655965 -8.1677912 0 1371900 -8.1677922 -8.1677922 0.14842217 0.26227317 0.025054459 0.15793887 -8.1677922 0 1372000 -8.1677923 -8.1677923 -0.024588632 -0.023914061 0.059803609 -0.10965545 -8.1677923 0 1372100 -8.1677924 -8.1677924 -0.0093596522 0.003443098 -0.021501154 -0.010020901 -8.1677924 0 1372200 -8.1677924 -8.1677924 -0.018718087 0.0028128134 -0.024043492 -0.034923581 -8.1677924 0 1372300 -8.1677924 -8.1677924 -0.0033040665 0.0017686318 -0.0051547562 -0.0065260751 -8.1677924 0 1372400 -8.1677924 -8.1677924 -0.00015278768 -0.00016910097 -0.00015946855 -0.00012979351 -8.1677924 0 1372500 -8.1677924 -8.1677924 -0.00019622505 -0.00025957854 -0.00027039858 -5.8698033e-05 -8.1677924 0 1372516 -8.1677924 -8.1677924 2.6787651e-05 -2.54268e-05 -3.3250149e-05 0.0001390399 -8.1677924 0 Loop time of 13.4838 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 = -8.16706760193 -8.16779244785 -8.16779244785 Force two-norm initial, final = 0.103283 4.43151e-07 Force max component initial, final = 0.100992 3.7404e-07 Final line search alpha, max atom move = 1 3.7404e-07 Iterations, force evaluations = 847 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.682 | 12.682 | 12.682 | 0.0 | 94.05 Neigh | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.88 Comm | 0.2727 | 0.2727 | 0.2727 | 0.0 | 2.02 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.4076 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 1372516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372516 -8.1621037 -8.1621037 11.1169 -1.4267467 0.7222703 34.055177 -8.1621037 0 1372600 -8.1626889 -8.1626889 0.13060136 0.18137888 0.47157883 -0.26115364 -8.1626889 0 1372700 -8.1626979 -8.1626979 -0.12258477 0.072080853 -0.27996847 -0.1598667 -8.1626979 0 1372800 -8.1626994 -8.1626994 -0.066896948 -0.10758624 0.089164514 -0.18226912 -8.1626994 0 1372900 -8.1627002 -8.1627002 0.059806539 0.20168277 0.034732571 -0.056995719 -8.1627002 0 1373000 -8.1627003 -8.1627003 -0.0039128967 -0.0047084024 -0.0022199376 -0.0048103499 -8.1627003 0 1373100 -8.1627003 -8.1627003 4.8068953e-05 1.9519864e-05 -0.00027390727 0.00039859427 -8.1627003 0 1373200 -8.1627003 -8.1627003 1.1019601e-05 9.0071882e-06 2.7171034e-05 -3.11942e-06 -8.1627003 0 1373208 -8.1627003 -8.1627003 7.352526e-05 -7.9976835e-05 0.00012873264 0.00017181997 -8.1627003 0 Loop time of 11.077 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 = -8.16210374875 -8.16270025432 -8.16270025432 Force two-norm initial, final = 0.0937439 6.20116e-07 Force max component initial, final = 0.0916678 4.62487e-07 Final line search alpha, max atom move = 1 4.62487e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 94.31 Neigh | 0.052379 | 0.052379 | 0.052379 | 0.0 | 0.47 Comm | 0.14491 | 0.14491 | 0.14491 | 0.0 | 1.31 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.01 Other | | 0.4317 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1373208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373208 -8.15787 -8.15787 9.6112263 -1.6111695 0.72043744 29.724411 -8.15787 0 1373300 -8.1583261 -8.1583261 -0.16408993 -0.41345105 -0.1520637 0.07324495 -8.1583261 0 1373400 -8.1583275 -8.1583275 -0.027345543 -0.024545356 -0.03406699 -0.023424283 -8.1583275 0 1373500 -8.1583275 -8.1583275 -0.00036030193 0.0038101612 -0.0069696769 0.0020786099 -8.1583275 0 1373600 -8.1583276 -8.1583276 -0.010911626 -0.012634561 -0.010946853 -0.0091534635 -8.1583276 0 1373700 -8.1583276 -8.1583276 -0.0048776283 0.0020698938 0.0024963298 -0.019199108 -8.1583276 0 1373800 -8.1583276 -8.1583276 7.6079424e-05 9.4469379e-05 0.00013493861 -1.1697179e-06 -8.1583276 0 1373850 -8.1583276 -8.1583276 -2.820925e-05 -2.0647224e-05 -2.7896428e-05 -3.6084098e-05 -8.1583276 0 Loop time of 10.2441 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 = -8.1578700215 -8.15832755311 -8.15832755311 Force two-norm initial, final = 0.0818693 1.49495e-07 Force max component initial, final = 0.0800519 9.71788e-08 Final line search alpha, max atom move = 1 9.71788e-08 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7174 | 9.7174 | 9.7174 | 0.0 | 94.86 Neigh | 0.050282 | 0.050282 | 0.050282 | 0.0 | 0.49 Comm | 0.04468 | 0.04468 | 0.04468 | 0.0 | 0.44 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.01 Other | | 0.4301 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1373850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373850 -8.1543566 -8.1543566 8.0512035 -1.575245 0.65953661 25.069319 -8.1543566 0 1373900 -8.1546743 -8.1546743 -0.50696334 -1.0389507 -0.14442624 -0.33751312 -8.1546743 0 1374000 -8.1546854 -8.1546854 -0.021200564 -0.11597703 -0.059756558 0.11213189 -8.1546854 0 1374100 -8.1546856 -8.1546856 -0.073341624 0.0042292294 -0.073646355 -0.15060775 -8.1546856 0 1374200 -8.1546857 -8.1546857 0.043608018 0.068680153 0.0362439 0.0259 -8.1546857 0 1374300 -8.1546857 -8.1546857 -0.00087384176 0.0032913363 0.0015228458 -0.0074357074 -8.1546857 0 1374400 -8.1546857 -8.1546857 4.2993031e-05 -0.00075926191 0.0010098629 -0.00012162192 -8.1546857 0 1374456 -8.1546857 -8.1546857 -1.4043752e-05 -2.457005e-05 -8.641875e-07 -1.6697019e-05 -8.1546857 0 Loop time of 9.66497 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15435660937 -8.15468567897 -8.15468567897 Force two-norm initial, final = 0.0690821 8.74705e-08 Force max component initial, final = 0.0675465 6.62308e-08 Final line search alpha, max atom move = 1 6.62308e-08 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1563 | 9.1563 | 9.1563 | 0.0 | 94.74 Neigh | 0.024557 | 0.024557 | 0.024557 | 0.0 | 0.25 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 1.16 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.01 Other | | 0.3699 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1374456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374456 -8.1515333 -8.1515333 6.5088845 -1.4029088 0.56682863 20.362734 -8.1515333 0 1374500 -8.1517419 -8.1517419 -0.11236593 -0.033509463 -0.14025285 -0.16333546 -8.1517419 0 1374600 -8.1517509 -8.1517509 -0.19158909 0.13186318 -0.4258361 -0.28079435 -8.1517509 0 1374700 -8.1517522 -8.1517522 -0.24839092 -0.37054212 -0.11733402 -0.25729664 -8.1517522 0 1374800 -8.1517529 -8.1517529 -0.018440763 -0.087113713 0.0090129469 0.022778478 -8.1517529 0 1374900 -8.1517533 -8.1517533 -0.00058274914 -0.0010503231 -0.0026592 0.0019612757 -8.1517533 0 1375000 -8.1517533 -8.1517533 -4.2600151e-05 4.2461856e-05 -0.00023497835 6.4716046e-05 -8.1517533 0 1375083 -8.1517533 -8.1517533 3.7758115e-06 2.0804898e-05 -6.2038395e-06 -3.2736235e-06 -8.1517533 0 Loop time of 10.0198 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 = -8.15153334019 -8.1517533262 -8.1517533262 Force two-norm initial, final = 0.0561352 7.20314e-08 Force max component initial, final = 0.0548874 5.60998e-08 Final line search alpha, max atom move = 1 5.60998e-08 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3305 | 9.3305 | 9.3305 | 0.0 | 93.12 Neigh | 0.07097 | 0.07097 | 0.07097 | 0.0 | 0.71 Comm | 0.17516 | 0.17516 | 0.17516 | 0.0 | 1.75 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.01 Other | | 0.4417 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1375083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375083 -8.1493622 -8.1493622 4.9345569 -1.2712764 0.43173772 15.643209 -8.1493622 0 1375100 -8.1494735 -8.1494735 -0.53269499 -0.60923476 -0.51739322 -0.47145698 -8.1494735 0 1375200 -8.1494924 -8.1494924 -0.14899759 -0.2093384 -0.20438407 -0.033270298 -8.1494924 0 1375300 -8.1494932 -8.1494932 -0.11369092 -0.043412481 -0.1225313 -0.17512897 -8.1494932 0 1375400 -8.1494939 -8.1494939 -0.070296907 -0.14906052 0.052450201 -0.1142804 -8.1494939 0 1375500 -8.1494947 -8.1494947 0.025812098 0.024659005 0.040754351 0.012022939 -8.1494947 0 1375600 -8.1494948 -8.1494948 -0.0064464284 8.0368796e-05 -0.0061103903 -0.013309264 -8.1494948 0 1375700 -8.1494948 -8.1494948 -0.00079073871 -0.00055629676 -0.004317696 0.0025017766 -8.1494948 0 1375800 -8.1494948 -8.1494948 0.00058709898 0.00026417889 0.00015640522 0.0013407128 -8.1494948 0 1375900 -8.1494948 -8.1494948 4.715517e-06 -0.0001012615 0.00019509976 -7.9691711e-05 -8.1494948 0 1375903 -8.1494948 -8.1494948 -8.775665e-06 -3.2653196e-05 -1.2339631e-05 1.8665833e-05 -8.1494948 0 Loop time of 13.0452 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 = -8.14936222047 -8.14949477597 -8.14949477597 Force two-norm initial, final = 0.0431691 1.28841e-07 Force max component initial, final = 0.0421803 8.80711e-08 Final line search alpha, max atom move = 1 8.80711e-08 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 93.82 Neigh | 0.028655 | 0.028655 | 0.028655 | 0.0 | 0.22 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.86 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.01 Other | | 0.6627 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 1375903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375903 -8.1478096 -8.1478096 3.5446298 -0.92412116 0.32861429 11.229396 -8.1478096 0 1376000 -8.1478787 -8.1478787 0.035498106 0.027762103 0.041682826 0.03704939 -8.1478787 0 1376100 -8.1478789 -8.1478789 0.0048848694 0.017433017 -0.0071594685 0.0043810597 -8.1478789 0 1376200 -8.1478789 -8.1478789 0.00281173 0.0020651874 0.0015155672 0.0048544353 -8.1478789 0 1376300 -8.147879 -8.147879 -0.001435327 -0.0028958837 -0.00060536084 -0.00080473659 -8.147879 0 1376376 -8.147879 -8.147879 0.0001295044 0.00012132908 0.00014440007 0.00012278406 -8.147879 0 Loop time of 7.52591 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 = -8.14780959259 -8.14787895389 -8.14787895389 Force two-norm initial, final = 0.0309914 6.33724e-07 Force max component initial, final = 0.030287 3.89532e-07 Final line search alpha, max atom move = 1 3.89532e-07 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1571 | 7.1571 | 7.1571 | 0.0 | 95.10 Neigh | 0.04882 | 0.04882 | 0.04882 | 0.0 | 0.65 Comm | 0.078925 | 0.078925 | 0.078925 | 0.0 | 1.05 Output | 0.016422 | 0.016422 | 0.016422 | 0.0 | 0.22 Modify | 0.021469 | 0.021469 | 0.021469 | 0.0 | 0.29 Other | | 0.2032 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1376376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376376 -8.1468512 -8.1468512 2.1663715 -0.60522749 0.22303489 6.881307 -8.1468512 0 1376400 -8.1468758 -8.1468758 -0.044462793 0.0012163149 -0.075671587 -0.058933108 -8.1468758 0 1376500 -8.1468779 -8.1468779 0.12660615 0.079415875 0.16312514 0.13727742 -8.1468779 0 1376600 -8.146878 -8.146878 -0.02427249 -0.016542947 -0.046344727 -0.0099297952 -8.146878 0 1376700 -8.146878 -8.146878 0.0022573817 0.0035600218 0.0031440579 6.8065291e-05 -8.146878 0 1376800 -8.146878 -8.146878 -0.00024168925 2.3113893e-05 -0.0004099446 -0.00033823703 -8.146878 0 1376900 -8.146878 -8.146878 -7.2911203e-05 -0.00022042548 0.0001149977 -0.00011330583 -8.146878 0 1376962 -8.146878 -8.146878 -4.2149908e-05 -9.3346686e-05 -0.00025885685 0.00022575381 -8.146878 0 Loop time of 9.25891 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14685123347 -8.14687795807 -8.14687795807 Force two-norm initial, final = 0.0190072 9.61903e-07 Force max component initial, final = 0.0185633 6.9838e-07 Final line search alpha, max atom move = 1 6.9838e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2061 | 8.2061 | 8.2061 | 0.0 | 88.63 Neigh | 0.0039711 | 0.0039711 | 0.0039711 | 0.0 | 0.04 Comm | 0.25759 | 0.25759 | 0.25759 | 0.0 | 2.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.23 Other | | 0.7695 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1376962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376962 -8.1464656 -8.1464656 0.87159041 -0.25709001 0.11298681 2.7588744 -8.1464656 0 1377000 -8.1464695 -8.1464695 0.063879516 0.025479641 0.1348284 0.031330505 -8.1464695 0 1377100 -8.14647 -8.14647 0.1170433 0.060048046 0.10310341 0.18797844 -8.14647 0 1377200 -8.14647 -8.14647 0.00051325499 -0.0062150755 0.00016336317 0.0075914774 -8.14647 0 1377300 -8.14647 -8.14647 -0.0030240543 -0.0015144537 -0.0062582839 -0.0012994253 -8.14647 0 1377400 -8.14647 -8.14647 0.00025625811 6.7154872e-05 0.00019525307 0.00050636638 -8.14647 0 1377500 -8.14647 -8.14647 2.597712e-05 1.5967505e-05 5.0337063e-05 1.1626792e-05 -8.14647 0 1377600 -8.14647 -8.14647 8.9193896e-07 9.2344122e-07 -7.0461771e-08 1.8228374e-06 -8.14647 0 1377651 -8.14647 -8.14647 -6.2548825e-09 1.0404211e-08 5.1518797e-08 -8.0687656e-08 -8.14647 0 Loop time of 10.8254 on 1 procs for 689 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14646560827 -8.1464700255 -8.1464700255 Force two-norm initial, final = 0.00762851 2.90824e-10 Force max component initial, final = 0.00744336 2.17693e-10 Final line search alpha, max atom move = 1 2.17693e-10 Iterations, force evaluations = 689 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 93.66 Neigh | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.01 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 1.10 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.16 Other | | 0.5485 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1377651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377651 -8.1466443 -8.1466443 -0.39370803 0.051498425 -0.014910482 -1.217712 -8.1466443 0 1377700 -8.1466451 -8.1466451 -0.0012542511 -0.0032688751 0.0036112262 -0.0041051043 -8.1466451 0 1377800 -8.1466451 -8.1466451 -0.00012241918 -0.0018657594 -0.0089611686 0.01045967 -8.1466451 0 1377900 -8.1466451 -8.1466451 0.00017461552 0.00021299765 0.00031724221 -6.3932988e-06 -8.1466451 0 1377982 -8.1466451 -8.1466451 0.00026749224 0.00019403088 0.00012551507 0.00048293076 -8.1466451 0 Loop time of 5.21643 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14664428104 -8.14664513271 -8.14664513271 Force two-norm initial, final = 0.00335064 1.45677e-06 Force max component initial, final = 0.00328551 1.303e-06 Final line search alpha, max atom move = 1 1.303e-06 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7106 | 4.7106 | 4.7106 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089551 | 0.089551 | 0.089551 | 0.0 | 1.72 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.01 Other | | 0.4155 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1377982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377982 -8.1473955 -8.1473955 -1.6786547 0.32278364 -0.15784239 -5.2009053 -8.1473955 0 1378000 -8.1474097 -8.1474097 -0.11071034 0.43311376 -0.059677352 -0.70556743 -8.1474097 0 1378100 -8.1474112 -8.1474112 0.0091989724 0.0020123909 0.016900404 0.0086841219 -8.1474112 0 1378200 -8.1474112 -8.1474112 0.016529613 0.024874468 -0.0038355544 0.028549925 -8.1474112 0 1378300 -8.1474112 -8.1474112 0.0069027364 -0.0058596713 0.023854134 0.0027137461 -8.1474112 0 1378400 -8.1474112 -8.1474112 0.00012862236 -0.00044931821 0.00042784373 0.00040734158 -8.1474112 0 1378500 -8.1474112 -8.1474112 7.1271006e-05 0.00016575412 0.00036525733 -0.00031719843 -8.1474112 0 1378600 -8.1474112 -8.1474112 9.347836e-09 -1.006969e-07 -1.4035694e-07 2.6909735e-07 -8.1474112 0 1378683 -8.1474112 -8.1474112 -6.4010164e-09 1.0324471e-07 -2.5628339e-07 1.3383563e-07 -8.1474112 0 Loop time of 11.0725 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14739547584 -8.14741124782 -8.14741124782 Force two-norm initial, final = 0.0143282 8.43548e-10 Force max component initial, final = 0.0140323 6.91402e-10 Final line search alpha, max atom move = 1 6.91402e-10 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 92.49 Neigh | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.01 Comm | 0.22519 | 0.22519 | 0.22519 | 0.0 | 2.03 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.16 Other | | 0.5872 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1378683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378683 -8.1487374 -8.1487374 -2.8560326 0.6660359 -0.24902439 -8.9851094 -8.1487374 0 1378700 -8.1487766 -8.1487766 -0.087473422 0.067686754 -1.9111898 1.5810827 -8.1487766 0 1378800 -8.1487842 -8.1487842 -0.055354463 -0.22233966 -0.17372999 0.23000627 -8.1487842 0 1378900 -8.1487857 -8.1487857 0.095411985 0.18917253 0.25216 -0.15509658 -8.1487857 0 1379000 -8.1487858 -8.1487858 -0.012979463 -0.037327898 -0.016137257 0.014526766 -8.1487858 0 1379100 -8.1487859 -8.1487859 -0.016193742 0.013172275 -0.01081002 -0.050943481 -8.1487859 0 1379200 -8.1487859 -8.1487859 0.0031867506 -0.023653322 0.01497367 0.018239904 -8.1487859 0 1379300 -8.1487859 -8.1487859 0.00043690483 0.0012099402 0.0001812296 -8.0455293e-05 -8.1487859 0 1379399 -8.1487859 -8.1487859 5.3747836e-06 -2.6109385e-06 1.8703532e-06 1.6864936e-05 -8.1487859 0 Loop time of 11.3759 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14873743836 -8.14878586136 -8.14878586136 Force two-norm initial, final = 0.0247781 3.62241e-07 Force max component initial, final = 0.0242398 7.8831e-08 Final line search alpha, max atom move = 0.5 3.94155e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8254 | 9.8254 | 9.8254 | 0.0 | 86.37 Neigh | 0.040779 | 0.040779 | 0.040779 | 0.0 | 0.36 Comm | 0.34537 | 0.34537 | 0.34537 | 0.0 | 3.04 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.18 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.01 Other | | 1.142 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1379399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379399 -8.1506931 -8.1506931 -4.0278136 0.96450246 -0.33695482 -12.710988 -8.1506931 0 1379400 -8.1506975 -8.1506975 1.7090467 2.8979065 2.3901618 -0.16092827 -8.1506975 0 1379500 -8.1507905 -8.1507905 0.041195175 0.61504907 0.010374913 -0.50183846 -8.1507905 0 1379600 -8.1507918 -8.1507918 0.072124317 0.10478733 0.12584776 -0.014262135 -8.1507918 0 1379700 -8.1507921 -8.1507921 0.018471073 -0.034152786 0.06009345 0.029472555 -8.1507921 0 1379800 -8.1507922 -8.1507922 -0.0088389284 -0.0027502258 0.013276568 -0.037043127 -8.1507922 0 1379900 -8.1507922 -8.1507922 -0.0013185899 -0.0025505146 -0.0012298555 -0.00017539962 -8.1507922 0 1380000 -8.1507922 -8.1507922 1.0085151e-06 -2.6006704e-06 1.8613615e-06 3.7648544e-06 -8.1507922 0 1380100 -8.1507922 -8.1507922 8.25564e-09 1.3554805e-08 3.547935e-08 -2.4267235e-08 -8.1507922 0 1380105 -8.1507922 -8.1507922 1.2493372e-10 -4.13913e-09 3.1384759e-09 1.3754552e-09 -8.1507922 0 Loop time of 11.2532 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15069307831 -8.15079222163 -8.15079222163 Force two-norm initial, final = 0.0350597 1.31811e-10 Force max component initial, final = 0.0342857 2.8776e-11 Final line search alpha, max atom move = 0.5 1.4388e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 94.67 Neigh | 0.028491 | 0.028491 | 0.028491 | 0.0 | 0.25 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 1.36 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.4171 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1380105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380105 -8.153291 -8.153291 -5.2320146 1.1343124 -0.43291943 -16.397437 -8.153291 0 1380200 -8.1534503 -8.1534503 0.30413189 0.45831247 -0.018691908 0.47277511 -8.1534503 0 1380300 -8.1534541 -8.1534541 0.10455666 -0.11377546 0.22261293 0.20483252 -8.1534541 0 1380400 -8.1534557 -8.1534557 0.19356064 0.075761634 0.0071550217 0.49776527 -8.1534557 0 1380500 -8.1534593 -8.1534593 -0.046788564 -0.15339909 0.02848532 -0.015451926 -8.1534593 0 1380600 -8.1534594 -8.1534594 -0.0014245083 -0.0069405306 0.01208155 -0.0094145439 -8.1534594 0 1380700 -8.1534594 -8.1534594 -0.00086708054 0.011686403 -0.0094015317 -0.004886113 -8.1534594 0 1380800 -8.1534595 -8.1534595 -0.00066742852 0.00565986 -0.010489324 0.0028271788 -8.1534595 0 1380900 -8.1534595 -8.1534595 0.00097537214 0.00076527986 0.00026455222 0.0018962843 -8.1534595 0 1381000 -8.1534595 -8.1534595 -0.00014508537 -0.00020356069 -0.00012321792 -0.0001084775 -8.1534595 0 1381024 -8.1534595 -8.1534595 -8.9060207e-05 -0.00011276509 -0.00019997754 4.5562005e-05 -8.1534595 0 Loop time of 14.5453 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 = -8.15329096792 -8.15345945328 -8.15345945328 Force two-norm initial, final = 0.0452087 7.37252e-07 Force max component initial, final = 0.0442187 5.39125e-07 Final line search alpha, max atom move = 1 5.39125e-07 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.421 | 13.421 | 13.421 | 0.0 | 92.27 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 0.18 Comm | 0.18126 | 0.18126 | 0.18126 | 0.0 | 1.25 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.13 Other | | 0.8988 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1381024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381024 -8.1565609 -8.1565609 -6.4184727 1.2529138 -0.5107283 -19.997603 -8.1565609 0 1381100 -8.1568105 -8.1568105 -0.072364615 -0.17002031 -0.13448597 0.087412434 -8.1568105 0 1381200 -8.1568141 -8.1568141 -0.019670662 -0.15531993 -0.036997067 0.13330501 -8.1568141 0 1381300 -8.1568152 -8.1568152 0.02111397 -0.14519474 0.1715637 0.036972947 -8.1568152 0 1381400 -8.1568164 -8.1568164 -0.38415045 -0.48086402 -0.27851621 -0.39307111 -8.1568164 0 1381500 -8.1568167 -8.1568167 -0.0048769385 -0.0064283534 -0.040386332 0.03218387 -8.1568167 0 1381600 -8.1568167 -8.1568167 0.00043053904 0.00091386704 -0.00083244388 0.001210194 -8.1568167 0 1381700 -8.1568167 -8.1568167 0.0018768324 0.0013775925 0.0022831277 0.0019697769 -8.1568167 0 1381800 -8.1568167 -8.1568167 -0.00047691366 -0.00061387761 -0.00090128459 8.4421221e-05 -8.1568167 0 1381897 -8.1568167 -8.1568167 1.281673e-06 -3.8519736e-06 1.03655e-05 -2.6685076e-06 -8.1568167 0 Loop time of 13.854 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 = -8.15656091112 -8.15681671121 -8.15681671121 Force two-norm initial, final = 0.055112 3.51767e-08 Force max component initial, final = 0.0539105 2.79343e-08 Final line search alpha, max atom move = 1 2.79343e-08 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.202 | 13.202 | 13.202 | 0.0 | 95.29 Neigh | 0.092892 | 0.092892 | 0.092892 | 0.0 | 0.67 Comm | 0.15094 | 0.15094 | 0.15094 | 0.0 | 1.09 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0019684 | 0.0019684 | 0.0019684 | 0.0 | 0.01 Other | | 0.4058 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381897 -8.1605307 -8.1605307 -7.5693057 1.2995004 -0.55956938 -23.447848 -8.1605307 0 1381900 -8.1605559 -8.1605559 2.2648248 -5.8604639 -2.5574645 15.212403 -8.1605559 0 1382000 -8.1608889 -8.1608889 -0.11317952 -0.22236408 -0.27445667 0.15728218 -8.1608889 0 1382100 -8.1608895 -8.1608895 0.0012993999 -0.17504254 0.016083687 0.16285706 -8.1608895 0 1382200 -8.1608896 -8.1608896 0.0046669736 -0.0077376701 0.01255801 0.0091805811 -8.1608896 0 1382300 -8.1608896 -8.1608896 0.0018884905 0.01057397 0.0091876954 -0.014096194 -8.1608896 0 1382400 -8.1608896 -8.1608896 -0.00094846209 -0.00017481678 -0.0014540998 -0.0012164697 -8.1608896 0 1382500 -8.1608896 -8.1608896 -1.3718225e-05 -9.2169586e-06 -1.8730111e-05 -1.3207605e-05 -8.1608896 0 1382502 -8.1608896 -8.1608896 4.7496833e-05 6.3662282e-05 6.5538686e-05 1.3289531e-05 -8.1608896 0 Loop time of 9.62924 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 = -8.16053065003 -8.1608896285 -8.1608896285 Force two-norm initial, final = 0.0645928 2.51333e-07 Force max component initial, final = 0.063188 1.76546e-07 Final line search alpha, max atom move = 1 1.76546e-07 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0841 | 9.0841 | 9.0841 | 0.0 | 94.34 Neigh | 0.058691 | 0.058691 | 0.058691 | 0.0 | 0.61 Comm | 0.20665 | 0.20665 | 0.20665 | 0.0 | 2.15 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.01 Other | | 0.2783 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382502 -8.1652099 -8.1652099 -8.7117058 1.1796555 -0.60621019 -26.708563 -8.1652099 0 1382600 -8.1656793 -8.1656793 -0.83704912 -1.0129058 -1.1633986 -0.33484293 -8.1656793 0 1382700 -8.1656844 -8.1656844 0.067190628 0.13046453 0.076506427 -0.0053990752 -8.1656844 0 1382800 -8.1656845 -8.1656845 0.031534545 0.07338898 0.07848494 -0.057270284 -8.1656845 0 1382900 -8.1656845 -8.1656845 -0.00016543918 -0.00047597293 -0.00026039806 0.00024005343 -8.1656845 0 1383000 -8.1656845 -8.1656845 -0.00031899608 -0.00061723226 -0.00091712352 0.00057736754 -8.1656845 0 1383045 -8.1656845 -8.1656845 -0.00035729285 -0.00045100709 -0.00058735797 -3.351348e-05 -8.1656845 0 Loop time of 8.6915 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16520994862 -8.16568445721 -8.16568445721 Force two-norm initial, final = 0.0735293 2.00071e-06 Force max component initial, final = 0.0719435 1.58144e-06 Final line search alpha, max atom move = 1 1.58144e-06 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7093 | 7.7093 | 7.7093 | 0.0 | 88.70 Neigh | 0.1584 | 0.1584 | 0.1584 | 0.0 | 1.82 Comm | 0.2165 | 0.2165 | 0.2165 | 0.0 | 2.49 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.017487 | 0.017487 | 0.017487 | 0.0 | 0.20 Other | | 0.5896 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383045 -8.1705707 -8.1705707 -9.6836821 0.89583682 -0.55323393 -29.393649 -8.1705707 0 1383100 -8.1711394 -8.1711394 -0.57299099 0.51008527 0.084766373 -2.3138246 -8.1711394 0 1383200 -8.1711549 -8.1711549 0.091383363 0.40650996 -0.1031666 -0.029193264 -8.1711549 0 1383300 -8.1711559 -8.1711559 -0.079923032 -0.021101851 -0.16173889 -0.056928353 -8.1711559 0 1383400 -8.1711565 -8.1711565 -0.18884255 -0.023843053 -0.23035431 -0.3123303 -8.1711565 0 1383500 -8.1711568 -8.1711568 -0.0078437479 0.020710031 -0.13878735 0.094546078 -8.1711568 0 1383600 -8.1711568 -8.1711568 0.041470719 0.069532395 0.02266782 0.032211941 -8.1711568 0 1383700 -8.1711568 -8.1711568 -0.0052106888 0.0021900132 -0.0012997317 -0.016522348 -8.1711568 0 1383800 -8.1711568 -8.1711568 -0.0018285019 -0.0013434331 -0.0019357543 -0.0022063184 -8.1711568 0 1383900 -8.1711568 -8.1711568 -0.00097923811 -0.00088190848 -0.00087122819 -0.0011845777 -8.1711568 0 1383946 -8.1711568 -8.1711568 5.0831169e-05 -1.4391637e-05 3.6976185e-05 0.00012990896 -8.1711568 0 Loop time of 14.3639 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 = -8.17057071269 -8.17115683273 -8.17115683273 Force two-norm initial, final = 0.0808796 3.89641e-07 Force max component initial, final = 0.0791367 3.49765e-07 Final line search alpha, max atom move = 1 3.49765e-07 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 92.60 Neigh | 0.10338 | 0.10338 | 0.10338 | 0.0 | 0.72 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.92 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.01 Other | | 0.8253 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 1383946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383946 -8.1764894 -8.1764894 -10.382874 0.38023491 -0.37885475 -31.150003 -8.1764894 0 1384000 -8.1771235 -8.1771235 0.62189466 1.8608078 -0.22849845 0.23337464 -8.1771235 0 1384100 -8.177156 -8.177156 0.07744279 0.094669525 0.13504252 0.0026163274 -8.177156 0 1384200 -8.1771575 -8.1771575 -0.1673977 -0.14612157 -0.20048796 -0.15558358 -8.1771575 0 1384300 -8.1771587 -8.1771587 -0.058885907 -0.056469583 -0.041781555 -0.078406583 -8.1771587 0 1384400 -8.1771598 -8.1771598 0.16666101 0.20069309 0.10273973 0.19655019 -8.1771598 0 1384500 -8.1771598 -8.1771598 0.0039665192 0.015062797 -0.003263388 0.00010014871 -8.1771598 0 1384600 -8.1771598 -8.1771598 -0.014601881 -0.02270174 -0.0044671989 -0.016636705 -8.1771598 0 1384699 -8.1771598 -8.1771598 0.00013293979 -0.00037032732 0.0011946782 -0.00042553153 -8.1771598 0 Loop time of 11.967 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 = -8.17648941714 -8.17715984317 -8.17715984317 Force two-norm initial, final = 0.0856797 3.67468e-06 Force max component initial, final = 0.0838201 3.21311e-06 Final line search alpha, max atom move = 1 3.21311e-06 Iterations, force evaluations = 753 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.259 | 11.259 | 11.259 | 0.0 | 94.09 Neigh | 0.081627 | 0.081627 | 0.081627 | 0.0 | 0.68 Comm | 0.18326 | 0.18326 | 0.18326 | 0.0 | 1.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.15 Other | | 0.4246 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 32 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 : 1384699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384699 -8.1826896 -8.1826896 -10.625796 -0.5100851 -0.012515314 -31.354789 -8.1826896 0 1384700 -8.1827156 -8.1827156 4.2989091 6.7733666 6.7713424 -0.64798169 -8.1827156 0 1384800 -8.1833714 -8.1833714 -0.10240005 -0.163283 -0.15336368 0.0094465273 -8.1833714 0 1384900 -8.1833786 -8.1833786 -0.11231742 -0.12929735 -0.11225595 -0.095398966 -8.1833786 0 1385000 -8.1833787 -8.1833787 0.059170691 0.063090211 0.02118601 0.093235853 -8.1833787 0 1385100 -8.1833787 -8.1833787 0.0054355215 0.011752588 0.0068446455 -0.0022906692 -8.1833787 0 1385200 -8.1833787 -8.1833787 3.426435e-06 2.0984077e-05 2.4042245e-05 -3.4747017e-05 -8.1833787 0 1385236 -8.1833787 -8.1833787 -0.00041629357 -0.00061279553 -0.00034187311 -0.00029421208 -8.1833787 0 Loop time of 8.61398 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18268958585 -8.18337871617 -8.18337871617 Force two-norm initial, final = 0.0862538 2.05829e-06 Force max component initial, final = 0.084324 1.64692e-06 Final line search alpha, max atom move = 1 1.64692e-06 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8495 | 7.8495 | 7.8495 | 0.0 | 91.13 Neigh | 0.17518 | 0.17518 | 0.17518 | 0.0 | 2.03 Comm | 0.17665 | 0.17665 | 0.17665 | 0.0 | 2.05 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.01 Other | | 0.4113 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 30 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 : 1385236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385236 -8.1886658 -8.1886658 -10.01693 -1.595716 0.63751932 -29.092594 -8.1886658 0 1385300 -8.1892504 -8.1892504 -0.45958489 -0.19151244 -0.47209253 -0.71514971 -8.1892504 0 1385400 -8.189263 -8.189263 0.016313827 0.014801152 0.014130068 0.02001026 -8.189263 0 1385500 -8.1892631 -8.1892631 0.02541659 0.030171282 0.02522507 0.020853419 -8.1892631 0 1385591 -8.1892631 -8.1892631 6.055163e-07 -1.5094881e-06 2.9401238e-06 3.8591316e-07 -8.1892631 0 Loop time of 5.72796 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18866583493 -8.18926308452 -8.18926308452 Force two-norm initial, final = 0.0801698 4.82785e-07 Force max component initial, final = 0.0781973 9.79574e-08 Final line search alpha, max atom move = 0.5 4.89787e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1849 | 5.1849 | 5.1849 | 0.0 | 90.52 Neigh | 0.15302 | 0.15302 | 0.15302 | 0.0 | 2.67 Comm | 0.096141 | 0.096141 | 0.096141 | 0.0 | 1.68 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.01 Other | | 0.2931 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385591 -8.1936543 -8.1936543 -8.2090442 -2.8152166 1.6481632 -23.460079 -8.1936543 0 1385600 -8.1939151 -8.1939151 -1.5458785 0.013473275 0.55020878 -5.2013177 -8.1939151 0 1385700 -8.1940394 -8.1940394 0.027580273 0.085153773 0.0036431143 -0.0060560681 -8.1940394 0 1385800 -8.1940401 -8.1940401 0.038358663 0.19993433 -0.015623231 -0.069235107 -8.1940401 0 1385900 -8.1940402 -8.1940402 -0.03943416 -0.00042000531 -0.082650534 -0.03523194 -8.1940402 0 1386000 -8.1940402 -8.1940402 0.0022736027 0.0053163888 0.0096703016 -0.0081658824 -8.1940402 0 1386100 -8.1940402 -8.1940402 -0.00012228276 -0.00011559951 0.00014372647 -0.00039497525 -8.1940402 0 1386200 -8.1940402 -8.1940402 -3.0127609e-06 -1.6996363e-06 -3.1709211e-06 -4.1677255e-06 -8.1940402 0 1386234 -8.1940402 -8.1940402 -4.4640668e-08 -4.5657581e-09 1.1624267e-07 -2.4559892e-07 -8.1940402 0 Loop time of 10.2639 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19365427973 -8.19404016383 -8.19404016383 Force two-norm initial, final = 0.0651503 7.85461e-10 Force max component initial, final = 0.0630269 6.59872e-10 Final line search alpha, max atom move = 1 6.59872e-10 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3468 | 9.3468 | 9.3468 | 0.0 | 91.06 Neigh | 0.08685 | 0.08685 | 0.08685 | 0.0 | 0.85 Comm | 0.30679 | 0.30679 | 0.30679 | 0.0 | 2.99 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.01 Other | | 0.5218 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1386234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386234 -8.1967728 -8.1967728 -5.1052419 -4.0330416 2.9318875 -14.214572 -8.1967728 0 1386300 -8.196909 -8.196909 0.72814525 -0.12129465 1.2328128 1.0729176 -8.196909 0 1386400 -8.1969105 -8.1969105 -0.029860364 0.066193997 0.12287992 -0.27865501 -8.1969105 0 1386500 -8.196911 -8.196911 -0.012049451 0.029309194 -0.023076524 -0.042381024 -8.196911 0 1386600 -8.1969112 -8.1969112 0.27099201 0.18072386 0.14170157 0.49055059 -8.1969112 0 1386700 -8.1969114 -8.1969114 -0.0014365316 -0.0063558008 -0.0047241551 0.0067703611 -8.1969114 0 1386800 -8.1969114 -8.1969114 -0.0044476165 -0.0057746336 -0.0095626255 0.0019944098 -8.1969114 0 1386900 -8.1969114 -8.1969114 -0.00049243419 -0.00049128614 -0.00042168627 -0.00056433018 -8.1969114 0 1386943 -8.1969114 -8.1969114 -2.7581809e-07 1.0327407e-05 4.5350609e-06 -1.5689922e-05 -8.1969114 0 Loop time of 11.2577 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19677277901 -8.19691139467 -8.19691139467 Force two-norm initial, final = 0.0413549 3.38083e-07 Force max component initial, final = 0.0381739 7.23183e-08 Final line search alpha, max atom move = 0.5 3.61592e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 92.29 Neigh | 0.027576 | 0.027576 | 0.027576 | 0.0 | 0.24 Comm | 0.14476 | 0.14476 | 0.14476 | 0.0 | 1.29 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.01 Other | | 0.6942 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 11 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 : 1386943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386943 -8.1974349 -8.1974349 -1.0567077 -4.9602286 4.3514404 -2.5613348 -8.1974349 0 1387000 -8.1974407 -8.1974407 -0.095918265 -0.17755907 -0.087453694 -0.022742029 -8.1974407 0 1387100 -8.1974408 -8.1974408 0.0031554421 0.002201637 0.02101653 -0.013751841 -8.1974408 0 1387200 -8.1974408 -8.1974408 0.0020173165 -0.0034930347 0.0021580711 0.0073869131 -8.1974408 0 1387300 -8.1974408 -8.1974408 2.2336278e-05 -0.0001101769 -0.00050054826 0.00067773399 -8.1974408 0 1387400 -8.1974408 -8.1974408 0.00017713077 0.00035310607 7.468292e-05 0.00010360331 -8.1974408 0 1387500 -8.1974408 -8.1974408 -4.9277934e-06 -4.930327e-06 -1.6673901e-06 -8.1856631e-06 -8.1974408 0 1387517 -8.1974408 -8.1974408 4.5088932e-07 1.6966404e-06 1.1126174e-06 -1.4565898e-06 -8.1974408 0 Loop time of 9.14375 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19743489288 -8.19744084058 -8.19744084058 Force two-norm initial, final = 0.0190692 1.00584e-08 Force max component initial, final = 0.013318 4.55581e-09 Final line search alpha, max atom move = 1 4.55581e-09 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6698 | 8.6698 | 8.6698 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 1.21 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.01 Other | | 0.3618 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1387517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387517 -8.1957827 -8.1957827 2.9149915 -5.48754 5.4762399 8.7562745 -8.1957827 0 1387600 -8.1958296 -8.1958296 -0.29741643 -0.4132642 -0.70567046 0.22668537 -8.1958296 0 1387700 -8.195832 -8.195832 -0.16504795 -0.42917582 -0.16923454 0.1032665 -8.195832 0 1387800 -8.1958327 -8.1958327 0.0031345188 0.072186693 0.086950288 -0.14973342 -8.1958327 0 1387900 -8.195833 -8.195833 0.022431428 0.013640445 0.05246093 0.0011929092 -8.195833 0 1388000 -8.195833 -8.195833 0.001974511 0.0014536919 -0.00051497679 0.0049848178 -8.195833 0 1388100 -8.195833 -8.195833 3.877238e-06 -3.2101366e-06 6.6073997e-06 8.2344508e-06 -8.195833 0 1388112 -8.195833 -8.195833 2.4866033e-05 4.5614261e-05 -3.9893411e-05 6.8877249e-05 -8.195833 0 Loop time of 9.50238 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19578272573 -8.19583298309 -8.19583298309 Force two-norm initial, final = 0.0318434 2.46592e-07 Force max component initial, final = 0.0235092 1.84917e-07 Final line search alpha, max atom move = 1 1.84917e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.878 | 8.878 | 8.878 | 0.0 | 93.43 Neigh | 0.0041673 | 0.0041673 | 0.0041673 | 0.0 | 0.04 Comm | 0.058871 | 0.058871 | 0.058871 | 0.0 | 0.62 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.22 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.01 Other | | 0.5394 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1388112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388112 -8.1925889 -8.1925889 5.9168622 -5.3681938 5.9875523 17.131228 -8.1925889 0 1388200 -8.192763 -8.192763 -0.0070548511 -0.10631932 -0.28504359 0.37019836 -8.192763 0 1388300 -8.1927649 -8.1927649 -0.087796777 -0.083247161 -0.077397997 -0.10274517 -8.1927649 0 1388400 -8.1927654 -8.1927654 -0.13201629 -0.13344447 -0.046573817 -0.21603057 -8.1927654 0 1388500 -8.1927657 -8.1927657 -0.019743606 -0.1773318 0.0090262599 0.10907472 -8.1927657 0 1388600 -8.1927658 -8.1927658 -0.0015271083 0.010452822 -0.021627875 0.0065937279 -8.1927658 0 1388700 -8.1927658 -8.1927658 -0.00050010024 -0.00779655 0.0034686459 0.0028276034 -8.1927658 0 1388800 -8.1927658 -8.1927658 -0.00011616394 0.00051870013 -0.0017187334 0.00085154151 -8.1927658 0 1388823 -8.1927658 -8.1927658 -1.2697952e-06 3.7271713e-05 -7.3949167e-05 3.2868069e-05 -8.1927658 0 Loop time of 11.2808 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19258886326 -8.19276578144 -8.19276578144 Force two-norm initial, final = 0.0518526 4.14651e-07 Force max component initial, final = 0.046 1.98586e-07 Final line search alpha, max atom move = 0.5 9.92928e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 94.42 Neigh | 0.090837 | 0.090837 | 0.090837 | 0.0 | 0.81 Comm | 0.09977 | 0.09977 | 0.09977 | 0.0 | 0.88 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.19 Other | | 0.4165 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1388823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388823 -8.1958742 -8.1958742 -5.8098513 -1.0819403 -0.033477236 -16.314136 -8.1958742 0 1388900 -8.1960505 -8.1960505 -0.1653059 -0.24291741 -0.4311603 0.17815999 -8.1960505 0 1389000 -8.1960559 -8.1960559 0.20165347 0.173528 0.19089225 0.24054016 -8.1960559 0 1389100 -8.196056 -8.196056 -0.015565501 -0.028180569 -0.023301805 0.0047858709 -8.196056 0 1389200 -8.196056 -8.196056 -0.012550372 -0.012624786 -0.012159072 -0.012867258 -8.196056 0 1389300 -8.196056 -8.196056 0.00072844298 0.0020861359 0.0011942872 -0.0010950942 -8.196056 0 1389400 -8.196056 -8.196056 -0.002840061 -0.0026342093 -0.0034613154 -0.0024246582 -8.196056 0 1389500 -8.196056 -8.196056 9.0695855e-05 -6.913355e-06 3.1534116e-06 0.00027584751 -8.196056 0 1389534 -8.196056 -8.196056 -2.0397325e-06 9.9072101e-06 4.5630494e-06 -2.0589457e-05 -8.196056 0 Loop time of 11.3077 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19587418399 -8.19605604069 -8.19605604069 Force two-norm initial, final = 0.0449948 9.04162e-08 Force max component initial, final = 0.0438163 5.53021e-08 Final line search alpha, max atom move = 0.5 2.7651e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.82 | 10.82 | 10.82 | 0.0 | 95.69 Neigh | 0.04983 | 0.04983 | 0.04983 | 0.0 | 0.44 Comm | 0.084048 | 0.084048 | 0.084048 | 0.0 | 0.74 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.01 Other | | 0.352 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1389534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389534 -8.1924117 -8.1924117 6.6433098 -5.7396814 6.6244661 19.045145 -8.1924117 0 1389600 -8.1926233 -8.1926233 -0.3163781 -1.1647653 0.39107417 -0.17544322 -8.1926233 0 1389700 -8.1926285 -8.1926285 -0.13521516 -0.20001643 -0.14682702 -0.058802028 -8.1926285 0 1389800 -8.1926289 -8.1926289 0.0021884725 0.013979451 0.024402079 -0.031816113 -8.1926289 0 1389900 -8.1926289 -8.1926289 0.013616439 0.038176616 -0.03436766 0.03704036 -8.1926289 0 1390000 -8.192629 -8.192629 2.4321045e-05 0.00055193705 -0.0001580789 -0.00032089502 -8.192629 0 1390100 -8.192629 -8.192629 -8.1385928e-05 -0.00040295501 -0.00042920781 0.00058800503 -8.192629 0 1390200 -8.192629 -8.192629 -2.5170604e-05 -0.00028247947 -0.00034982059 0.00055678826 -8.192629 0 1390238 -8.192629 -8.192629 1.1972439e-05 2.0379116e-05 2.137198e-05 -5.8337801e-06 -8.192629 0 Loop time of 11.1933 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19241171535 -8.19262895689 -8.19262895689 Force two-norm initial, final = 0.0574601 9.29292e-08 Force max component initial, final = 0.0511381 5.7394e-08 Final line search alpha, max atom move = 0.5 2.8697e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 93.54 Neigh | 0.047412 | 0.047412 | 0.047412 | 0.0 | 0.42 Comm | 0.22184 | 0.22184 | 0.22184 | 0.0 | 1.98 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.20 Other | | 0.4321 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1390238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390238 -8.1887161 -8.1887161 7.270182 -4.970115 6.0488803 20.731781 -8.1887161 0 1390300 -8.1889621 -8.1889621 -0.33627943 -0.33319378 -0.37491555 -0.30072897 -8.1889621 0 1390400 -8.188967 -8.188967 0.040252321 0.10524701 -0.091774959 0.10728491 -8.188967 0 1390500 -8.1889671 -8.1889671 0.014881983 0.028588766 -0.0062750282 0.022332212 -8.1889671 0 1390600 -8.1889671 -8.1889671 -0.015684805 -0.018228531 -0.023014882 -0.0058110031 -8.1889671 0 1390700 -8.1889671 -8.1889671 0.0038486091 0.00051061243 0.011721148 -0.00068593277 -8.1889671 0 1390740 -8.1889671 -8.1889671 -0.00016116293 -0.0003989736 -0.00022512132 0.00014060612 -8.1889671 0 Loop time of 8.03143 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 = -8.18871608159 -8.18896708672 -8.18896708672 Force two-norm initial, final = 0.0608038 1.72616e-06 Force max component initial, final = 0.0556816 1.07204e-06 Final line search alpha, max atom move = 1 1.07204e-06 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5592 | 7.5592 | 7.5592 | 0.0 | 94.12 Neigh | 0.065108 | 0.065108 | 0.065108 | 0.0 | 0.81 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 1.71 Output | 0.020605 | 0.020605 | 0.020605 | 0.0 | 0.26 Modify | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.22 Other | | 0.2316 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 1390740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390740 -8.1853087 -8.1853087 6.890893 -4.135779 5.1550909 19.653367 -8.1853087 0 1390800 -8.1855268 -8.1855268 -0.68815718 0.70956383 -0.54616304 -2.2278723 -8.1855268 0 1390900 -8.1855321 -8.1855321 0.1006711 0.16045527 0.076581639 0.064976396 -8.1855321 0 1391000 -8.1855322 -8.1855322 0.0012607716 -0.057487522 0.040994559 0.020275279 -8.1855322 0 1391100 -8.1855322 -8.1855322 0.0054393034 0.0058050527 0.0057871645 0.004725693 -8.1855322 0 1391200 -8.1855322 -8.1855322 0.0001359284 0.0022812781 0.0021027693 -0.0039762623 -8.1855322 0 1391300 -8.1855322 -8.1855322 -0.00037020572 -0.00089148895 -0.00070346739 0.00048433916 -8.1855322 0 1391400 -8.1855322 -8.1855322 4.0025243e-05 5.5374196e-05 5.9639357e-05 5.062175e-06 -8.1855322 0 1391403 -8.1855322 -8.1855322 0.00018770536 0.00010601318 7.9508384e-05 0.00037759451 -8.1855322 0 Loop time of 10.584 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18530873911 -8.18553223222 -8.18553223222 Force two-norm initial, final = 0.0569215 1.08149e-06 Force max component initial, final = 0.0528007 1.0144e-06 Final line search alpha, max atom move = 1 1.0144e-06 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 96.01 Neigh | 0.027169 | 0.027169 | 0.027169 | 0.0 | 0.26 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 1.20 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.01 Other | | 0.2661 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1391403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391403 -8.1824257 -8.1824257 5.8957638 -3.3206419 4.1190784 16.888855 -8.1824257 0 1391500 -8.1825903 -8.1825903 -0.12239116 -0.10611752 -0.092842653 -0.16821331 -8.1825903 0 1391600 -8.1825909 -8.1825909 -0.016826944 -0.049470858 -0.055291524 0.054281549 -8.1825909 0 1391700 -8.182591 -8.182591 0.028772817 -0.0073010538 -0.0020540363 0.095673542 -8.182591 0 1391800 -8.1825911 -8.1825911 0.0084347011 0.0076875381 0.010326364 0.0072902014 -8.1825911 0 1391900 -8.1825911 -8.1825911 -0.0036444662 -0.003963665 0.014735387 -0.021705121 -8.1825911 0 1392000 -8.1825911 -8.1825911 -9.481849e-06 -3.6301631e-05 -9.449528e-06 1.7305611e-05 -8.1825911 0 1392100 -8.1825911 -8.1825911 9.5694436e-05 0.00011212463 0.00012953385 4.5424828e-05 -8.1825911 0 1392200 -8.1825911 -8.1825911 -2.2205632e-06 7.3950037e-06 -4.5165005e-05 3.1108312e-05 -8.1825911 0 1392300 -8.1825911 -8.1825911 1.4218071e-06 1.5410561e-06 2.4336334e-06 2.9073189e-07 -8.1825911 0 1392355 -8.1825911 -8.1825911 1.019343e-07 5.3848953e-07 -2.0617566e-07 -2.6510976e-08 -8.1825911 0 Loop time of 15.1022 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 = -8.18242566769 -8.18259111401 -8.18259111401 Force two-norm initial, final = 0.0486003 1.62851e-09 Force max component initial, final = 0.0453866 1.44759e-09 Final line search alpha, max atom move = 1 1.44759e-09 Iterations, force evaluations = 952 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.31 | 14.31 | 14.31 | 0.0 | 94.76 Neigh | 0.051825 | 0.051825 | 0.051825 | 0.0 | 0.34 Comm | 0.19918 | 0.19918 | 0.19918 | 0.0 | 1.32 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0020382 | 0.0020382 | 0.0020382 | 0.0 | 0.01 Other | | 0.5385 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1392355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392355 -8.1801821 -8.1801821 4.6118057 -2.5024871 3.0741675 13.263737 -8.1801821 0 1392400 -8.1802813 -8.1802813 0.22228513 0.32986043 -0.25760189 0.59459686 -8.1802813 0 1392500 -8.1802846 -8.1802846 -0.074922491 -0.051623389 -0.052546836 -0.12059725 -8.1802846 0 1392600 -8.1802848 -8.1802848 -0.056961457 -0.091510844 -0.093063783 0.013690257 -8.1802848 0 1392700 -8.1802848 -8.1802848 0.005077784 -0.0094970845 -0.0071780137 0.03190845 -8.1802848 0 1392800 -8.1802848 -8.1802848 -0.017878718 -0.019675181 -0.018493394 -0.01546758 -8.1802848 0 1392900 -8.1802848 -8.1802848 -0.00072675353 0.00014281288 -0.00055349099 -0.0017695825 -8.1802848 0 1393000 -8.1802848 -8.1802848 -7.3668176e-06 -0.00018957315 0.00014977648 1.7696218e-05 -8.1802848 0 1393100 -8.1802848 -8.1802848 -1.0602098e-05 -6.3782371e-06 -9.7561897e-06 -1.5671867e-05 -8.1802848 0 1393200 -8.1802848 -8.1802848 -1.6434508e-07 -2.8861347e-07 -1.5472705e-07 -4.9694719e-08 -8.1802848 0 1393300 -8.1802848 -8.1802848 -7.9487891e-08 -1.8743434e-07 -4.128929e-07 3.6186357e-07 -8.1802848 0 1393400 -8.1802848 -8.1802848 5.6817969e-09 7.82989e-09 -1.9256066e-08 2.8471566e-08 -8.1802848 0 1393462 -8.1802848 -8.1802848 7.3286175e-11 1.1732861e-10 4.833585e-11 5.419407e-11 -8.1802848 0 Loop time of 17.5169 on 1 procs for 1107 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 = -8.18018208574 -8.18028481407 -8.18028481407 Force two-norm initial, final = 0.03802 6.23454e-13 Force max component initial, final = 0.0356535 3.15463e-13 Final line search alpha, max atom move = 0.5 1.57731e-13 Iterations, force evaluations = 1107 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 90.26 Neigh | 0.065335 | 0.065335 | 0.065335 | 0.0 | 0.37 Comm | 0.32332 | 0.32332 | 0.32332 | 0.0 | 1.85 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.079993 | 0.079993 | 0.079993 | 0.0 | 0.46 Other | | 1.238 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393462 -8.1786329 -8.1786329 3.2004553 -1.6799262 2.0757805 9.2055115 -8.1786329 0 1393500 -8.1786785 -8.1786785 0.66526799 -0.024669591 1.3865482 0.63392531 -8.1786785 0 1393600 -8.1786829 -8.1786829 -0.038559696 -0.047687104 0.0078129306 -0.075804915 -8.1786829 0 1393700 -8.1786829 -8.1786829 -0.0013918488 0.0026655346 -0.0023693362 -0.0044717446 -8.1786829 0 1393800 -8.178683 -8.178683 0.0013360148 -0.00077003444 0.0050475501 -0.00026947139 -8.178683 0 1393900 -8.178683 -8.178683 5.2266494e-05 5.8133665e-05 4.3461664e-05 5.5204152e-05 -8.178683 0 1394000 -8.178683 -8.178683 -1.0759449e-05 -4.6487473e-06 -1.680476e-05 -1.0824839e-05 -8.178683 0 1394069 -8.178683 -8.178683 6.0536077e-07 1.3229302e-06 -5.2307348e-07 1.0162256e-06 -8.178683 0 Loop time of 9.62849 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 = -8.1786328554 -8.17868295078 -8.17868295078 Force two-norm initial, final = 0.0263277 4.70984e-09 Force max component initial, final = 0.0247498 3.55743e-09 Final line search alpha, max atom move = 1 3.55743e-09 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9957 | 8.9957 | 8.9957 | 0.0 | 93.43 Neigh | 0.0079701 | 0.0079701 | 0.0079701 | 0.0 | 0.08 Comm | 0.18569 | 0.18569 | 0.18569 | 0.0 | 1.93 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.22 Other | | 0.4174 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394069 -8.1778018 -8.1778018 1.7186968 -0.89807874 1.0802584 4.9739107 -8.1778018 0 1394100 -8.1778158 -8.1778158 -0.35330887 0.2415681 -0.32094388 -0.98055084 -8.1778158 0 1394200 -8.1778167 -8.1778167 -0.0053654887 -0.01973303 -0.00064604456 0.0042826082 -8.1778167 0 1394300 -8.1778167 -8.1778167 0.00016291796 -0.0014661551 0.00084960181 0.0011053072 -8.1778167 0 1394400 -8.1778167 -8.1778167 1.2144811e-06 -7.9221443e-06 -1.4524926e-05 2.6090514e-05 -8.1778167 0 1394429 -8.1778167 -8.1778167 6.563305e-08 2.1328465e-07 9.8314691e-08 -1.1470019e-07 -8.1778167 0 Loop time of 5.71714 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17780180208 -8.17781670215 -8.17781670215 Force two-norm initial, final = 0.0141998 2.43297e-08 Force max component initial, final = 0.0133747 7.45529e-09 Final line search alpha, max atom move = 0.5 3.72765e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6037 | 5.6037 | 5.6037 | 0.0 | 98.02 Neigh | 0.023075 | 0.023075 | 0.023075 | 0.0 | 0.40 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 0.23 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.01 Other | | 0.07629 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1394429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394429 -8.1776976 -8.1776976 0.25941055 -0.13435831 0.16721233 0.74537763 -8.1776976 0 1394500 -8.1776979 -8.1776979 0.014500014 0.018444085 0.0097229452 0.015333012 -8.1776979 0 1394587 -8.1776979 -8.1776979 -0.00057041972 -0.00040762081 0.00026797972 -0.0015716181 -8.1776979 0 Loop time of 2.49691 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17769755014 -8.177697912 -8.177697912 Force two-norm initial, final = 0.00213528 4.64666e-06 Force max component initial, final = 0.00200446 4.22638e-06 Final line search alpha, max atom move = 1 4.22638e-06 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2533 | 2.2533 | 2.2533 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087336 | 0.087336 | 0.087336 | 0.0 | 3.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Other | | 0.1559 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1394587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394587 -8.1783213 -8.1783213 -1.1787631 0.6028617 -0.7278853 -3.4112656 -8.1783213 0 1394600 -8.178327 -8.178327 -0.094652637 -0.18469148 -0.079931885 -0.019334546 -8.178327 0 1394700 -8.1783282 -8.1783282 0.053450392 -0.042952206 0.080645418 0.12265797 -8.1783282 0 1394800 -8.1783283 -8.1783283 0.03652093 0.014458052 0.043645059 0.051459678 -8.1783283 0 1394900 -8.1783283 -8.1783283 0.0096202359 0.011792387 0.0055775385 0.011490782 -8.1783283 0 1395000 -8.1783283 -8.1783283 0.011270271 0.0017387499 0.021881413 0.010190649 -8.1783283 0 1395100 -8.1783283 -8.1783283 1.3764133e-05 -2.489283e-05 -8.4795576e-06 7.4664788e-05 -8.1783283 0 1395165 -8.1783283 -8.1783283 -4.7930154e-07 6.4229019e-05 -5.8545271e-05 -7.1216524e-06 -8.1783283 0 Loop time of 9.26498 on 1 procs for 578 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 = -8.17832131082 -8.17832831021 -8.17832831021 Force two-norm initial, final = 0.00971528 2.35693e-07 Force max component initial, final = 0.00917366 1.72715e-07 Final line search alpha, max atom move = 1 1.72715e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9109 | 8.9109 | 8.9109 | 0.0 | 96.18 Neigh | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.23 Comm | 0.12422 | 0.12422 | 0.12422 | 0.0 | 1.34 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.01 Other | | 0.2067 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1395165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395165 -8.1796658 -8.1796658 -2.6311897 1.2538503 -1.6513701 -7.4960495 -8.1796658 0 1395200 -8.1796984 -8.1796984 -0.02917569 -0.56219312 0.3855431 0.089122952 -8.1796984 0 1395300 -8.1796999 -8.1796999 -0.085114028 -0.1873407 -0.10677233 0.038770946 -8.1796999 0 1395400 -8.1797001 -8.1797001 -0.026809664 -0.067544875 -0.03789497 0.025010854 -8.1797001 0 1395500 -8.1797001 -8.1797001 -0.010429993 -0.0020702084 -0.021187695 -0.0080320767 -8.1797001 0 1395600 -8.1797001 -8.1797001 0.0079708557 0.012849937 0.0023269093 0.0087357204 -8.1797001 0 1395700 -8.1797001 -8.1797001 -0.0011293739 -0.00060159751 -0.0038754731 0.0010889491 -8.1797001 0 1395707 -8.1797001 -8.1797001 -0.0005476793 -0.001193214 -6.2140292e-06 -0.00044360989 -8.1797001 0 Loop time of 9.14641 on 1 procs for 542 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 = -8.17966580696 -8.17970014212 -8.17970014212 Force two-norm initial, final = 0.0213451 3.55232e-06 Force max component initial, final = 0.0201574 3.20818e-06 Final line search alpha, max atom move = 1 3.20818e-06 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5663 | 8.5663 | 8.5663 | 0.0 | 93.66 Neigh | 0.024464 | 0.024464 | 0.024464 | 0.0 | 0.27 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 1.89 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.01 Other | | 0.3813 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1395707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395707 -8.1817087 -8.1817087 -3.9590373 1.9087574 -2.5304606 -11.255409 -8.1817087 0 1395800 -8.1817842 -8.1817842 0.19224127 0.52892124 0.32990582 -0.28210326 -8.1817842 0 1395900 -8.1817868 -8.1817868 0.26380062 0.28991759 0.049276309 0.45220795 -8.1817868 0 1396000 -8.1817875 -8.1817875 -0.0061649421 -0.14092788 0.076610968 0.04582208 -8.1817875 0 1396100 -8.1817879 -8.1817879 0.071094649 0.055937538 0.080839231 0.076507176 -8.1817879 0 1396200 -8.1817879 -8.1817879 -0.01811746 0.0040074985 -0.018891052 -0.039468825 -8.1817879 0 1396300 -8.1817879 -8.1817879 0.0067502879 0.013402543 -0.015961303 0.022809623 -8.1817879 0 1396400 -8.1817879 -8.1817879 0.00024838038 0.00050219753 0.0013403232 -0.0010973796 -8.1817879 0 1396463 -8.1817879 -8.1817879 -7.1460513e-05 1.9979433e-06 -0.00011842998 -9.7949504e-05 -8.1817879 0 Loop time of 12.8273 on 1 procs for 756 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 = -8.18170873748 -8.18178792111 -8.18178792111 Force two-norm initial, final = 0.0320938 4.76265e-07 Force max component initial, final = 0.0302629 3.18375e-07 Final line search alpha, max atom move = 1 3.18375e-07 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.986 | 11.986 | 11.986 | 0.0 | 93.44 Neigh | 0.067744 | 0.067744 | 0.067744 | 0.0 | 0.53 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.87 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.16 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.01 Other | | 0.6394 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1396463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396463 -8.1844054 -8.1844054 -5.0952093 2.6185209 -3.3852428 -14.518906 -8.1844054 0 1396500 -8.1845336 -8.1845336 0.23655102 -0.69915185 3.1436923 -1.7348873 -8.1845336 0 1396600 -8.1845405 -8.1845405 -0.099607392 -0.081620916 -0.019110109 -0.19809115 -8.1845405 0 1396700 -8.1845405 -8.1845405 -0.0068790316 -0.026317419 -0.0008783988 0.0065587229 -8.1845405 0 1396800 -8.1845405 -8.1845405 -6.8400806e-05 -0.00012124229 8.5873971e-06 -9.2547522e-05 -8.1845405 0 1396900 -8.1845405 -8.1845405 5.0709505e-05 -9.0293884e-06 0.00011266886 4.8489049e-05 -8.1845405 0 1397000 -8.1845405 -8.1845405 1.0346259e-06 4.317598e-07 1.8142957e-06 8.5782217e-07 -8.1845405 0 1397099 -8.1845405 -8.1845405 -2.1768725e-07 1.0858278e-07 -3.8858405e-07 -3.7306047e-07 -8.1845405 0 Loop time of 10.7477 on 1 procs for 636 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 = -8.1844054389 -8.18454052417 -8.18454052417 Force two-norm initial, final = 0.0415471 1.49099e-09 Force max component initial, final = 0.0390303 1.04439e-09 Final line search alpha, max atom move = 1 1.04439e-09 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.034 | 10.034 | 10.034 | 0.0 | 93.36 Neigh | 0.0082879 | 0.0082879 | 0.0082879 | 0.0 | 0.08 Comm | 0.22268 | 0.22268 | 0.22268 | 0.0 | 2.07 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.01 Other | | 0.4814 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397099 -8.1876589 -8.1876589 -6.0261275 3.2832965 -4.2649457 -17.096733 -8.1876589 0 1397100 -8.1876675 -8.1876675 2.5450614 5.2603546 2.352716 0.02211347 -8.1876675 0 1397200 -8.1878489 -8.1878489 0.36611118 0.25621316 0.45709359 0.38502679 -8.1878489 0 1397300 -8.1878502 -8.1878502 -0.035692478 -0.066864771 -0.0032821032 -0.036930559 -8.1878502 0 1397400 -8.1878504 -8.1878504 0.15162458 0.17034796 0.072861023 0.21166476 -8.1878504 0 1397500 -8.1878505 -8.1878505 0.010792155 0.016497435 0.0067610436 0.009117986 -8.1878505 0 1397600 -8.1878505 -8.1878505 0.0013768701 0.0012470901 0.0013665793 0.0015169408 -8.1878505 0 1397700 -8.1878505 -8.1878505 0.00051534685 0.0019665751 -0.00030101598 -0.0001195186 -8.1878505 0 1397800 -8.1878505 -8.1878505 -6.1935939e-06 -8.2579105e-06 1.0932885e-05 -2.1255757e-05 -8.1878505 0 1397805 -8.1878505 -8.1878505 -7.8564475e-09 -2.4484921e-07 1.1449799e-07 1.0678187e-07 -8.1878505 0 Loop time of 11.7592 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18765890478 -8.1878504894 -8.1878504894 Force two-norm initial, final = 0.049194 2.90573e-08 Force max component initial, final = 0.0459491 6.25205e-09 Final line search alpha, max atom move = 0.5 3.12603e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.152 | 11.152 | 11.152 | 0.0 | 94.83 Neigh | 0.0702 | 0.0702 | 0.0702 | 0.0 | 0.60 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 1.05 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.19 Other | | 0.3911 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1397805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397805 -8.1912735 -8.1912735 -6.5095845 4.0225242 -5.047497 -18.503781 -8.1912735 0 1397900 -8.1915003 -8.1915003 0.076848655 0.16200249 0.27632321 -0.20777974 -8.1915003 0 1398000 -8.1915024 -8.1915024 -0.08488105 -0.13403414 -0.1004313 -0.020177705 -8.1915024 0 1398100 -8.1915024 -8.1915024 0.040271173 0.031790863 0.034199929 0.054822727 -8.1915024 0 1398200 -8.1915024 -8.1915024 0.026299922 0.022144909 0.030481601 0.026273255 -8.1915024 0 1398300 -8.1915025 -8.1915025 -0.025104377 0.0002687012 -0.066702497 -0.008879335 -8.1915025 0 1398400 -8.1915025 -8.1915025 -0.007902037 -0.0042180813 -0.02495487 0.0054668406 -8.1915025 0 1398500 -8.1915025 -8.1915025 0.0047420239 0.0097072269 -0.00053378338 0.0050526281 -8.1915025 0 1398600 -8.1915025 -8.1915025 0.0011591271 0.00041329075 0.0018107856 0.001253305 -8.1915025 0 1398700 -8.1915025 -8.1915025 6.8416215e-05 -5.8358995e-06 0.0001272611 8.3823442e-05 -8.1915025 0 1398800 -8.1915025 -8.1915025 2.0632468e-05 -4.372793e-05 4.2660562e-05 6.2964772e-05 -8.1915025 0 1398878 -8.1915025 -8.1915025 -7.9620105e-07 -9.9469728e-07 1.6496862e-06 -3.0435921e-06 -8.1915025 0 Loop time of 17.0496 on 1 procs for 1073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19127348624 -8.19150248592 -8.19150248592 Force two-norm initial, final = 0.0537707 1.0356e-08 Force max component initial, final = 0.0497168 8.17809e-09 Final line search alpha, max atom move = 1 8.17809e-09 Iterations, force evaluations = 1073 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.123 | 16.123 | 16.123 | 0.0 | 94.56 Neigh | 0.048576 | 0.048576 | 0.048576 | 0.0 | 0.28 Comm | 0.19873 | 0.19873 | 0.19873 | 0.0 | 1.17 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.11 Other | | 0.6606 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1398878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398878 -8.194889 -8.194889 -6.32819 4.7704895 -5.6971394 -18.05792 -8.194889 0 1398900 -8.1950857 -8.1950857 0.20429589 0.22321369 0.22851298 0.161161 -8.1950857 0 1399000 -8.1951107 -8.1951107 0.041955962 0.061463593 0.14950827 -0.085103978 -8.1951107 0 1399100 -8.1951108 -8.1951108 0.025034445 0.026183951 0.033549246 0.015370137 -8.1951108 0 1399200 -8.1951108 -8.1951108 0.0012980848 0.0006299058 0.00072242607 0.0025419224 -8.1951108 0 1399300 -8.1951108 -8.1951108 0.00036875452 0.00034941829 0.00016551349 0.00059133179 -8.1951108 0 1399400 -8.1951108 -8.1951108 8.5820595e-05 5.2996443e-05 3.3646269e-05 0.00017081907 -8.1951108 0 1399500 -8.1951108 -8.1951108 8.283041e-06 0.00023929052 -0.00023299609 1.8554697e-05 -8.1951108 0 1399600 -8.1951108 -8.1951108 -2.7921283e-05 -1.4126289e-05 5.8291146e-05 -0.00012792871 -8.1951108 0 1399674 -8.1951108 -8.1951108 -7.4571405e-05 -4.0382813e-05 -0.00011136696 -7.196444e-05 -8.1951108 0 Loop time of 12.6399 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 = -8.19488904682 -8.19511080671 -8.19511080671 Force two-norm initial, final = 0.0535397 3.73281e-07 Force max component initial, final = 0.0485044 2.99085e-07 Final line search alpha, max atom move = 1 2.99085e-07 Iterations, force evaluations = 796 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 93.91 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 0.20 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 1.14 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.18 Other | | 0.5774 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1399674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399674 -8.1979209 -8.1979209 -5.1536158 5.450919 -6.0835143 -14.828252 -8.1979209 0 1399700 -8.1980568 -8.1980568 0.55037404 3.3805491 -0.21946395 -1.5099631 -8.1980568 0 1399800 -8.1980723 -8.1980723 -0.0091940449 0.084757751 -0.044373525 -0.067966361 -8.1980723 0 1399900 -8.1980724 -8.1980724 0.0098409309 0.021571711 0.0090677566 -0.0011166754 -8.1980724 0 1400000 -8.1980724 -8.1980724 0.0041245813 0.0060631438 0.0068299734 -0.00051937338 -8.1980724 0 1400029 -8.1980724 -8.1980724 -2.9314239e-07 7.8428365e-06 -1.0637489e-05 1.9152251e-06 -8.1980724 0 Loop time of 5.67092 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19792091769 -8.19807240017 -8.19807240017 Force two-norm initial, final = 0.0463253 4.17894e-07 Force max component initial, final = 0.0398182 8.24553e-08 Final line search alpha, max atom move = 0.5 4.12276e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3105 | 5.3105 | 5.3105 | 0.0 | 93.64 Neigh | 0.046103 | 0.046103 | 0.046103 | 0.0 | 0.81 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 2.03 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.01 Other | | 0.1981 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1400029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400029 -8.1995638 -8.1995638 -2.6599099 5.9435862 -6.0266853 -7.8966305 -8.1995638 0 1400100 -8.1996072 -8.1996072 -0.16189156 -0.098110337 -0.024317946 -0.36324641 -8.1996072 0 1400200 -8.1996085 -8.1996085 0.065043409 0.059669562 0.0018375762 0.13362309 -8.1996085 0 1400300 -8.1996086 -8.1996086 -0.069422876 -0.073378656 -0.042850626 -0.092039347 -8.1996086 0 1400400 -8.1996088 -8.1996088 0.027490138 0.0079137751 0.0056752678 0.06888137 -8.1996088 0 1400500 -8.1996088 -8.1996088 0.00015692498 -0.0033175288 0.0047456466 -0.00095734289 -8.1996088 0 1400588 -8.1996088 -8.1996088 0.00017210128 0.00086523211 0.00038715386 -0.00073608212 -8.1996088 0 Loop time of 8.90157 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19956384175 -8.19960878111 -8.19960878111 Force two-norm initial, final = 0.0314458 3.26697e-06 Force max component initial, final = 0.0212001 2.32214e-06 Final line search alpha, max atom move = 1 2.32214e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4222 | 8.4222 | 8.4222 | 0.0 | 94.61 Neigh | 0.040669 | 0.040669 | 0.040669 | 0.0 | 0.46 Comm | 0.057533 | 0.057533 | 0.057533 | 0.0 | 0.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.24 Other | | 0.3593 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1400588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400588 -8.1990068 -8.1990068 1.2194243 6.1145513 -5.368778 2.9124997 -8.1990068 0 1400600 -8.1990134 -8.1990134 0.065272453 0.19767858 -0.040162971 0.038301751 -8.1990134 0 1400700 -8.1990145 -8.1990145 -0.04736902 -0.049038035 -0.038385816 -0.05468321 -8.1990145 0 1400800 -8.1990145 -8.1990145 0.0034596168 -0.0022587817 0.0072247399 0.0054128922 -8.1990145 0 1400900 -8.1990145 -8.1990145 9.2131841e-05 0.0016361785 0.0014537594 -0.0028135424 -8.1990145 0 1401000 -8.1990145 -8.1990145 0.0014510774 0.0033173882 0.0012316023 -0.00019575823 -8.1990145 0 1401100 -8.1990145 -8.1990145 7.2177595e-06 2.8188636e-05 1.9202686e-05 -2.5738044e-05 -8.1990145 0 1401191 -8.1990145 -8.1990145 -2.9854927e-07 -3.1282332e-07 -4.5883497e-07 -1.2398953e-07 -8.1990145 0 Loop time of 9.53015 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 = -8.199006801 -8.19901449241 -8.19901449241 Force two-norm initial, final = 0.0232655 2.171e-09 Force max component initial, final = 0.0164139 1.23196e-09 Final line search alpha, max atom move = 1 1.23196e-09 Iterations, force evaluations = 603 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.995 | 8.995 | 8.995 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15671 | 0.15671 | 0.15671 | 0.0 | 1.64 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.01 Other | | 0.3769 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1401191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401191 -8.1958845 -8.1958845 5.8380524 5.6726523 -4.1939315 16.035436 -8.1958845 0 1401200 -8.1959903 -8.1959903 0.84762114 -1.5214492 3.116426 0.94788663 -8.1959903 0 1401300 -8.1960375 -8.1960375 -0.7003514 -0.93702496 -0.42550126 -0.738528 -8.1960375 0 1401400 -8.1960399 -8.1960399 0.01091656 0.12417663 -0.037977003 -0.053449943 -8.1960399 0 1401500 -8.1960401 -8.1960401 -0.033419673 -0.088909318 -0.01238257 0.0010328696 -8.1960401 0 1401600 -8.1960401 -8.1960401 -0.0033065996 -0.0053204818 -0.00020910251 -0.0043902145 -8.1960401 0 1401700 -8.1960401 -8.1960401 -0.00020076506 9.7065248e-05 -7.6707467e-05 -0.00062265296 -8.1960401 0 1401797 -8.1960401 -8.1960401 0.00026002606 0.00024643541 5.6176734e-06 0.00052802509 -8.1960401 0 Loop time of 9.66117 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19588447593 -8.1960401039 -8.1960401039 Force two-norm initial, final = 0.0480175 1.56748e-06 Force max component initial, final = 0.0430476 1.41742e-06 Final line search alpha, max atom move = 1 1.41742e-06 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9965 | 8.9965 | 8.9965 | 0.0 | 93.12 Neigh | 0.025814 | 0.025814 | 0.025814 | 0.0 | 0.27 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 2.05 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.01 Other | | 0.4391 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1401797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401797 -8.1906293 -8.1906293 10.063003 4.6225552 -2.7607039 28.327159 -8.1906293 0 1401800 -8.1906643 -8.1906643 7.7350139 3.9874661 4.7512048 14.466371 -8.1906643 0 1401900 -8.1910801 -8.1910801 -0.43182083 -0.15010045 -0.51807853 -0.62728352 -8.1910801 0 1402000 -8.191084 -8.191084 -0.025022694 0.084805359 -0.13421185 -0.025661594 -8.191084 0 1402100 -8.1910847 -8.1910847 0.10191567 0.10693672 0.045241514 0.15356877 -8.1910847 0 1402200 -8.1910851 -8.1910851 0.0043897052 0.011192421 0.032707289 -0.030730595 -8.1910851 0 1402300 -8.1910851 -8.1910851 -0.0018000552 -0.0017083442 -0.00069971913 -0.0029921022 -8.1910851 0 1402400 -8.1910851 -8.1910851 -1.7949034e-05 -5.2506241e-05 -2.7268893e-05 2.5928031e-05 -8.1910851 0 1402472 -8.1910851 -8.1910851 3.8306448e-05 2.8637688e-05 7.6201917e-06 7.8661465e-05 -8.1910851 0 Loop time of 10.8241 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 = -8.19062932793 -8.19108511043 -8.19108511043 Force two-norm initial, final = 0.0792723 2.25929e-07 Force max component initial, final = 0.0760622 2.11197e-07 Final line search alpha, max atom move = 1 2.11197e-07 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 94.46 Neigh | 0.034182 | 0.034182 | 0.034182 | 0.0 | 0.32 Comm | 0.13646 | 0.13646 | 0.13646 | 0.0 | 1.26 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.4269 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1402472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402472 -8.1842139 -8.1842139 12.855431 3.1305356 -1.4537304 36.889488 -8.1842139 0 1402500 -8.1848678 -8.1848678 -0.22598461 -1.1289644 0.30817302 0.14283755 -8.1848678 0 1402600 -8.1849337 -8.1849337 -0.97693209 -1.5847028 -1.0395409 -0.30655257 -8.1849337 0 1402700 -8.1849425 -8.1849425 0.12552446 0.53185781 -0.4263244 0.27103996 -8.1849425 0 1402800 -8.1849454 -8.1849454 -0.20472324 0.25526435 -0.38527877 -0.48415529 -8.1849454 0 1402900 -8.184949 -8.184949 -0.1104533 -0.0021618637 -0.19547155 -0.1337265 -8.184949 0 1403000 -8.1849492 -8.1849492 -0.038379959 -0.037327847 -0.05433062 -0.023481411 -8.1849492 0 1403100 -8.1849493 -8.1849493 -0.027078506 -0.0062361208 -0.037440528 -0.03755887 -8.1849493 0 1403200 -8.1849493 -8.1849493 -0.024911902 -0.036606696 -0.012612679 -0.02551633 -8.1849493 0 1403300 -8.1849493 -8.1849493 0.0013951956 0.0029835604 -0.005277351 0.0064793773 -8.1849493 0 1403400 -8.1849493 -8.1849493 0.0013450586 0.0022995758 0.00062912503 0.0011064749 -8.1849493 0 1403500 -8.1849493 -8.1849493 -1.7966784e-05 0.0024313441 -3.8038551e-05 -0.0024472059 -8.1849493 0 1403600 -8.1849493 -8.1849493 0.00096968699 0.00091536943 0.00062700592 0.0013666856 -8.1849493 0 1403700 -8.1849493 -8.1849493 4.7957835e-05 8.1085421e-05 4.5592234e-05 1.7195849e-05 -8.1849493 0 1403780 -8.1849493 -8.1849493 -5.860305e-07 -5.7937625e-07 1.9399228e-07 -1.3727075e-06 -8.1849493 0 Loop time of 20.8182 on 1 procs for 1308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18421392827 -8.18494931916 -8.18494931916 Force two-norm initial, final = 0.101908 4.56519e-09 Force max component initial, final = 0.0990914 3.68698e-09 Final line search alpha, max atom move = 1 3.68698e-09 Iterations, force evaluations = 1308 2611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 93.92 Neigh | 0.072039 | 0.072039 | 0.072039 | 0.0 | 0.35 Comm | 0.33044 | 0.33044 | 0.33044 | 0.0 | 1.59 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.023286 | 0.023286 | 0.023286 | 0.0 | 0.11 Other | | 0.8397 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1403780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403780 -8.1775629 -8.1775629 13.953231 1.5589883 -0.49800271 40.798707 -8.1775629 0 1403800 -8.1783103 -8.1783103 -2.6699994 -2.2014731 -5.743642 -0.064883014 -8.1783103 0 1403900 -8.178427 -8.178427 0.36604305 1.2361776 0.22074857 -0.358797 -8.178427 0 1404000 -8.1784325 -8.1784325 -0.077633825 -0.11809679 -0.092067779 -0.022736903 -8.1784325 0 1404100 -8.1784325 -8.1784325 -0.01990351 -0.02810368 -0.040585952 0.0089791014 -8.1784325 0 1404200 -8.1784326 -8.1784326 -0.025012696 -0.027637476 -0.019543714 -0.027856898 -8.1784326 0 1404300 -8.1784326 -8.1784326 0.012636683 0.0032146916 0.020579275 0.014116082 -8.1784326 0 1404400 -8.1784326 -8.1784326 -0.0045102466 -0.0012828332 -0.0012040701 -0.011043836 -8.1784326 0 1404500 -8.1784326 -8.1784326 -0.00089216955 -0.0021754361 -0.0051693662 0.0046682937 -8.1784326 0 1404600 -8.1784326 -8.1784326 0.00036640789 0.00089094703 0.00041177104 -0.0002034944 -8.1784326 0 1404700 -8.1784326 -8.1784326 -0.0004404594 -0.00021475864 -0.00061057601 -0.00049604356 -8.1784326 0 1404800 -8.1784326 -8.1784326 9.5998696e-06 9.1183267e-06 3.7779509e-06 1.5903331e-05 -8.1784326 0 Loop time of 16.2758 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17756288775 -8.17843259156 -8.17843259156 Force two-norm initial, final = 0.112304 5.43267e-08 Force max component initial, final = 0.109647 4.27374e-08 Final line search alpha, max atom move = 1 4.27374e-08 Iterations, force evaluations = 1020 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.297 | 15.297 | 15.297 | 0.0 | 93.99 Neigh | 0.09571 | 0.09571 | 0.09571 | 0.0 | 0.59 Comm | 0.25442 | 0.25442 | 0.25442 | 0.0 | 1.56 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.022555 | 0.022555 | 0.022555 | 0.0 | 0.14 Other | | 0.6057 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 1404800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404800 -8.1712601 -8.1712601 13.661927 0.10907579 0.095783535 40.780921 -8.1712601 0 1404900 -8.1721122 -8.1721122 -0.21604423 -0.38233037 -0.46037615 0.19457383 -8.1721122 0 1405000 -8.1721137 -8.1721137 -0.13304455 -0.20381232 -0.31228476 0.11696344 -8.1721137 0 1405100 -8.1721138 -8.1721138 -0.061567478 -0.072065513 -0.082565643 -0.030071277 -8.1721138 0 1405200 -8.1721139 -8.1721139 -0.0028165699 0.00056792289 -0.0017649013 -0.0072527313 -8.1721139 0 1405300 -8.1721139 -8.1721139 -0.00011222188 -0.00010848506 -0.00022943977 1.2592035e-06 -8.1721139 0 1405400 -8.1721139 -8.1721139 -2.1173275e-06 -4.0788883e-06 -3.7648111e-06 1.4917169e-06 -8.1721139 0 1405467 -8.1721139 -8.1721139 2.2073945e-08 2.6433452e-08 9.4260208e-09 3.0362364e-08 -8.1721139 0 Loop time of 11.038 on 1 procs for 667 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 = -8.17126006724 -8.17211385386 -8.17211385386 Force two-norm initial, final = 0.112156 1.91988e-10 Force max component initial, final = 0.109662 8.16416e-11 Final line search alpha, max atom move = 1 8.16416e-11 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 94.89 Neigh | 0.048481 | 0.048481 | 0.048481 | 0.0 | 0.44 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 0.93 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.01 Other | | 0.4108 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1405467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405467 -8.1655839 -8.1655839 12.627824 -0.80827529 0.41403203 38.277714 -8.1655839 0 1405500 -8.166286 -8.166286 0.23490216 1.4937963 2.3087414 -3.0978312 -8.166286 0 1405600 -8.1663308 -8.1663308 -0.060298971 -0.14107627 -0.11522987 0.075409226 -8.1663308 0 1405700 -8.1663312 -8.1663312 -0.010835354 -0.027528908 -0.0061614342 0.0011842817 -8.1663312 0 1405800 -8.1663312 -8.1663312 -0.0059675282 0.0039833154 -0.013169525 -0.0087163746 -8.1663312 0 1405900 -8.1663313 -8.1663313 0.00016424315 0.00013082564 0.00042078874 -5.8884938e-05 -8.1663313 0 Loop time of 7.42232 on 1 procs for 433 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 = -8.16558391781 -8.16633125139 -8.16633125139 Force two-norm initial, final = 0.105287 1.24647e-06 Force max component initial, final = 0.102991 1.13275e-06 Final line search alpha, max atom move = 1 1.13275e-06 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9838 | 6.9838 | 6.9838 | 0.0 | 94.09 Neigh | 0.081191 | 0.081191 | 0.081191 | 0.0 | 1.09 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 0.51 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.01 Other | | 0.3185 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 1405900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405900 -8.1606382 -8.1606382 11.206581 -1.31588 0.54689537 34.388726 -8.1606382 0 1406000 -8.1612422 -8.1612422 -0.034042648 -0.13338701 0.11897201 -0.087712945 -8.1612422 0 1406100 -8.1612425 -8.1612425 0.0012177982 -0.006129572 -0.0037147684 0.013497735 -8.1612425 0 1406200 -8.1612426 -8.1612426 0.0006797028 0.0028154494 0.001513338 -0.0022896789 -8.1612426 0 1406300 -8.1612426 -8.1612426 0.00042394102 0.00032703751 0.00043615523 0.00050863034 -8.1612426 0 1406400 -8.1612426 -8.1612426 5.574079e-06 8.7268838e-06 1.1100058e-05 -3.1047047e-06 -8.1612426 0 1406500 -8.1612426 -8.1612426 1.1243647e-08 2.3836569e-08 1.1363698e-08 -1.469326e-09 -8.1612426 0 1406600 -8.1612426 -8.1612426 -1.9056878e-09 1.7090017e-08 -6.866575e-09 -1.5940506e-08 -8.1612426 0 1406607 -8.1612426 -8.1612426 -1.1073369e-09 -1.1892732e-09 -7.4238857e-10 -1.3903489e-09 -8.1612426 0 Loop time of 11.9641 on 1 procs for 707 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 = -8.16063819391 -8.16124255657 -8.16124255657 Force two-norm initial, final = 0.0946341 8.25925e-12 Force max component initial, final = 0.0925791 3.74295e-12 Final line search alpha, max atom move = 0.5 1.87148e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.11 | 11.11 | 11.11 | 0.0 | 92.86 Neigh | 0.073343 | 0.073343 | 0.073343 | 0.0 | 0.61 Comm | 0.22056 | 0.22056 | 0.22056 | 0.0 | 1.84 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.18 Other | | 0.5379 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1406607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406607 -8.1564403 -8.1564403 9.6294989 -1.5211398 0.5729858 29.836651 -8.1564403 0 1406700 -8.1568903 -8.1568903 0.28747618 0.11667647 1.0999504 -0.35419834 -8.1568903 0 1406800 -8.1568955 -8.1568955 -0.18559866 -0.18698178 -0.10891766 -0.26089656 -8.1568955 0 1406900 -8.1568982 -8.1568982 -0.021693923 0.035943071 0.048995067 -0.15001991 -8.1568982 0 1407000 -8.1568989 -8.1568989 -0.023856444 0.0053710013 -0.048993214 -0.027947121 -8.1568989 0 1407100 -8.1568989 -8.1568989 -0.040083276 -0.057473554 -0.027072307 -0.035703968 -8.1568989 0 1407200 -8.1568989 -8.1568989 -0.00050516261 -0.014588771 0.010708503 0.002364781 -8.1568989 0 1407300 -8.1568989 -8.1568989 0.001127146 0.00027875636 0.0011593042 0.0019433774 -8.1568989 0 1407356 -8.1568989 -8.1568989 -2.0200914e-06 -9.7831225e-06 -4.4846448e-06 8.2074931e-06 -8.1568989 0 Loop time of 12.631 on 1 procs for 749 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 = -8.15644033969 -8.15689893027 -8.15689893027 Force two-norm initial, final = 0.082152 9.78213e-08 Force max component initial, final = 0.0803664 2.63651e-08 Final line search alpha, max atom move = 0.5 1.31825e-08 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.986 | 11.986 | 11.986 | 0.0 | 94.89 Neigh | 0.067918 | 0.067918 | 0.067918 | 0.0 | 0.54 Comm | 0.21816 | 0.21816 | 0.21816 | 0.0 | 1.73 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.042436 | 0.042436 | 0.042436 | 0.0 | 0.34 Other | | 0.3161 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1407356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407356 -8.1529681 -8.1529681 8.0361825 -1.5023832 0.54148348 25.069447 -8.1529681 0 1407400 -8.1532819 -8.1532819 0.05648765 -0.1485544 0.19333481 0.12468254 -8.1532819 0 1407500 -8.1532951 -8.1532951 0.21414875 0.096949013 0.14421612 0.40128112 -8.1532951 0 1407600 -8.1532955 -8.1532955 -0.035202331 -0.068325033 -0.048807122 0.011525163 -8.1532955 0 1407700 -8.1532956 -8.1532956 -0.028176614 0.037607358 -0.0066065882 -0.11553061 -8.1532956 0 1407800 -8.1532956 -8.1532956 -0.014968318 -0.02649958 -0.048508429 0.030103057 -8.1532956 0 1407900 -8.1532956 -8.1532956 -0.0094655024 -0.014054973 -0.016775512 0.002433977 -8.1532956 0 1408000 -8.1532956 -8.1532956 -0.00066524673 -0.00087559377 -0.00070691906 -0.00041322737 -8.1532956 0 1408062 -8.1532956 -8.1532956 -4.1352154e-06 -4.9861898e-06 -1.894556e-06 -5.5249003e-06 -8.1532956 0 Loop time of 11.9777 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15296805624 -8.15329562766 -8.15329562766 Force two-norm initial, final = 0.0690596 5.54722e-07 Force max component initial, final = 0.0675574 1.14493e-07 Final line search alpha, max atom move = 0.5 5.72465e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 94.20 Neigh | 0.0056875 | 0.0056875 | 0.0056875 | 0.0 | 0.05 Comm | 0.1898 | 0.1898 | 0.1898 | 0.0 | 1.58 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.01 Other | | 0.4971 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1408062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408062 -8.1501846 -8.1501846 6.4933577 -1.3277015 0.48066705 20.327108 -8.1501846 0 1408100 -8.1503915 -8.1503915 -1.8945529 -1.0733499 -1.5485362 -3.0617725 -8.1503915 0 1408200 -8.1504026 -8.1504026 0.067824007 0.03747794 0.035623538 0.13037054 -8.1504026 0 1408300 -8.1504027 -8.1504027 0.082318144 0.032307871 0.030778083 0.18386848 -8.1504027 0 1408400 -8.1504027 -8.1504027 0.0052170022 0.0012939919 0.0069186195 0.0074383951 -8.1504027 0 1408500 -8.1504027 -8.1504027 -7.6697802e-05 0.00021851498 -0.00041662388 -3.1984506e-05 -8.1504027 0 1408550 -8.1504027 -8.1504027 -2.3893128e-05 -3.4627713e-05 1.1162635e-05 -4.8214305e-05 -8.1504027 0 Loop time of 8.26413 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 = -8.15018455289 -8.15040274498 -8.15040274498 Force two-norm initial, final = 0.0560145 2.41111e-07 Force max component initial, final = 0.0548 1.29982e-07 Final line search alpha, max atom move = 1 1.29982e-07 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6319 | 7.6319 | 7.6319 | 0.0 | 92.35 Neigh | 0.085217 | 0.085217 | 0.085217 | 0.0 | 1.03 Comm | 0.081478 | 0.081478 | 0.081478 | 0.0 | 0.99 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.02 Other | | 0.464 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 1408550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408550 -8.1480479 -8.1480479 4.9225305 -1.1925479 0.37541798 15.584721 -8.1480479 0 1408600 -8.1481754 -8.1481754 -0.44094878 -0.4589213 -0.69815942 -0.16576562 -8.1481754 0 1408700 -8.1481788 -8.1481788 -0.068190528 0.14035311 -0.22841321 -0.11651148 -8.1481788 0 1408800 -8.148179 -8.148179 -0.056126037 -0.072232585 -0.0099158933 -0.086229632 -8.148179 0 1408900 -8.148179 -8.148179 -0.00041925502 -0.00051960551 0.0012897827 -0.0020279422 -8.148179 0 1408969 -8.148179 -8.148179 -0.00026961311 -5.7071993e-05 -0.00011456882 -0.00063719853 -8.148179 0 Loop time of 7.11626 on 1 procs for 419 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 = -8.14804794052 -8.14817895993 -8.14817895993 Force two-norm initial, final = 0.0429861 1.99361e-06 Force max component initial, final = 0.0420293 1.71843e-06 Final line search alpha, max atom move = 1 1.71843e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6522 | 6.6522 | 6.6522 | 0.0 | 93.48 Neigh | 0.040915 | 0.040915 | 0.040915 | 0.0 | 0.57 Comm | 0.13532 | 0.13532 | 0.13532 | 0.0 | 1.90 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.01 Other | | 0.2867 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1408969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408969 -8.1465228 -8.1465228 3.5220168 -0.88926858 0.28920546 11.166113 -8.1465228 0 1409000 -8.1465864 -8.1465864 0.75650224 1.2150315 0.4885777 0.56589753 -8.1465864 0 1409100 -8.146591 -8.146591 0.049029074 -0.057951748 0.15523521 0.049803759 -8.146591 0 1409200 -8.146591 -8.146591 -0.015364018 -0.024588737 0.020276661 -0.041779976 -8.146591 0 1409300 -8.146591 -8.146591 -0.00074316685 -0.00027906133 -0.00047080947 -0.0014796298 -8.146591 0 1409400 -8.146591 -8.146591 -2.866342e-05 -4.1737204e-05 -0.00010367668 5.9423619e-05 -8.146591 0 1409481 -8.146591 -8.146591 -3.3516507e-05 1.7533735e-05 1.2784752e-06 -0.00011936173 -8.146591 0 Loop time of 8.6445 on 1 procs for 512 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 = -8.14652275804 -8.14659103985 -8.14659103985 Force two-norm initial, final = 0.0308055 3.27495e-07 Force max component initial, final = 0.0301211 3.21985e-07 Final line search alpha, max atom move = 1 3.21985e-07 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9916 | 7.9916 | 7.9916 | 0.0 | 92.45 Neigh | 0.06298 | 0.06298 | 0.06298 | 0.0 | 0.73 Comm | 0.13617 | 0.13617 | 0.13617 | 0.0 | 1.58 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.02 Other | | 0.4516 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 1409481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409481 -8.1455825 -8.1455825 2.1349237 -0.60108882 0.20390187 6.801958 -8.1455825 0 1409500 -8.1456058 -8.1456058 -0.0077414631 0.014278376 -0.051089194 0.013586428 -8.1456058 0 1409600 -8.1456086 -8.1456086 0.0066082178 0.021576397 -0.00043302234 -0.0013187213 -8.1456086 0 1409700 -8.1456086 -8.1456086 -0.00022573151 0.0031819955 -0.002903397 -0.00095579295 -8.1456086 0 1409800 -8.1456086 -8.1456086 0.00011486569 0.00046206136 -0.00010211906 -1.5345237e-05 -8.1456086 0 1409841 -8.1456086 -8.1456086 -2.3180626e-07 -2.9502901e-06 -7.3784617e-06 9.633333e-06 -8.1456086 0 Loop time of 6.07822 on 1 procs for 360 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14558249988 -8.14560857229 -8.14560857229 Force two-norm initial, final = 0.0187876 6.08992e-08 Force max component initial, final = 0.0183521 2.59915e-08 Final line search alpha, max atom move = 0.5 1.29958e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9415 | 5.9415 | 5.9415 | 0.0 | 97.75 Neigh | 0.024462 | 0.024462 | 0.024462 | 0.0 | 0.40 Comm | 0.05015 | 0.05015 | 0.05015 | 0.0 | 0.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.01 Other | | 0.0612 | | | 1.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1409841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409841 -8.1452069 -8.1452069 0.87569984 -0.22042669 0.11954384 2.7279824 -8.1452069 0 1409900 -8.1452108 -8.1452108 0.019650548 -0.07659913 0.21658773 -0.081036951 -8.1452108 0 1410000 -8.1452111 -8.1452111 0.048901224 0.090412366 0.020340519 0.035950787 -8.1452111 0 1410100 -8.1452112 -8.1452112 0.024089898 0.033307524 0.023276865 0.015685304 -8.1452112 0 1410200 -8.1452112 -8.1452112 0.00075765575 0.00033628332 0.0013765287 0.00056015521 -8.1452112 0 1410300 -8.1452112 -8.1452112 -0.00046423391 -0.0003769848 -0.0017017101 0.00068599313 -8.1452112 0 1410400 -8.1452112 -8.1452112 0.00022844058 -0.00064524489 -0.00094303705 0.0022736037 -8.1452112 0 1410500 -8.1452112 -8.1452112 0.00045326744 -8.2334385e-05 0.00052739085 0.00091474585 -8.1452112 0 1410547 -8.1452112 -8.1452112 -6.8385997e-07 -3.0723352e-06 1.1610629e-06 -1.4030761e-07 -8.1452112 0 Loop time of 11.8262 on 1 procs for 706 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14520688658 -8.14521117692 -8.14521117692 Force two-norm initial, final = 0.00753483 3.6635e-07 Force max component initial, final = 0.00736117 7.79068e-08 Final line search alpha, max atom move = 0.5 3.89534e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 95.07 Neigh | 0.02291 | 0.02291 | 0.02291 | 0.0 | 0.19 Comm | 0.085657 | 0.085657 | 0.085657 | 0.0 | 0.72 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.017954 | 0.017954 | 0.017954 | 0.0 | 0.15 Other | | 0.4564 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1410547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410547 -8.1453897 -8.1453897 -0.41931572 0.024950633 -0.020571402 -1.2623264 -8.1453897 0 1410600 -8.1453906 -8.1453906 0.017869071 0.036662854 0.011077378 0.0058669797 -8.1453906 0 1410700 -8.1453906 -8.1453906 0.0034809232 0.0049413729 0.0021856765 0.0033157204 -8.1453906 0 1410800 -8.1453906 -8.1453906 0.0053122224 0.0029648707 0.0087266873 0.0042451091 -8.1453906 0 1410900 -8.1453906 -8.1453906 2.4118956e-05 -9.5066278e-06 6.2396476e-05 1.9467019e-05 -8.1453906 0 Loop time of 5.8712 on 1 procs for 353 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14538967539 -8.14539059137 -8.14539059137 Force two-norm initial, final = 0.00347144 2.56828e-07 Force max component initial, final = 0.00340642 1.68375e-07 Final line search alpha, max atom move = 0.5 8.41874e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5024 | 5.5024 | 5.5024 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05373 | 0.05373 | 0.05373 | 0.0 | 0.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.01 Other | | 0.3142 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1410900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410900 -8.1461365 -8.1461365 -1.6416467 0.33801717 -0.11545767 -5.1474996 -8.1461365 0 1411000 -8.146152 -8.146152 0.067755829 0.049907113 0.09746227 0.055898103 -8.146152 0 1411100 -8.1461521 -8.1461521 -0.011500624 -0.045450982 0.0050870154 0.0058620952 -8.1461521 0 1411200 -8.1461522 -8.1461522 -0.0022725735 0.00011377391 -0.0006004677 -0.0063310269 -8.1461522 0 1411300 -8.1461522 -8.1461522 0.0002684599 0.00035579156 0.0001184707 0.00033111744 -8.1461522 0 1411400 -8.1461522 -8.1461522 3.9291955e-05 1.2113248e-05 3.8801869e-05 6.696075e-05 -8.1461522 0 1411497 -8.1461522 -8.1461522 -8.1518656e-05 -3.5513914e-05 -0.00019487847 -1.4163583e-05 -8.1461522 0 Loop time of 10.0421 on 1 procs for 597 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 = -8.14613651688 -8.1461521506 -8.1461521506 Force two-norm initial, final = 0.0141867 5.37423e-07 Force max component initial, final = 0.0138903 5.25826e-07 Final line search alpha, max atom move = 1 5.25826e-07 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7289 | 9.7289 | 9.7289 | 0.0 | 96.88 Neigh | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.01 Comm | 0.082252 | 0.082252 | 0.082252 | 0.0 | 0.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.228 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1411497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411497 -8.1474656 -8.1474656 -2.8440568 0.64512026 -0.20172153 -8.9755691 -8.1474656 0 1411500 -8.1474693 -8.1474693 1.440718 -1.5121379 -0.1386728 5.9729648 -8.1474693 0 1411600 -8.1475113 -8.1475113 -0.16590516 -0.058558967 -0.447073 0.0079164898 -8.1475113 0 1411700 -8.1475136 -8.1475136 0.14408345 -0.031099175 0.045405146 0.41794439 -8.1475136 0 1411800 -8.1475139 -8.1475139 0.042282274 0.11364845 0.014223959 -0.001025587 -8.1475139 0 1411900 -8.147514 -8.147514 -0.0038651291 -0.048410088 -0.036296897 0.073111598 -8.147514 0 1412000 -8.147514 -8.147514 0.0057982237 0.0011542445 0.0070818265 0.0091586 -8.147514 0 1412100 -8.147514 -8.147514 -0.00012162133 -0.00029923446 -7.7802593e-05 1.2173067e-05 -8.147514 0 1412162 -8.147514 -8.147514 -1.8208872e-05 -2.6517361e-05 -8.2411003e-07 -2.7285144e-05 -8.147514 0 Loop time of 11.2167 on 1 procs for 665 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 = -8.14746561171 -8.14751396101 -8.14751396101 Force two-norm initial, final = 0.0247457 1.02958e-07 Force max component initial, final = 0.0242179 7.36204e-08 Final line search alpha, max atom move = 1 7.36204e-08 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 92.17 Neigh | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 0.04 Comm | 0.22449 | 0.22449 | 0.22449 | 0.0 | 2.00 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.20 Other | | 0.6276 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1412162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412162 -8.149402 -8.149402 -4.0108512 0.92758898 -0.26970385 -12.690439 -8.149402 0 1412200 -8.1494956 -8.1494956 -0.53774911 -0.60312159 -0.83508196 -0.17504379 -8.1494956 0 1412300 -8.1494988 -8.1494988 -0.11267111 0.12857407 -0.50221245 0.035625057 -8.1494988 0 1412400 -8.1494998 -8.1494998 -0.057905644 0.044394897 -0.061933384 -0.15617844 -8.1494998 0 1412500 -8.1495004 -8.1495004 -0.14729851 -0.24467567 -0.0025573772 -0.19466247 -8.1495004 0 1412600 -8.1495008 -8.1495008 0.13433908 0.12249875 0.10839737 0.17212113 -8.1495008 0 1412700 -8.1495009 -8.1495009 -0.0004245645 0.015680083 0.012641335 -0.029595111 -8.1495009 0 1412800 -8.1495009 -8.1495009 -0.013377727 -0.017106735 -0.01434184 -0.0086846069 -8.1495009 0 1412900 -8.1495009 -8.1495009 -0.00084224588 0.00032139657 -0.0015132964 -0.0013348378 -8.1495009 0 1413000 -8.1495009 -8.1495009 0.00043631803 -0.002150199 0.0019530733 0.0015060797 -8.1495009 0 1413003 -8.1495009 -8.1495009 0.00097445867 0.0011076806 0.00054577494 0.0012699205 -8.1495009 0 Loop time of 14.2735 on 1 procs for 841 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 = -8.14940201407 -8.14950086073 -8.14950086073 Force two-norm initial, final = 0.0349929 4.94574e-06 Force max component initial, final = 0.0342356 3.4259e-06 Final line search alpha, max atom move = 1 3.4259e-06 Iterations, force evaluations = 841 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.348 | 13.348 | 13.348 | 0.0 | 93.52 Neigh | 0.049036 | 0.049036 | 0.049036 | 0.0 | 0.34 Comm | 0.25498 | 0.25498 | 0.25498 | 0.0 | 1.79 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 0.01 Other | | 0.6192 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1413003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413003 -8.1519744 -8.1519744 -5.2239922 1.0596554 -0.35017674 -16.381455 -8.1519744 0 1413100 -8.1521405 -8.1521405 0.11409528 0.17516582 -0.022387442 0.18950747 -8.1521405 0 1413200 -8.1521416 -8.1521416 -0.20275304 -0.34486919 -0.1846693 -0.078720626 -8.1521416 0 1413300 -8.1521422 -8.1521422 0.016136362 -0.0088629169 0.054698466 0.0025735377 -8.1521422 0 1413400 -8.1521426 -8.1521426 0.018299789 0.059467048 -0.023596011 0.019028331 -8.1521426 0 1413500 -8.1521426 -8.1521426 0.0019552494 0.0076241238 0.001846493 -0.0036048685 -8.1521426 0 1413600 -8.1521426 -8.1521426 0.00080265935 -0.0018648476 0.0077710911 -0.0034982655 -8.1521426 0 1413700 -8.1521426 -8.1521426 0.0021285416 0.0061351557 -0.00037510055 0.00062556955 -8.1521426 0 1413800 -8.1521426 -8.1521426 0.00055393458 -0.00024568917 0.00040086574 0.0015066272 -8.1521426 0 1413900 -8.1521426 -8.1521426 -0.00028788088 -0.00026300385 -0.00025831888 -0.00034231991 -8.1521426 0 1414000 -8.1521426 -8.1521426 0.00056371891 0.00082913004 0.00069633618 0.0001656905 -8.1521426 0 1414071 -8.1521426 -8.1521426 -2.7045278e-08 -1.5555155e-06 3.2821636e-06 -1.8077839e-06 -8.1521426 0 Loop time of 17.9513 on 1 procs for 1068 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15197444132 -8.15214263797 -8.15214263797 Force two-norm initial, final = 0.0451476 4.28869e-08 Force max component initial, final = 0.0441824 8.84984e-09 Final line search alpha, max atom move = 0.5 4.42492e-09 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.629 | 16.629 | 16.629 | 0.0 | 92.63 Neigh | 0.042206 | 0.042206 | 0.042206 | 0.0 | 0.24 Comm | 0.19789 | 0.19789 | 0.19789 | 0.0 | 1.10 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0024247 | 0.0024247 | 0.0024247 | 0.0 | 0.01 Other | | 1.08 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1414071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414071 -8.1552173 -8.1552173 -6.3978655 1.198594 -0.39916712 -19.993024 -8.1552173 0 1414100 -8.1554554 -8.1554554 0.47234087 1.6854909 1.6497151 -1.9181834 -8.1554554 0 1414200 -8.1554729 -8.1554729 0.028583209 0.032237143 0.096007847 -0.042495363 -8.1554729 0 1414300 -8.155473 -8.155473 -0.001245743 -0.0014553762 -0.0034834242 0.0012015714 -8.155473 0 1414400 -8.155473 -8.155473 0.00027823461 0.0002590455 0.0005376799 3.7978418e-05 -8.155473 0 1414500 -8.155473 -8.155473 5.41612e-05 9.257666e-05 0.00023989095 -0.00016998401 -8.155473 0 1414515 -8.155473 -8.155473 8.7414737e-06 -4.5303153e-05 7.3322037e-05 -1.7944625e-06 -8.155473 0 Loop time of 7.06001 on 1 procs for 444 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 = -8.15521729404 -8.1554730163 -8.1554730163 Force two-norm initial, final = 0.0550848 2.64702e-07 Force max component initial, final = 0.0539064 1.97628e-07 Final line search alpha, max atom move = 1 1.97628e-07 Iterations, force evaluations = 444 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6938 | 6.6938 | 6.6938 | 0.0 | 94.81 Neigh | 0.067074 | 0.067074 | 0.067074 | 0.0 | 0.95 Comm | 0.086308 | 0.086308 | 0.086308 | 0.0 | 1.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.01 Other | | 0.2118 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 15 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 : 1414515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414515 -8.1591642 -8.1591642 -7.5633345 1.2292708 -0.4258835 -23.493391 -8.1591642 0 1414600 -8.1595194 -8.1595194 0.36503434 0.58296501 0.38750411 0.12463388 -8.1595194 0 1414700 -8.1595235 -8.1595235 0.0038778855 0.093617691 0.027473092 -0.10945713 -8.1595235 0 1414800 -8.1595242 -8.1595242 0.14613714 0.20385953 0.23541592 -0.00086402109 -8.1595242 0 1414900 -8.1595248 -8.1595248 0.061980994 0.053487546 0.069488954 0.062966481 -8.1595248 0 1415000 -8.1595249 -8.1595249 -0.012750719 -0.014493707 -0.013128383 -0.010630067 -8.1595249 0 1415100 -8.1595249 -8.1595249 -0.007741686 -0.010653459 -0.011674585 -0.00089701384 -8.1595249 0 1415200 -8.1595249 -8.1595249 -0.0021972367 -0.0043063602 -0.0049679151 0.002682565 -8.1595249 0 1415300 -8.1595249 -8.1595249 -0.0025670948 -0.003335622 -0.0033115057 -0.0010541566 -8.1595249 0 1415400 -8.1595249 -8.1595249 -2.4086776e-06 -1.5767732e-05 -1.6184323e-05 2.4726022e-05 -8.1595249 0 1415402 -8.1595249 -8.1595249 -6.586434e-05 7.3382219e-05 -7.3603825e-05 -0.00019737141 -8.1595249 0 Loop time of 14.078 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15916418498 -8.15952488591 -8.15952488591 Force two-norm initial, final = 0.0647012 6.08785e-07 Force max component initial, final = 0.0633203 5.31963e-07 Final line search alpha, max atom move = 1 5.31963e-07 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 92.16 Neigh | 0.13872 | 0.13872 | 0.13872 | 0.0 | 0.99 Comm | 0.29032 | 0.29032 | 0.29032 | 0.0 | 2.06 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.022275 | 0.022275 | 0.022275 | 0.0 | 0.16 Other | | 0.6521 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415402 -8.1638382 -8.1638382 -8.7442255 1.0898522 -0.45266301 -26.869866 -8.1638382 0 1415500 -8.1643139 -8.1643139 -0.31307147 -1.4567954 -2.8575391 3.3751201 -8.1643139 0 1415600 -8.1643182 -8.1643182 0.0026107578 0.013839937 0.019427593 -0.025435256 -8.1643182 0 1415700 -8.1643183 -8.1643183 -0.0032931516 -0.0077121006 0.025349677 -0.027517032 -8.1643183 0 1415800 -8.1643184 -8.1643184 -0.010406508 -0.014188697 -0.020130931 0.0031001055 -8.1643184 0 1415900 -8.1643184 -8.1643184 -0.0059698286 -0.0085976884 -0.0091377865 -0.00017401089 -8.1643184 0 1416000 -8.1643184 -8.1643184 -0.011547502 -0.021960758 -0.015999302 0.0033175554 -8.1643184 0 1416100 -8.1643184 -8.1643184 -0.00094116528 -0.001428857 -0.001426136 3.1497191e-05 -8.1643184 0 1416136 -8.1643184 -8.1643184 -0.00034828111 -0.00017174052 -0.00071646267 -0.00015664015 -8.1643184 0 Loop time of 11.6484 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16383822355 -8.16431836001 -8.16431836001 Force two-norm initial, final = 0.0739538 2.38847e-06 Force max component initial, final = 0.0723885 1.92932e-06 Final line search alpha, max atom move = 1 1.92932e-06 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 95.10 Neigh | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.98 Comm | 0.1464 | 0.1464 | 0.1464 | 0.0 | 1.26 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.01 Other | | 0.3087 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 1416136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416136 -8.1692284 -8.1692284 -9.7785618 0.78408837 -0.37700508 -29.742769 -8.1692284 0 1416200 -8.1698112 -8.1698112 0.29445251 1.6536183 0.38450489 -1.1547656 -8.1698112 0 1416300 -8.1698262 -8.1698262 0.024330688 0.10597759 -0.25225011 0.21926459 -8.1698262 0 1416400 -8.1698278 -8.1698278 0.07142202 0.10030922 0.18468598 -0.07072914 -8.1698278 0 1416500 -8.1698285 -8.1698285 -0.0019893994 0.0033836813 0.023141469 -0.032493349 -8.1698285 0 1416600 -8.1698286 -8.1698286 -0.011675246 -0.0076855909 -0.008973641 -0.018366507 -8.1698286 0 1416700 -8.1698287 -8.1698287 -0.0011178685 -0.0032314477 -0.0047330014 0.0046108437 -8.1698287 0 1416800 -8.1698287 -8.1698287 0.0018503506 0.0018018016 0.001273609 0.0024756412 -8.1698287 0 1416900 -8.1698287 -8.1698287 -0.00054819665 -0.00064081507 -0.00074430565 -0.00025946923 -8.1698287 0 1417000 -8.1698287 -8.1698287 0.00041601177 0.00049475003 0.00066042941 9.2855872e-05 -8.1698287 0 1417100 -8.1698287 -8.1698287 -8.8869763e-05 -0.00020617259 -0.00011081781 5.0381114e-05 -8.1698287 0 1417144 -8.1698287 -8.1698287 -5.2909542e-06 -6.1638018e-06 -6.7483515e-06 -2.9607094e-06 -8.1698287 0 Loop time of 15.9714 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16922844186 -8.16982865782 -8.16982865782 Force two-norm initial, final = 0.0818226 2.99144e-08 Force max component initial, final = 0.0800878 1.81623e-08 Final line search alpha, max atom move = 1 1.81623e-08 Iterations, force evaluations = 1008 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.743 | 14.743 | 14.743 | 0.0 | 92.31 Neigh | 0.074064 | 0.074064 | 0.074064 | 0.0 | 0.46 Comm | 0.23728 | 0.23728 | 0.23728 | 0.0 | 1.49 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.018393 | 0.018393 | 0.018393 | 0.0 | 0.12 Other | | 0.898 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1417144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417144 -8.1752437 -8.1752437 -10.593285 0.23647995 -0.18584816 -31.830487 -8.1752437 0 1417200 -8.1759278 -8.1759278 -1.1248534 -1.6139127 -0.98483769 -0.7758097 -8.1759278 0 1417300 -8.1759443 -8.1759443 0.033297706 0.01522078 -0.026351012 0.11102335 -8.1759443 0 1417400 -8.1759444 -8.1759444 0.0012286023 0.011344583 -0.0036029146 -0.0040558614 -8.1759444 0 1417500 -8.1759444 -8.1759444 -0.0036243531 -0.0041225142 -0.0042630125 -0.0024875326 -8.1759444 0 1417600 -8.1759444 -8.1759444 0.00012721199 7.5361989e-05 0.00010274051 0.00020353348 -8.1759444 0 1417700 -8.1759444 -8.1759444 2.8561832e-06 2.1945722e-06 2.4105137e-06 3.9634638e-06 -8.1759444 0 1417800 -8.1759444 -8.1759444 1.4033882e-07 1.4597571e-07 1.1554297e-07 1.5949776e-07 -8.1759444 0 1417856 -8.1759444 -8.1759444 -1.3243992e-08 -1.2881105e-08 -1.3327256e-08 -1.3523614e-08 -8.1759444 0 Loop time of 11.319 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17524370315 -8.17594443049 -8.17594443049 Force two-norm initial, final = 0.087541 1.50381e-10 Force max component initial, final = 0.0856622 3.63963e-11 Final line search alpha, max atom move = 0.5 1.81982e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 93.35 Neigh | 0.15984 | 0.15984 | 0.15984 | 0.0 | 1.41 Comm | 0.18225 | 0.18225 | 0.18225 | 0.0 | 1.61 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.19 Other | | 0.3881 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417856 -8.1816587 -8.1816587 -11.02848 -0.70091317 0.18930085 -32.573829 -8.1816587 0 1417900 -8.1823732 -8.1823732 0.019390509 0.077189994 0.17918242 -0.19820089 -8.1823732 0 1418000 -8.182404 -8.182404 0.20179843 0.60343596 0.43434087 -0.43238154 -8.182404 0 1418100 -8.1824044 -8.1824044 0.015263807 0.067820988 0.12058389 -0.14261345 -8.1824044 0 1418200 -8.1824045 -8.1824045 -0.004947169 -0.013039231 0.068601694 -0.07040397 -8.1824045 0 1418300 -8.1824045 -8.1824045 -0.0006114375 0.00067029038 -0.00084365385 -0.001660949 -8.1824045 0 1418400 -8.1824045 -8.1824045 -0.00023003472 -0.00085178399 4.9617037e-05 0.00011206278 -8.1824045 0 1418500 -8.1824045 -8.1824045 9.7372163e-05 0.0001823935 -4.9330627e-05 0.00015905361 -8.1824045 0 1418560 -8.1824045 -8.1824045 -3.5367347e-07 -9.6867913e-07 -9.8030816e-07 8.8796688e-07 -8.1824045 0 Loop time of 11.2627 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18165872795 -8.18240447515 -8.18240447515 Force two-norm initial, final = 0.0896146 1.57364e-08 Force max component initial, final = 0.087612 3.96729e-09 Final line search alpha, max atom move = 0.5 1.98365e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.209 | 10.209 | 10.209 | 0.0 | 90.65 Neigh | 0.15771 | 0.15771 | 0.15771 | 0.0 | 1.40 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.94 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.01 Other | | 0.7887 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 29 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 : 1418560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418560 -8.1880366 -8.1880366 -10.710093 -1.8575863 0.84340495 -31.116099 -8.1880366 0 1418600 -8.1886876 -8.1886876 2.2130586 2.6886793 1.4226712 2.5278253 -8.1886876 0 1418700 -8.1887227 -8.1887227 0.0098682529 -0.32002944 0.29170347 0.057930722 -8.1887227 0 1418800 -8.1887233 -8.1887233 0.007775947 0.093308343 0.04088521 -0.11086571 -8.1887233 0 1418900 -8.1887236 -8.1887236 -0.00040245123 0.084393532 -0.10450934 0.01890845 -8.1887236 0 1419000 -8.1887239 -8.1887239 0.0012731285 0.0016540454 0.022338626 -0.020173286 -8.1887239 0 1419100 -8.1887239 -8.1887239 -0.0030479973 -0.00018791177 0.0018769078 -0.010832988 -8.1887239 0 1419200 -8.1887239 -8.1887239 0.0049413165 0.010856196 0.0037496314 0.00021812194 -8.1887239 0 1419300 -8.1887239 -8.1887239 0.0034679291 0.0020608186 0.0028129952 0.0055299735 -8.1887239 0 1419400 -8.1887239 -8.1887239 -0.0010054956 -0.0015787031 -0.0005366051 -0.0009011787 -8.1887239 0 1419500 -8.1887239 -8.1887239 0.0002120938 -0.0001901662 0.00077674271 4.9704884e-05 -8.1887239 0 1419600 -8.1887239 -8.1887239 6.4762338e-05 -0.00021843898 0.00021070939 0.00020201661 -8.1887239 0 1419700 -8.1887239 -8.1887239 -4.7184946e-06 0.00011208193 -9.0923193e-05 -3.5314225e-05 -8.1887239 0 1419771 -8.1887239 -8.1887239 4.5112832e-05 0.00010154331 -7.3930841e-06 4.1188267e-05 -8.1887239 0 Loop time of 19.3115 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18803659676 -8.18872392543 -8.18872392543 Force two-norm initial, final = 0.0857758 3.05769e-07 Force max component initial, final = 0.0836431 2.72783e-07 Final line search alpha, max atom move = 1 2.72783e-07 Iterations, force evaluations = 1211 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.127 | 18.127 | 18.127 | 0.0 | 93.87 Neigh | 0.12905 | 0.12905 | 0.12905 | 0.0 | 0.67 Comm | 0.36103 | 0.36103 | 0.36103 | 0.0 | 1.87 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.022963 | 0.022963 | 0.022963 | 0.0 | 0.12 Other | | 0.6711 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1419771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419771 -8.1936758 -8.1936758 -9.2796245 -3.1847815 1.8650037 -26.519096 -8.1936758 0 1419800 -8.194135 -8.194135 1.1415508 2.9573639 1.914691 -1.4474024 -8.194135 0 1419900 -8.1941743 -8.1941743 0.020740341 0.0060623962 0.019656738 0.036501888 -8.1941743 0 1420000 -8.1941745 -8.1941745 -0.0018040268 -0.015017908 -0.0091482824 0.01875411 -8.1941745 0 1420100 -8.1941745 -8.1941745 -0.0012237528 -0.0030215298 -0.0021971408 0.0015474121 -8.1941745 0 1420200 -8.1941745 -8.1941745 -0.0060468862 -0.0057508656 -0.0081945768 -0.0041952161 -8.1941745 0 1420300 -8.1941745 -8.1941745 0.00025155705 -8.4932127e-05 0.00023424779 0.0006053555 -8.1941745 0 Loop time of 8.48403 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 = -8.19367578946 -8.19417450934 -8.19417450934 Force two-norm initial, final = 0.0736437 1.81809e-06 Force max component initial, final = 0.0712481 1.62654e-06 Final line search alpha, max atom move = 1 1.62654e-06 Iterations, force evaluations = 529 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.933 | 7.933 | 7.933 | 0.0 | 93.51 Neigh | 0.073171 | 0.073171 | 0.073171 | 0.0 | 0.86 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 1.21 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.01 Other | | 0.3739 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1420300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420300 -8.197687 -8.197687 -6.501759 -4.5099465 3.244969 -18.2403 -8.197687 0 1420400 -8.1979129 -8.1979129 -0.22516257 -0.040751469 -0.49925956 -0.13547669 -8.1979129 0 1420500 -8.1979173 -8.1979173 -0.30042531 -0.43197033 -0.092358305 -0.37694731 -8.1979173 0 1420600 -8.1979183 -8.1979183 -0.30884866 -0.30483552 -0.30615471 -0.31555576 -8.1979183 0 1420700 -8.1979196 -8.1979196 0.043894009 0.072899174 0.01113456 0.047648292 -8.1979196 0 1420800 -8.1979197 -8.1979197 0.0063643359 0.0099029092 0.0046264578 0.0045636407 -8.1979197 0 1420900 -8.1979197 -8.1979197 0.0042634593 0.018264224 -0.0026394188 -0.002834427 -8.1979197 0 1421000 -8.1979197 -8.1979197 0.00040944641 0.001715537 0.0013545172 -0.0018417149 -8.1979197 0 1421100 -8.1979197 -8.1979197 0.00011754601 0.00011677097 0.00035487439 -0.00011900734 -8.1979197 0 1421200 -8.1979197 -8.1979197 -1.2511503e-05 -2.5278165e-05 -2.3579818e-05 1.1323474e-05 -8.1979197 0 1421300 -8.1979197 -8.1979197 1.7430705e-06 -3.4354924e-06 -1.0364355e-05 1.9029059e-05 -8.1979197 0 1421400 -8.1979197 -8.1979197 2.5947063e-06 2.6454859e-06 2.4353154e-06 2.7033175e-06 -8.1979197 0 1421426 -8.1979197 -8.1979197 4.3634696e-07 7.669186e-07 -2.8771289e-07 8.2983516e-07 -8.1979197 0 Loop time of 18.3439 on 1 procs for 1126 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 = -8.19768703407 -8.19791970985 -8.19791970985 Force two-norm initial, final = 0.0523803 3.20736e-09 Force max component initial, final = 0.0489845 2.22869e-09 Final line search alpha, max atom move = 1 2.22869e-09 Iterations, force evaluations = 1126 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.398 | 17.398 | 17.398 | 0.0 | 94.85 Neigh | 0.074345 | 0.074345 | 0.074345 | 0.0 | 0.41 Comm | 0.26725 | 0.26725 | 0.26725 | 0.0 | 1.46 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.01 Other | | 0.6012 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1421426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421426 -8.1993358 -8.1993358 -2.6699622 -5.6041051 4.7256196 -7.1314011 -8.1993358 0 1421500 -8.1993693 -8.1993693 -0.092856218 -0.49717331 -0.10839518 0.32699984 -8.1993693 0 1421600 -8.1993714 -8.1993714 -0.11367264 -0.17821817 -0.2268624 0.064062658 -8.1993714 0 1421700 -8.1993718 -8.1993718 -0.014370468 -0.11219563 0.015856292 0.05322793 -8.1993718 0 1421800 -8.1993719 -8.1993719 -0.0038041495 -0.0059502957 -0.0043318217 -0.0011303312 -8.1993719 0 1421900 -8.1993719 -8.1993719 0.00093144007 0.0017516206 0.00059459491 0.00044810474 -8.1993719 0 1422000 -8.1993719 -8.1993719 -4.2104961e-05 -0.00013726915 2.4260532e-05 -1.3306262e-05 -8.1993719 0 1422100 -8.1993719 -8.1993719 4.9122304e-07 5.5888284e-06 -3.593433e-06 -5.2172634e-07 -8.1993719 0 1422137 -8.1993719 -8.1993719 -7.6213749e-09 1.0849331e-06 -6.9769091e-07 -4.101063e-07 -8.1993719 0 Loop time of 11.988 on 1 procs for 711 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19933579128 -8.19937187745 -8.19937187745 Force two-norm initial, final = 0.0278017 4.48698e-09 Force max component initial, final = 0.019146 2.91282e-09 Final line search alpha, max atom move = 0.5 1.45641e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 95.91 Neigh | 0.0040469 | 0.0040469 | 0.0040469 | 0.0 | 0.03 Comm | 0.18334 | 0.18334 | 0.18334 | 0.0 | 1.53 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.02 Other | | 0.3001 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1422137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422137 -8.1985306 -8.1985306 1.4076705 -6.2458872 6.0076462 4.4612525 -8.1985306 0 1422200 -8.198546 -8.198546 0.028598209 0.02764674 0.0065810957 0.051566791 -8.198546 0 1422300 -8.1985463 -8.1985463 0.015817482 0.015322439 0.013703921 0.018426087 -8.1985463 0 1422400 -8.1985464 -8.1985464 0.027748533 0.044155389 0.014628691 0.02446152 -8.1985464 0 1422500 -8.1985464 -8.1985464 -0.0029686105 0.037290211 -0.013282809 -0.032913233 -8.1985464 0 1422600 -8.1985464 -8.1985464 0.017885022 0.036642236 0.017558422 -0.00054559105 -8.1985464 0 1422700 -8.1985464 -8.1985464 0.016222351 0.010199168 0.020915904 0.017551981 -8.1985464 0 1422800 -8.1985464 -8.1985464 0.0015686957 -0.0026380163 0.0019862474 0.0053578561 -8.1985464 0 1422900 -8.1985464 -8.1985464 -0.0017717439 2.4024965e-05 -0.0038049204 -0.0015343362 -8.1985464 0 1423000 -8.1985464 -8.1985464 1.467038e-05 -2.5934508e-05 6.8014536e-05 1.9311135e-06 -8.1985464 0 1423100 -8.1985464 -8.1985464 -2.0581338e-06 -7.2425437e-06 -7.6669963e-06 8.7351385e-06 -8.1985464 0 1423194 -8.1985464 -8.1985464 -3.3376683e-10 2.8695221e-10 -2.6137848e-09 1.3255321e-09 -8.1985464 0 Loop time of 17.7445 on 1 procs for 1057 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19853061109 -8.19854642054 -8.19854642054 Force two-norm initial, final = 0.026306 1.89923e-10 Force max component initial, final = 0.0167668 4.04033e-11 Final line search alpha, max atom move = 0.5 2.02016e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.115 | 17.115 | 17.115 | 0.0 | 96.45 Neigh | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.57 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.13 Other | | 0.5041 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1423194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423194 -8.1959031 -8.1959031 4.7749811 -6.1467069 6.6807211 13.790929 -8.1959031 0 1423200 -8.1959833 -8.1959833 1.4118108 -3.394362 8.0774804 -0.44768598 -8.1959833 0 1423300 -8.1960182 -8.1960182 -0.17332535 0.4197947 -0.10643122 -0.83333953 -8.1960182 0 1423400 -8.1960214 -8.1960214 -0.08596081 -0.32023393 0.040108754 0.022242744 -8.1960214 0 1423500 -8.196022 -8.196022 0.033245371 0.06268499 0.080575005 -0.043523881 -8.196022 0 1423600 -8.1960222 -8.1960222 -0.0084483155 0.010350608 -0.0022430891 -0.033452466 -8.1960222 0 1423700 -8.1960222 -8.1960222 -0.0036414955 -0.0029442196 -0.014997519 0.0070172522 -8.1960222 0 1423800 -8.1960222 -8.1960222 -0.0054817122 0.0022615212 -0.0052391426 -0.013467515 -8.1960222 0 1423900 -8.1960222 -8.1960222 0.0020454855 0.0025727895 0.0027859159 0.00077775112 -8.1960222 0 1423994 -8.1960222 -8.1960222 -0.00049374257 -0.00024677071 -0.00035922087 -0.00087523614 -8.1960222 0 Loop time of 13.4446 on 1 procs for 800 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 = -8.19590314481 -8.19602216272 -8.19602216272 Force two-norm initial, final = 0.0451065 2.63393e-06 Force max component initial, final = 0.0370232 2.34953e-06 Final line search alpha, max atom move = 1 2.34953e-06 Iterations, force evaluations = 800 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.69 | 12.69 | 12.69 | 0.0 | 94.39 Neigh | 0.046005 | 0.046005 | 0.046005 | 0.0 | 0.34 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.11 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.16 Other | | 0.5361 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1423994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423994 -8.199 -8.199 -5.5347315 -1.016855 -0.18577862 -15.401561 -8.199 0 1424000 -8.1991109 -8.1991109 -2.0514166 -1.4516491 -1.8123486 -2.890252 -8.1991109 0 1424100 -8.1991631 -8.1991631 0.12477155 0.37774391 0.011240646 -0.014669909 -8.1991631 0 1424200 -8.1991635 -8.1991635 0.01399128 -0.0015523534 0.035449213 0.0080769798 -8.1991635 0 1424300 -8.1991636 -8.1991636 0.021003619 -0.021377759 0.055688865 0.028699751 -8.1991636 0 1424400 -8.1991636 -8.1991636 0.011976171 0.015851858 0.0059452989 0.014131357 -8.1991636 0 1424500 -8.1991636 -8.1991636 -0.010670868 -0.0078137498 -0.017249305 -0.0069495505 -8.1991636 0 1424600 -8.1991636 -8.1991636 0.0037484729 0.003463945 0.0049906378 0.002790836 -8.1991636 0 1424700 -8.1991636 -8.1991636 0.00018904909 0.00018893075 0.00019184406 0.00018637246 -8.1991636 0 1424783 -8.1991636 -8.1991636 -0.00021844931 -0.00028256568 1.968672e-05 -0.00039246896 -8.1991636 0 Loop time of 13.3834 on 1 procs for 789 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 = -8.19900004347 -8.19916359031 -8.19916359031 Force two-norm initial, final = 0.0424854 1.30254e-06 Force max component initial, final = 0.0413548 1.05389e-06 Final line search alpha, max atom move = 1 1.05389e-06 Iterations, force evaluations = 789 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.745 | 12.745 | 12.745 | 0.0 | 95.23 Neigh | 0.070966 | 0.070966 | 0.070966 | 0.0 | 0.53 Comm | 0.16595 | 0.16595 | 0.16595 | 0.0 | 1.24 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.018132 | 0.018132 | 0.018132 | 0.0 | 0.14 Other | | 0.3828 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 15 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 : 1424783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424783 -8.195922 -8.195922 5.8805841 -6.4354066 7.4057469 16.671412 -8.195922 0 1424800 -8.1960725 -8.1960725 0.497846 1.7012681 -0.56133847 0.35360836 -8.1960725 0 1424900 -8.1960933 -8.1960933 -0.029611278 -0.081565383 0.060775617 -0.068044068 -8.1960933 0 1425000 -8.1960936 -8.1960936 0.011368617 0.023998001 -0.016335428 0.026443278 -8.1960936 0 1425100 -8.1960936 -8.1960936 0.0093458438 0.015310557 0.012276951 0.00045002345 -8.1960936 0 1425200 -8.1960936 -8.1960936 0.0010119961 0.00092640004 0.0014063111 0.00070327722 -8.1960936 0 1425231 -8.1960936 -8.1960936 -0.0002042088 -0.00023895922 9.4192547e-05 -0.00046785972 -8.1960936 0 Loop time of 7.5867 on 1 procs for 448 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 = -8.19592202998 -8.19609361175 -8.19609361175 Force two-norm initial, final = 0.0529156 1.63385e-06 Force max component initial, final = 0.0447539 1.25587e-06 Final line search alpha, max atom move = 1 1.25587e-06 Iterations, force evaluations = 448 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0283 | 7.0283 | 7.0283 | 0.0 | 92.64 Neigh | 0.02628 | 0.02628 | 0.02628 | 0.0 | 0.35 Comm | 0.13694 | 0.13694 | 0.13694 | 0.0 | 1.80 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.02 Other | | 0.3933 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 1425231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425231 -8.1923956 -8.1923956 6.8563726 -5.5300017 6.8384185 19.260701 -8.1923956 0 1425300 -8.1926084 -8.1926084 -0.46763539 -0.663659 -0.8591339 0.11988672 -8.1926084 0 1425400 -8.192614 -8.192614 -0.070926871 0.21234882 -0.14513732 -0.27999211 -8.192614 0 1425500 -8.1926153 -8.1926153 0.22638314 0.015159772 0.37726498 0.28672467 -8.1926153 0 1425600 -8.1926169 -8.1926169 -0.26499054 -0.1723894 -0.30226582 -0.32031639 -8.1926169 0 1425700 -8.1926171 -8.1926171 0.019019835 0.014918355 0.016660391 0.025480759 -8.1926171 0 1425800 -8.1926171 -8.1926171 0.00051990729 0.011524336 -0.011641905 0.001677291 -8.1926171 0 1425900 -8.1926171 -8.1926171 0.0023030715 0.00065382691 0.0039123669 0.0023430206 -8.1926171 0 1426000 -8.1926171 -8.1926171 0.00017814502 0.00030474297 2.7869977e-05 0.00020182212 -8.1926171 0 1426100 -8.1926171 -8.1926171 -3.136478e-05 0.00026644116 -6.4788632e-05 -0.00029574687 -8.1926171 0 1426171 -8.1926171 -8.1926171 -0.00015737912 -4.6419445e-05 -0.00019404284 -0.00023167508 -8.1926171 0 Loop time of 15.9116 on 1 procs for 940 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 = -8.19239561725 -8.1926170986 -8.1926170986 Force two-norm initial, final = 0.0580345 8.22517e-07 Force max component initial, final = 0.0517166 6.2203e-07 Final line search alpha, max atom move = 1 6.2203e-07 Iterations, force evaluations = 940 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.222 | 15.222 | 15.222 | 0.0 | 95.67 Neigh | 0.049037 | 0.049037 | 0.049037 | 0.0 | 0.31 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 0.84 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0034592 | 0.0034592 | 0.0034592 | 0.0 | 0.02 Other | | 0.5027 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1426171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426171 -8.1890515 -8.1890515 6.6937272 -4.5725821 5.8634568 18.790307 -8.1890515 0 1426200 -8.1892435 -8.1892435 -0.16282932 -0.2684129 -0.0098193336 -0.21025573 -8.1892435 0 1426300 -8.189258 -8.189258 0.15307694 0.14682581 0.16368315 0.14872186 -8.189258 0 1426400 -8.1892585 -8.1892585 0.071926363 0.021874026 0.09419991 0.099705154 -8.1892585 0 1426500 -8.1892591 -8.1892591 0.11717375 0.17826323 0.055412652 0.11784537 -8.1892591 0 1426600 -8.1892596 -8.1892596 -0.067718642 -0.071516562 0.038388696 -0.17002806 -8.1892596 0 1426700 -8.1892597 -8.1892597 0.0035005706 -0.011281357 0.015248302 0.0065347677 -8.1892597 0 1426800 -8.1892597 -8.1892597 0.0053782853 0.0097591457 0.00013216037 0.0062435499 -8.1892597 0 1426900 -8.1892597 -8.1892597 0.00040045548 0.00080852624 0.00045838801 -6.5547798e-05 -8.1892597 0 1427000 -8.1892597 -8.1892597 2.0343956e-05 1.1147334e-05 2.0383135e-05 2.9501401e-05 -8.1892597 0 1427100 -8.1892597 -8.1892597 8.8049108e-07 -2.3613306e-06 1.5542508e-06 3.4485531e-06 -8.1892597 0 1427200 -8.1892597 -8.1892597 -3.5646669e-08 -1.6469187e-07 -1.4077671e-08 7.1829535e-08 -8.1892597 0 1427259 -8.1892597 -8.1892597 2.467307e-09 4.3582359e-09 -2.7485275e-10 3.3185378e-09 -8.1892597 0 Loop time of 18.4403 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18905148967 -8.18925969908 -8.18925969908 Force two-norm initial, final = 0.055438 1.88232e-11 Force max component initial, final = 0.0504672 1.17099e-11 Final line search alpha, max atom move = 0.5 5.85496e-12 Iterations, force evaluations = 1088 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.44 | 17.44 | 17.44 | 0.0 | 94.57 Neigh | 0.024315 | 0.024315 | 0.024315 | 0.0 | 0.13 Comm | 0.20663 | 0.20663 | 0.20663 | 0.0 | 1.12 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.022801 | 0.022801 | 0.022801 | 0.0 | 0.12 Other | | 0.7464 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 11 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 : 1427259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427259 -8.1861791 -8.1861791 5.815538 -3.6581519 4.6889713 16.415795 -8.1861791 0 1427300 -8.186331 -8.186331 0.057110852 -0.67485978 0.095189871 0.75100246 -8.186331 0 1427400 -8.1863378 -8.1863378 0.085258235 0.023872368 0.02519344 0.2067089 -8.1863378 0 1427500 -8.1863379 -8.1863379 -0.0077403057 0.0068891116 0.0063441476 -0.036454176 -8.1863379 0 1427600 -8.1863379 -8.1863379 -0.011230707 -0.023559341 -0.023393381 0.013260602 -8.1863379 0 1427700 -8.1863379 -8.1863379 0.012157372 0.012378827 0.011939147 0.012154142 -8.1863379 0 1427800 -8.1863379 -8.1863379 0.00089460819 0.00019162299 0.0014924207 0.00099978087 -8.1863379 0 1427900 -8.1863379 -8.1863379 8.5709879e-05 -0.00043971262 0.00055560261 0.00014123965 -8.1863379 0 1427985 -8.1863379 -8.1863379 4.0732743e-07 8.2167242e-07 1.514772e-07 2.4883266e-07 -8.1863379 0 Loop time of 12.2541 on 1 procs for 726 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18617912956 -8.18633789951 -8.18633789951 Force two-norm initial, final = 0.0479208 2.13395e-08 Force max component initial, final = 0.0441017 4.80014e-09 Final line search alpha, max atom move = 0.5 2.40007e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 94.86 Neigh | 0.064974 | 0.064974 | 0.064974 | 0.0 | 0.53 Comm | 0.19941 | 0.19941 | 0.19941 | 0.0 | 1.63 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 0.3634 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1427985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427985 -8.1839264 -8.1839264 4.6060809 -2.7171601 3.5210941 13.014309 -8.1839264 0 1428000 -8.1840126 -8.1840126 3.1076949 1.8452778 6.3466426 1.1311644 -8.1840126 0 1428100 -8.1840263 -8.1840263 0.086063546 -0.0026178503 0.18444434 0.076364149 -8.1840263 0 1428200 -8.1840265 -8.1840265 0.063346837 -0.029292283 0.17199673 0.047336067 -8.1840265 0 1428300 -8.1840266 -8.1840266 0.073929542 -0.014739179 0.14231101 0.094216797 -8.1840266 0 1428400 -8.1840267 -8.1840267 0.0059578412 0.0083250371 -0.00064466254 0.010193149 -8.1840267 0 1428500 -8.1840267 -8.1840267 0.0013257345 -0.00093331288 0.002341844 0.0025686725 -8.1840267 0 1428600 -8.1840267 -8.1840267 0.00017637816 0.00040458999 0.00097703741 -0.00085249292 -8.1840267 0 1428700 -8.1840267 -8.1840267 0.0001611483 0.0001934249 5.9989713e-05 0.00023003027 -8.1840267 0 1428800 -8.1840267 -8.1840267 -0.00031571626 -0.00013766171 -0.00017399262 -0.00063549444 -8.1840267 0 1428900 -8.1840267 -8.1840267 -3.4237525e-05 9.9553698e-06 6.4287851e-06 -0.00011909673 -8.1840267 0 1429000 -8.1840267 -8.1840267 -5.7841961e-07 8.3550595e-07 6.6323746e-07 -3.2340023e-06 -8.1840267 0 1429069 -8.1840267 -8.1840267 -1.165888e-06 2.0168411e-07 -5.6178243e-06 1.9184761e-06 -8.1840267 0 Loop time of 18.3282 on 1 procs for 1084 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 = -8.18392641927 -8.18402670423 -8.18402670423 Force two-norm initial, final = 0.0377564 1.59889e-08 Force max component initial, final = 0.0349719 1.50987e-08 Final line search alpha, max atom move = 1 1.50987e-08 Iterations, force evaluations = 1084 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.228 | 17.228 | 17.228 | 0.0 | 94.00 Neigh | 0.023173 | 0.023173 | 0.023173 | 0.0 | 0.13 Comm | 0.26045 | 0.26045 | 0.26045 | 0.0 | 1.42 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0026221 | 0.0026221 | 0.0026221 | 0.0 | 0.01 Other | | 0.8136 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1429069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429069 -8.1823667 -8.1823667 3.2137713 -1.8114401 2.3829942 9.0697599 -8.1823667 0 1429100 -8.182413 -8.182413 -0.045910486 -0.039213694 -0.043899254 -0.054618511 -8.182413 0 1429200 -8.1824159 -8.1824159 0.025671863 0.017039052 -0.0096704851 0.069647021 -8.1824159 0 1429300 -8.1824159 -8.1824159 0.024533318 0.0026154035 0.008499792 0.062484759 -8.1824159 0 1429400 -8.1824159 -8.1824159 0.0012342241 -3.0196765e-05 -0.001362436 0.0050953049 -8.1824159 0 1429500 -8.1824159 -8.1824159 -0.00020585684 0.00019795662 -0.00018476706 -0.00063076007 -8.1824159 0 1429515 -8.1824159 -8.1824159 9.3617533e-05 0.00020983908 0.00010284758 -3.1834069e-05 -8.1824159 0 Loop time of 7.46862 on 1 procs for 446 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 = -8.18236667234 -8.18241592857 -8.18241592857 Force two-norm initial, final = 0.0262242 6.82763e-07 Force max component initial, final = 0.024377 5.64085e-07 Final line search alpha, max atom move = 1 5.64085e-07 Iterations, force evaluations = 446 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9867 | 6.9867 | 6.9867 | 0.0 | 93.55 Neigh | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.29 Comm | 0.037138 | 0.037138 | 0.037138 | 0.0 | 0.50 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.4221 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1429515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429515 -8.1815322 -8.1815322 1.7445719 -0.95076403 1.2831003 4.9013793 -8.1815322 0 1429600 -8.1815468 -8.1815468 4.2450117e-05 0.0022108597 8.49519e-05 -0.0021684613 -8.1815468 0 1429700 -8.1815468 -8.1815468 -0.0003029082 -0.00040771766 -0.00062533122 0.00012432429 -8.1815468 0 1429800 -8.1815468 -8.1815468 0.0017477493 0.00092595832 0.0012609981 0.0030562916 -8.1815468 0 1429865 -8.1815468 -8.1815468 -2.9474382e-06 1.1554448e-05 1.2086596e-07 -2.0517629e-05 -8.1815468 0 Loop time of 5.96372 on 1 procs for 350 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 = -8.18153219149 -8.18154684723 -8.18154684723 Force two-norm initial, final = 0.0141571 1.65674e-07 Force max component initial, final = 0.0131754 5.5153e-08 Final line search alpha, max atom move = 1 5.5153e-08 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5726 | 5.5726 | 5.5726 | 0.0 | 93.44 Neigh | 0.040563 | 0.040563 | 0.040563 | 0.0 | 0.68 Comm | 0.050971 | 0.050971 | 0.050971 | 0.0 | 0.85 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.01 Other | | 0.2987 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1429865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429865 -8.1814359 -8.1814359 0.24529813 -0.13561864 0.18167964 0.6898334 -8.1814359 0 1429900 -8.1814362 -8.1814362 0.0024111475 -0.013395929 0.010859276 0.0097700955 -8.1814362 0 1430000 -8.1814363 -8.1814363 -0.0011308189 0.0061729769 -0.020122161 0.010556727 -8.1814363 0 1430100 -8.1814363 -8.1814363 -0.00050066783 0.0044733947 0.0013360828 -0.007311481 -8.1814363 0 1430200 -8.1814363 -8.1814363 -0.00017764861 -0.00059328988 0.00033518947 -0.00027484541 -8.1814363 0 1430300 -8.1814363 -8.1814363 0.00028803105 0.0013338285 -0.001657969 0.0011882337 -8.1814363 0 1430400 -8.1814363 -8.1814363 -6.933725e-05 -4.4697631e-05 0.00012629823 -0.00028961235 -8.1814363 0 1430500 -8.1814363 -8.1814363 7.6591803e-05 -4.9428568e-05 0.00018062659 9.8577389e-05 -8.1814363 0 1430577 -8.1814363 -8.1814363 -4.050853e-06 -4.7590993e-06 -3.5673273e-06 -3.8261322e-06 -8.1814363 0 Loop time of 11.9344 on 1 procs for 712 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18143594487 -8.18143626264 -8.18143626264 Force two-norm initial, final = 0.00199908 8.88278e-08 Force max component initial, final = 0.00185448 1.75827e-08 Final line search alpha, max atom move = 0.5 8.79134e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.389 | 11.389 | 11.389 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.85 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 0.01 Other | | 0.442 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1430577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430577 -8.1820792 -8.1820792 -1.2478811 0.65039248 -0.90812765 -3.485908 -8.1820792 0 1430600 -8.1820855 -8.1820855 -0.098448859 -0.19432905 -0.066563094 -0.034454435 -8.1820855 0 1430700 -8.1820863 -8.1820863 0.05725499 0.02537333 0.070020156 0.076371483 -8.1820863 0 1430800 -8.1820865 -8.1820865 -0.011262483 -0.016223549 0.01654283 -0.03410673 -8.1820865 0 1430900 -8.1820865 -8.1820865 -0.017543091 -0.027678372 -0.026260665 0.0013097629 -8.1820865 0 1431000 -8.1820865 -8.1820865 -0.0044834132 -0.0062489908 -0.0023522968 -0.0048489522 -8.1820865 0 1431100 -8.1820865 -8.1820865 0.0041768327 0.0023996982 0.0063877199 0.0037430801 -8.1820865 0 1431200 -8.1820865 -8.1820865 -0.0037550984 -0.0067280184 -0.0021768328 -0.0023604439 -8.1820865 0 1431300 -8.1820865 -8.1820865 0.00014736291 0.0017591302 0.0023578034 -0.0036748448 -8.1820865 0 1431386 -8.1820865 -8.1820865 -0.00011214322 -8.2702086e-05 -0.00017165573 -8.2071838e-05 -8.1820865 0 Loop time of 13.6275 on 1 procs for 809 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 = -8.18207915745 -8.18208647546 -8.18208647546 Force two-norm initial, final = 0.0100392 5.92848e-07 Force max component initial, final = 0.0093713 4.61445e-07 Final line search alpha, max atom move = 1 4.61445e-07 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.786 | 12.786 | 12.786 | 0.0 | 93.83 Neigh | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.01 Comm | 0.1482 | 0.1482 | 0.1482 | 0.0 | 1.09 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.13 Other | | 0.6735 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 1431386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431386 -8.183452 -8.183452 -2.660494 1.4036899 -1.9297553 -7.4554166 -8.183452 0 1431400 -8.1834802 -8.1834802 0.2360746 0.44593127 0.049611715 0.21268082 -8.1834802 0 1431500 -8.1834864 -8.1834864 0.0011369137 0.011364054 -0.0054553689 -0.0024979438 -8.1834864 0 1431600 -8.1834865 -8.1834865 0.017098431 0.025789514 -0.008278874 0.033784654 -8.1834865 0 1431700 -8.1834865 -8.1834865 -0.0068560339 -0.01094108 -0.0064638411 -0.0031631803 -8.1834865 0 1431800 -8.1834865 -8.1834865 -0.0043152314 -0.0056053601 0.00070029791 -0.0080406319 -8.1834865 0 1431900 -8.1834865 -8.1834865 0.00077619412 0.0029913629 0.001277005 -0.0019397856 -8.1834865 0 1432000 -8.1834865 -8.1834865 0.0001265086 0.00017449666 7.476601e-05 0.00013026314 -8.1834865 0 1432092 -8.1834865 -8.1834865 -4.3583525e-10 6.6434615e-09 -1.5950317e-08 7.9993498e-09 -8.1834865 0 Loop time of 11.8958 on 1 procs for 706 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18345198238 -8.18348647332 -8.18348647332 Force two-norm initial, final = 0.0214778 1.97117e-09 Force max component initial, final = 0.0200415 3.60882e-10 Final line search alpha, max atom move = 0.5 1.80441e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 92.55 Neigh | 0.024501 | 0.024501 | 0.024501 | 0.0 | 0.21 Comm | 0.2485 | 0.2485 | 0.2485 | 0.0 | 2.09 Output | 0.021463 | 0.021463 | 0.021463 | 0.0 | 0.18 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 0.5896 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1432092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432092 -8.1855246 -8.1855246 -3.9990041 2.1015381 -2.9202462 -11.178304 -8.1855246 0 1432100 -8.1855767 -8.1855767 0.3759819 0.30206451 0.28074654 0.54513464 -8.1855767 0 1432200 -8.1856016 -8.1856016 0.012823182 -0.064165767 0.18505107 -0.082415761 -8.1856016 0 1432300 -8.1856023 -8.1856023 -0.13146836 -0.18817693 -0.15843589 -0.047792244 -8.1856023 0 1432400 -8.1856029 -8.1856029 -0.14874573 -0.24138892 -0.071087358 -0.13376092 -8.1856029 0 1432500 -8.1856034 -8.1856034 0.016484151 -0.011967141 0.04458666 0.016832934 -8.1856034 0 1432600 -8.1856035 -8.1856035 0.01859831 0.024206341 0.0040613739 0.027527215 -8.1856035 0 1432700 -8.1856035 -8.1856035 0.00089643177 0.0017718982 6.7883039e-05 0.00084951411 -8.1856035 0 1432800 -8.1856035 -8.1856035 0.00077517628 0.0014978773 -0.001670424 0.0024980756 -8.1856035 0 1432900 -8.1856035 -8.1856035 0.0002296206 -3.7681036e-05 -7.1194832e-05 0.00079773768 -8.1856035 0 1433000 -8.1856035 -8.1856035 0.00014649907 8.2510358e-05 9.7052352e-05 0.00025993449 -8.1856035 0 1433100 -8.1856035 -8.1856035 1.8917738e-05 1.1624049e-05 1.4444972e-05 3.0684193e-05 -8.1856035 0 1433131 -8.1856035 -8.1856035 -2.1650024e-06 -2.8458228e-06 2.4575385e-07 -3.8949382e-06 -8.1856035 0 Loop time of 17.4797 on 1 procs for 1039 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 = -8.18552459671 -8.18560347497 -8.18560347497 Force two-norm initial, final = 0.0322175 1.88731e-08 Force max component initial, final = 0.0300457 1.04692e-08 Final line search alpha, max atom move = 1 1.04692e-08 Iterations, force evaluations = 1039 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.586 | 16.586 | 16.586 | 0.0 | 94.89 Neigh | 0.0054615 | 0.0054615 | 0.0054615 | 0.0 | 0.03 Comm | 0.35554 | 0.35554 | 0.35554 | 0.0 | 2.03 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.022952 | 0.022952 | 0.022952 | 0.0 | 0.13 Other | | 0.5095 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1433131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433131 -8.1882359 -8.1882359 -5.0993714 2.8993175 -3.9011303 -14.296301 -8.1882359 0 1433200 -8.1883626 -8.1883626 0.28826031 0.21737816 0.30712906 0.34027371 -8.1883626 0 1433300 -8.1883661 -8.1883661 0.097998756 0.15092435 0.20663092 -0.063558996 -8.1883661 0 1433400 -8.1883669 -8.1883669 -0.1385449 -0.19838803 -0.23584586 0.01859918 -8.1883669 0 1433500 -8.1883681 -8.1883681 0.033908617 -0.061450035 0.31609451 -0.15291862 -8.1883681 0 1433600 -8.1883682 -8.1883682 0.00026597129 0.0013057251 5.538183e-05 -0.00056319302 -8.1883682 0 1433700 -8.1883682 -8.1883682 -0.00030657959 -0.0010560216 -0.00039267977 0.00052896256 -8.1883682 0 1433729 -8.1883682 -8.1883682 0.00082841204 0.0011125632 0.0007284074 0.00064426555 -8.1883682 0 Loop time of 10.1722 on 1 procs for 598 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1882358767 -8.18836816969 -8.18836816969 Force two-norm initial, final = 0.0414269 3.98069e-06 Force max component initial, final = 0.0384194 2.98897e-06 Final line search alpha, max atom move = 1 2.98897e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1419 | 9.1419 | 9.1419 | 0.0 | 89.87 Neigh | 0.063335 | 0.063335 | 0.063335 | 0.0 | 0.62 Comm | 0.25629 | 0.25629 | 0.25629 | 0.0 | 2.52 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.01 Other | | 0.7091 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433729 -8.1914595 -8.1914595 -5.9410701 3.678647 -4.8940221 -16.607835 -8.1914595 0 1433800 -8.1916364 -8.1916364 -0.0091434175 0.14848722 -0.36696156 0.19104409 -8.1916364 0 1433900 -8.191642 -8.191642 -0.0050270303 -0.0053766352 0.017830765 -0.027535221 -8.191642 0 1434000 -8.1916421 -8.1916421 0.018953851 0.028298124 0.015234953 0.013328478 -8.1916421 0 1434100 -8.1916421 -8.1916421 -0.00074943559 0.0080419092 0.00066699574 -0.010957212 -8.1916421 0 1434200 -8.1916421 -8.1916421 0.0071068135 0.0064943727 0.002686881 0.012139187 -8.1916421 0 1434300 -8.1916421 -8.1916421 -0.0014723782 -0.002262581 -0.0015968445 -0.00055770903 -8.1916421 0 1434343 -8.1916421 -8.1916421 -9.7389196e-05 0.00025606669 1.9580358e-05 -0.00056781464 -8.1916421 0 Loop time of 10.4792 on 1 procs for 614 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 = -8.19145946623 -8.1916420993 -8.1916420993 Force two-norm initial, final = 0.0485508 1.80549e-06 Force max component initial, final = 0.0446209 1.52564e-06 Final line search alpha, max atom move = 1 1.52564e-06 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7965 | 9.7965 | 9.7965 | 0.0 | 93.49 Neigh | 0.114 | 0.114 | 0.114 | 0.0 | 1.09 Comm | 0.064672 | 0.064672 | 0.064672 | 0.0 | 0.62 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.01767 | 0.01767 | 0.01767 | 0.0 | 0.17 Other | | 0.4861 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1434343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434343 -8.1949553 -8.1949553 -6.2768382 4.5308743 -5.7884305 -17.572959 -8.1949553 0 1434400 -8.195161 -8.195161 -0.039246416 0.16487721 0.18476864 -0.4673851 -8.195161 0 1434500 -8.1951636 -8.1951636 -0.12586797 -0.29537392 -0.14993192 0.067701938 -8.1951636 0 1434600 -8.1951638 -8.1951638 0.043265075 0.10049758 -0.043925813 0.073223463 -8.1951638 0 1434700 -8.1951638 -8.1951638 0.017448801 0.03552468 0.066068199 -0.049246475 -8.1951638 0 1434800 -8.1951639 -8.1951639 -0.0012253717 -0.0032547309 0.0010656362 -0.0014870203 -8.1951639 0 1434874 -8.1951639 -8.1951639 -1.2556086e-05 2.6152261e-06 -7.7984227e-06 -3.2485062e-05 -8.1951639 0 Loop time of 9.01509 on 1 procs for 531 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 = -8.19495531217 -8.1951638554 -8.1951638554 Force two-norm initial, final = 0.0522193 1.44817e-07 Force max component initial, final = 0.0472013 8.72605e-08 Final line search alpha, max atom move = 1 8.72605e-08 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5308 | 8.5308 | 8.5308 | 0.0 | 94.63 Neigh | 0.08762 | 0.08762 | 0.08762 | 0.0 | 0.97 Comm | 0.058701 | 0.058701 | 0.058701 | 0.0 | 0.65 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.01 Other | | 0.3367 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1434874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434874 -8.1982969 -8.1982969 -5.830047 5.4263485 -6.4991846 -16.417305 -8.1982969 0 1434900 -8.198459 -8.198459 -0.75041552 -1.0392124 -0.23560547 -0.97642866 -8.198459 0 1435000 -8.1984815 -8.1984815 0.071568078 0.11432509 0.0073450572 0.09303409 -8.1984815 0 1435100 -8.1984821 -8.1984821 0.029954243 0.083578536 0.03335647 -0.027072275 -8.1984821 0 1435200 -8.1984821 -8.1984821 0.0043253959 0.0052928002 0.0015891534 0.0060942341 -8.1984821 0 1435236 -8.1984821 -8.1984821 0.00035855159 0.00032462115 0.00035527847 0.00039575515 -8.1984821 0 Loop time of 6.15012 on 1 procs for 362 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 = -8.1982969436 -8.19848207866 -8.19848207866 Force two-norm initial, final = 0.0505712 1.93554e-06 Force max component initial, final = 0.044085 1.06278e-06 Final line search alpha, max atom move = 1 1.06278e-06 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5813 | 5.5813 | 5.5813 | 0.0 | 90.75 Neigh | 0.047595 | 0.047595 | 0.047595 | 0.0 | 0.77 Comm | 0.098357 | 0.098357 | 0.098357 | 0.0 | 1.60 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.03 Other | | 0.4208 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1435236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435236 -8.2008227 -8.2008227 -4.2515308 6.2893901 -6.8754392 -12.168543 -8.2008227 0 1435300 -8.2009201 -8.2009201 -0.84237262 -0.38079771 -1.0646493 -1.0816709 -8.2009201 0 1435400 -8.2009243 -8.2009243 0.064663106 -0.35522161 0.14456792 0.404643 -8.2009243 0 1435500 -8.2009257 -8.2009257 -0.029398873 0.12136522 -0.061419023 -0.14814282 -8.2009257 0 1435600 -8.2009263 -8.2009263 0.013923633 0.038113749 0.008866337 -0.0052091855 -8.2009263 0 1435700 -8.2009265 -8.2009265 -0.00092703986 -0.0026918678 -0.00068381374 0.00059456195 -8.2009265 0 1435800 -8.2009265 -8.2009265 -0.00034313634 4.31508e-06 -0.00039395457 -0.00063976954 -8.2009265 0 1435825 -8.2009265 -8.2009265 -2.8692856e-05 -9.5107518e-06 -9.5318629e-05 1.8750812e-05 -8.2009265 0 Loop time of 9.92196 on 1 procs for 589 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 = -8.20082268918 -8.20092649182 -8.20092649182 Force two-norm initial, final = 0.0418008 3.19856e-07 Force max component initial, final = 0.0326677 2.55891e-07 Final line search alpha, max atom move = 1 2.55891e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5287 | 9.5287 | 9.5287 | 0.0 | 96.04 Neigh | 0.047662 | 0.047662 | 0.047662 | 0.0 | 0.48 Comm | 0.062924 | 0.062924 | 0.062924 | 0.0 | 0.63 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.01 Other | | 0.2812 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1435825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435825 -8.2016854 -8.2016854 -1.3040447 6.8539828 -6.7261696 -4.0399473 -8.2016854 0 1435900 -8.2016999 -8.2016999 -0.25423735 -0.45461104 -0.21006005 -0.098040972 -8.2016999 0 1436000 -8.2017002 -8.2017002 -0.0052691036 0.0079488145 -0.003146875 -0.02060925 -8.2017002 0 1436100 -8.2017002 -8.2017002 0.0053502418 0.0062077461 0.01321171 -0.0033687308 -8.2017002 0 1436200 -8.2017002 -8.2017002 -0.011674285 -0.0051752869 -0.043559075 0.013711506 -8.2017002 0 1436300 -8.2017002 -8.2017002 -0.000944845 0.00012508533 -0.00063640485 -0.0023232155 -8.2017002 0 1436400 -8.2017002 -8.2017002 0.00019773392 0.00020829882 0.00024182132 0.00014308163 -8.2017002 0 1436500 -8.2017002 -8.2017002 7.7782077e-05 0.00012455866 0.0001105557 -1.7681344e-06 -8.2017002 0 1436538 -8.2017002 -8.2017002 3.347684e-07 2.4418052e-06 2.6218033e-06 -4.0593033e-06 -8.2017002 0 Loop time of 12.0521 on 1 procs for 713 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20168539828 -8.2017002035 -8.2017002035 Force two-norm initial, final = 0.0280733 2.42737e-08 Force max component initial, final = 0.018397 1.0896e-08 Final line search alpha, max atom move = 0.5 5.448e-09 Iterations, force evaluations = 713 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.286 | 11.286 | 11.286 | 0.0 | 93.64 Neigh | 0.0039268 | 0.0039268 | 0.0039268 | 0.0 | 0.03 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 1.08 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 0.6305 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436538 -8.2001468 -8.2001468 2.9409741 6.9942625 -5.9243155 7.7529754 -8.2001468 0 1436600 -8.2001861 -8.2001861 0.46320893 0.99246946 0.13573027 0.26142707 -8.2001861 0 1436700 -8.200187 -8.200187 0.0088675299 -0.035177651 0.020045954 0.041734287 -8.200187 0 1436800 -8.2001871 -8.2001871 -0.035028344 -0.028876522 -0.03784862 -0.038359891 -8.2001871 0 1436900 -8.2001871 -8.2001871 -0.00056763012 -0.0039703305 0.0029005875 -0.0006331474 -8.2001871 0 1437000 -8.2001871 -8.2001871 -0.0022725489 0.0075317581 -0.0149427 0.00059329578 -8.2001871 0 1437100 -8.2001871 -8.2001871 0.0063754717 0.0075671237 0.0094364264 0.002122865 -8.2001871 0 1437200 -8.2001871 -8.2001871 -0.00036004075 -0.0035863006 -0.0011217533 0.0036279317 -8.2001871 0 1437300 -8.2001871 -8.2001871 1.5332884e-05 2.7153553e-05 0.001911498 -0.0018926529 -8.2001871 0 1437400 -8.2001871 -8.2001871 -0.00032016014 -0.00044031853 -0.00011237823 -0.00040778366 -8.2001871 0 1437425 -8.2001871 -8.2001871 -1.3931276e-05 6.1614509e-05 1.902432e-05 -0.00012243266 -8.2001871 0 Loop time of 15.0425 on 1 procs for 887 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 = -8.20014677984 -8.20018706412 -8.20018706412 Force two-norm initial, final = 0.032564 3.7192e-07 Force max component initial, final = 0.0208089 3.28599e-07 Final line search alpha, max atom move = 1 3.28599e-07 Iterations, force evaluations = 887 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.154 | 14.154 | 14.154 | 0.0 | 94.09 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.14 Comm | 0.236 | 0.236 | 0.236 | 0.0 | 1.57 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0021064 | 0.0021064 | 0.0021064 | 0.0 | 0.01 Other | | 0.6287 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1437425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437425 -8.1960614 -8.1960614 7.6441824 6.4175037 -4.5834702 21.098514 -8.1960614 0 1437500 -8.1963229 -8.1963229 -0.10809624 -0.30933512 0.90652162 -0.92147524 -8.1963229 0 1437600 -8.1963261 -8.1963261 -0.024954018 -0.0068799705 -0.049487487 -0.018494595 -8.1963261 0 1437700 -8.1963262 -8.1963262 0.0002573363 -0.0053701236 0.0025033957 0.0036387368 -8.1963262 0 1437800 -8.1963262 -8.1963262 4.4189897e-05 -0.002655492 0.0015355825 0.0012524792 -8.1963262 0 1437900 -8.1963262 -8.1963262 3.4772054e-06 0.00023199671 -0.0002095113 -1.2053801e-05 -8.1963262 0 1438000 -8.1963262 -8.1963262 0.00046174136 0.00024615471 0.00066663563 0.00047243375 -8.1963262 0 1438100 -8.1963262 -8.1963262 8.8732077e-05 1.1900853e-05 0.00014951432 0.00010478106 -8.1963262 0 1438129 -8.1963262 -8.1963262 2.0521474e-06 2.2818222e-05 -1.7727667e-05 1.0658871e-06 -8.1963262 0 Loop time of 11.9539 on 1 procs for 704 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19606143636 -8.19632617797 -8.19632617797 Force two-norm initial, final = 0.0618016 1.04964e-07 Force max component initial, final = 0.0566346 6.12654e-08 Final line search alpha, max atom move = 0.5 3.06327e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.178 | 11.178 | 11.178 | 0.0 | 93.51 Neigh | 0.046546 | 0.046546 | 0.046546 | 0.0 | 0.39 Comm | 0.20273 | 0.20273 | 0.20273 | 0.0 | 1.70 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.18 Other | | 0.5041 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1438129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438129 -8.1900827 -8.1900827 11.603259 5.158542 -3.0251102 32.676345 -8.1900827 0 1438200 -8.1906721 -8.1906721 -0.0097456145 -0.059730618 -0.022645804 0.053139578 -8.1906721 0 1438300 -8.1906793 -8.1906793 0.07770969 0.12638038 0.11257004 -0.0058213472 -8.1906793 0 1438400 -8.1906794 -8.1906794 -0.021855548 -0.078968157 0.018907004 -0.0055054916 -8.1906794 0 1438500 -8.1906794 -8.1906794 0.001418874 -0.001496184 0.0053911364 0.00036166954 -8.1906794 0 1438600 -8.1906794 -8.1906794 -0.00061034678 -0.00022030998 -0.00096077746 -0.0006499529 -8.1906794 0 1438700 -8.1906794 -8.1906794 -0.00021842161 5.7993987e-05 -0.00050378342 -0.00020947539 -8.1906794 0 1438701 -8.1906794 -8.1906794 -0.00049431239 -0.001078346 0.00016852845 -0.0005731196 -8.1906794 0 Loop time of 9.78949 on 1 procs for 572 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 = -8.19008269557 -8.19067940119 -8.19067940119 Force two-norm initial, final = 0.0913347 3.33921e-06 Force max component initial, final = 0.0877381 2.89684e-06 Final line search alpha, max atom move = 1 2.89684e-06 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0312 | 9.0312 | 9.0312 | 0.0 | 92.25 Neigh | 0.10854 | 0.10854 | 0.10854 | 0.0 | 1.11 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 1.03 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 0.5472 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1438701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438701 -8.1832418 -8.1832418 13.938915 3.467772 -1.6735113 40.022484 -8.1832418 0 1438800 -8.1840908 -8.1840908 -0.63973237 -1.8894506 0.7755697 -0.80531618 -8.1840908 0 1438900 -8.1840951 -8.1840951 -0.0038895874 -0.010414963 0.0054989578 -0.0067527575 -8.1840951 0 1439000 -8.1840951 -8.1840951 -0.00020496702 -0.001867087 -0.00030962893 0.0015618149 -8.1840951 0 1439100 -8.1840951 -8.1840951 0.0011274824 -0.00012234815 0.0021171354 0.0013876599 -8.1840951 0 1439136 -8.1840951 -8.1840951 0.00060989185 0.0013565782 -0.00012766214 0.00060075946 -8.1840951 0 Loop time of 7.45174 on 1 procs for 435 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 = -8.18324178497 -8.18409510234 -8.18409510234 Force two-norm initial, final = 0.110587 4.1124e-06 Force max component initial, final = 0.10751 3.64647e-06 Final line search alpha, max atom move = 1 3.64647e-06 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7909 | 6.7909 | 6.7909 | 0.0 | 91.13 Neigh | 0.13248 | 0.13248 | 0.13248 | 0.0 | 1.78 Comm | 0.096086 | 0.096086 | 0.096086 | 0.0 | 1.29 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.043806 | 0.043806 | 0.043806 | 0.0 | 0.59 Other | | 0.3884 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1439136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439136 -8.1763872 -8.1763872 14.605306 1.7683431 -0.70805211 42.755626 -8.1763872 0 1439200 -8.1773152 -8.1773152 -0.0021448629 0.16088677 -0.26302807 0.095706705 -8.1773152 0 1439300 -8.1773314 -8.1773314 0.81194591 0.9096779 0.87169858 0.65446125 -8.1773314 0 1439400 -8.1773318 -8.1773318 0.11270491 0.10817005 0.15075657 0.079188104 -8.1773318 0 1439500 -8.1773319 -8.1773319 0.0093916703 0.0082497395 0.0086662999 0.011258972 -8.1773319 0 1439600 -8.1773319 -8.1773319 -0.00013043758 -4.5384875e-05 -6.5032246e-05 -0.00028089563 -8.1773319 0 1439700 -8.1773319 -8.1773319 9.8424306e-07 -1.8425201e-06 -1.0545338e-06 5.8497831e-06 -8.1773319 0 1439739 -8.1773319 -8.1773319 2.4329974e-08 1.8756701e-07 1.47689e-07 -2.6226609e-07 -8.1773319 0 Loop time of 10.3075 on 1 procs for 603 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 = -8.1763872265 -8.17733188588 -8.17733188588 Force two-norm initial, final = 0.117708 9.65743e-10 Force max component initial, final = 0.114915 7.04844e-10 Final line search alpha, max atom move = 1 7.04844e-10 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.581 | 9.581 | 9.581 | 0.0 | 92.95 Neigh | 0.096623 | 0.096623 | 0.096623 | 0.0 | 0.94 Comm | 0.23834 | 0.23834 | 0.23834 | 0.0 | 2.31 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.21 Other | | 0.3695 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 1439739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439739 -8.1700091 -8.1700091 14.001553 0.25043259 -0.10940267 41.863628 -8.1700091 0 1439800 -8.1708815 -8.1708815 -0.088484799 0.093683822 -0.3044779 -0.054660319 -8.1708815 0 1439900 -8.1709016 -8.1709016 -0.077499413 -0.14076034 0.14441226 -0.23615016 -8.1709016 0 1440000 -8.1709018 -8.1709018 -0.11045979 -0.087029829 -0.13034784 -0.11400169 -8.1709018 0 1440100 -8.1709019 -8.1709019 0.00027484369 -0.0032333206 0.00079407217 0.0032637795 -8.1709019 0 1440200 -8.1709019 -8.1709019 4.7031317e-05 -8.4646033e-05 0.00054234639 -0.00031660641 -8.1709019 0 1440300 -8.1709019 -8.1709019 -0.00051103276 -0.00090045409 -0.00035766373 -0.00027498045 -8.1709019 0 1440316 -8.1709019 -8.1709019 0.00013013398 0.00050281055 0.000136552 -0.0002489606 -8.1709019 0 Loop time of 9.85076 on 1 procs for 577 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 = -8.17000907351 -8.17090188195 -8.17090188195 Force two-norm initial, final = 0.115131 1.5714e-06 Force max component initial, final = 0.112584 1.35317e-06 Final line search alpha, max atom move = 1 1.35317e-06 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4306 | 9.4306 | 9.4306 | 0.0 | 95.74 Neigh | 0.01329 | 0.01329 | 0.01329 | 0.0 | 0.13 Comm | 0.12206 | 0.12206 | 0.12206 | 0.0 | 1.24 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.01 Other | | 0.2832 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 1440316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440316 -8.1643232 -8.1643232 12.769833 -0.70415831 0.21976963 38.793887 -8.1643232 0 1440400 -8.165077 -8.165077 0.39029723 0.35251862 0.69720776 0.12116531 -8.165077 0 1440500 -8.1650866 -8.1650866 -0.041513924 -0.26196489 -0.011300324 0.14872345 -8.1650866 0 1440600 -8.1650869 -8.1650869 -0.051707944 0.0086918174 -0.070134328 -0.09368132 -8.1650869 0 1440700 -8.165087 -8.165087 -0.0034504458 0.010986591 0.0038287562 -0.025166684 -8.165087 0 1440800 -8.1650871 -8.1650871 0.0044898877 0.017260112 0.0098521673 -0.013642616 -8.1650871 0 1440900 -8.1650871 -8.1650871 0.0048972839 0.0074736904 0.0040342012 0.0031839603 -8.1650871 0 1441000 -8.1650871 -8.1650871 0.00032014801 0.00017611537 0.00014201495 0.00064231371 -8.1650871 0 1441022 -8.1650871 -8.1650871 1.2771335e-09 -4.7938667e-07 2.7166054e-07 2.1155754e-07 -8.1650871 0 Loop time of 12.0574 on 1 procs for 706 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16432319385 -8.16508711008 -8.16508711008 Force two-norm initial, final = 0.106695 3.68539e-08 Force max component initial, final = 0.104391 8.23672e-09 Final line search alpha, max atom move = 0.5 4.11836e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 90.58 Neigh | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.98 Comm | 0.24633 | 0.24633 | 0.24633 | 0.0 | 2.04 Output | 0.016922 | 0.016922 | 0.016922 | 0.0 | 0.14 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.01 Other | | 0.7536 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 28 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 : 1441022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441022 -8.1593987 -8.1593987 11.242255 -1.2331711 0.37520111 34.584734 -8.1593987 0 1441100 -8.1600006 -8.1600006 0.11698248 0.1092099 0.084139973 0.15759756 -8.1600006 0 1441200 -8.1600079 -8.1600079 0.04561346 0.058018423 0.089500985 -0.010679027 -8.1600079 0 1441300 -8.160008 -8.160008 0.0019521268 0.0022475937 0.00047101713 0.0031377696 -8.160008 0 1441380 -8.160008 -8.160008 -5.8209527e-08 8.7469697e-06 -7.1320013e-06 -1.7895969e-06 -8.160008 0 Loop time of 6.10554 on 1 procs for 358 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15939867078 -8.16000798055 -8.16000798055 Force two-norm initial, final = 0.0951577 1.88838e-07 Force max component initial, final = 0.0931183 3.40029e-08 Final line search alpha, max atom move = 0.5 1.70014e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5201 | 5.5201 | 5.5201 | 0.0 | 90.41 Neigh | 0.11571 | 0.11571 | 0.11571 | 0.0 | 1.90 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 2.50 Output | 0.020533 | 0.020533 | 0.020533 | 0.0 | 0.34 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.01 Other | | 0.2954 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1441380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441380 -8.1552349 -8.1552349 9.6115627 -1.4530574 0.42749545 29.86025 -8.1552349 0 1441400 -8.1556363 -8.1556363 0.68758391 0.54624591 1.7465582 -0.23005243 -8.1556363 0 1441500 -8.1556927 -8.1556927 0.21332423 0.088873012 0.30331399 0.24778569 -8.1556927 0 1441600 -8.1556931 -8.1556931 -0.13198135 -0.17106228 -0.031605113 -0.19327666 -8.1556931 0 1441700 -8.1556932 -8.1556932 0.018576289 0.027442891 0.013187683 0.015098294 -8.1556932 0 1441800 -8.1556932 -8.1556932 -0.00060995104 -0.0028301146 -0.00067716316 0.0016774247 -8.1556932 0 1441900 -8.1556932 -8.1556932 6.4005933e-05 -0.00016037159 0.0001668192 0.00018557019 -8.1556932 0 1442000 -8.1556932 -8.1556932 1.9433647e-06 1.5875013e-06 2.5499198e-06 1.692673e-06 -8.1556932 0 1442052 -8.1556932 -8.1556932 4.9407913e-08 8.1380555e-08 -1.869499e-08 8.5538173e-08 -8.1556932 0 Loop time of 11.3709 on 1 procs for 672 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 = -8.15523485956 -8.1556932001 -8.1556932001 Force two-norm initial, final = 0.0822013 3.69709e-10 Force max component initial, final = 0.0804404 2.30431e-10 Final line search alpha, max atom move = 1 2.30431e-10 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.744 | 10.744 | 10.744 | 0.0 | 94.48 Neigh | 0.048883 | 0.048883 | 0.048883 | 0.0 | 0.43 Comm | 0.16653 | 0.16653 | 0.16653 | 0.0 | 1.46 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.02 Other | | 0.4093 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1442052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442052 -8.1517998 -8.1517998 7.9946613 -1.4465926 0.42188906 25.008688 -8.1517998 0 1442100 -8.1521151 -8.1521151 -0.44358878 0.65542311 -0.28126429 -1.7049251 -8.1521151 0 1442200 -8.1521251 -8.1521251 0.044988195 0.0016124641 0.11752555 0.015826573 -8.1521251 0 1442300 -8.1521253 -8.1521253 0.0062023618 0.0042336118 0.023859946 -0.0094864726 -8.1521253 0 1442400 -8.1521254 -8.1521254 0.00080897767 -0.00091500323 0.0019325084 0.0014094278 -8.1521254 0 1442500 -8.1521254 -8.1521254 0.00014249338 0.00032330841 0.00036401944 -0.0002598477 -8.1521254 0 1442567 -8.1521254 -8.1521254 4.3269099e-06 8.1229473e-06 6.6360529e-06 -1.7782705e-06 -8.1521254 0 Loop time of 8.79192 on 1 procs for 515 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 = -8.15179982131 -8.15212535175 -8.15212535175 Force two-norm initial, final = 0.0688785 3.75766e-08 Force max component initial, final = 0.0674026 2.19024e-08 Final line search alpha, max atom move = 1 2.19024e-08 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1182 | 8.1182 | 8.1182 | 0.0 | 92.34 Neigh | 0.0081947 | 0.0081947 | 0.0081947 | 0.0 | 0.09 Comm | 0.1714 | 0.1714 | 0.1714 | 0.0 | 1.95 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.4927 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1442567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442567 -8.1490517 -8.1490517 6.4449503 -1.2829433 0.38571546 20.232079 -8.1490517 0 1442600 -8.1492537 -8.1492537 -0.079811521 -0.20453647 -0.27736269 0.24246459 -8.1492537 0 1442700 -8.1492676 -8.1492676 -0.066709004 -0.069223493 -0.03274805 -0.098155468 -8.1492676 0 1442800 -8.1492678 -8.1492678 -0.059879281 -0.02981225 -0.11305343 -0.036772167 -8.1492678 0 1442900 -8.1492678 -8.1492678 -0.0020702718 -0.018900052 -3.6956849e-05 0.012726193 -8.1492678 0 1443000 -8.1492678 -8.1492678 0.00097601645 -2.3022003e-05 -0.001686901 0.0046379723 -8.1492678 0 1443100 -8.1492678 -8.1492678 0.0054394422 0.0016581983 0.0039421307 0.010717998 -8.1492678 0 1443200 -8.1492678 -8.1492678 0.0048152276 0.0033607724 0.0051788506 0.0059060597 -8.1492678 0 1443246 -8.1492678 -8.1492678 0.00096239312 0.0008105702 0.0011135469 0.00096306231 -8.1492678 0 Loop time of 11.554 on 1 procs for 679 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 = -8.1490517257 -8.14926781963 -8.14926781963 Force two-norm initial, final = 0.0557414 4.57754e-06 Force max component initial, final = 0.0545511 3.00334e-06 Final line search alpha, max atom move = 1 3.00334e-06 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 91.93 Neigh | 0.051672 | 0.051672 | 0.051672 | 0.0 | 0.45 Comm | 0.28954 | 0.28954 | 0.28954 | 0.0 | 2.51 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.01 Other | | 0.589 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1443246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443246 -8.1469462 -8.1469462 4.8925811 -1.1241405 0.31233039 15.489553 -8.1469462 0 1443300 -8.1470725 -8.1470725 -0.45258068 -1.5132611 -0.024863479 0.1803825 -8.1470725 0 1443400 -8.1470755 -8.1470755 -0.062951239 -0.026512964 -0.15726077 -0.0050799869 -8.1470755 0 1443500 -8.1470756 -8.1470756 -0.021646394 -0.074224997 0.014724286 -0.0054384691 -8.1470756 0 1443600 -8.1470756 -8.1470756 -8.2247996e-07 -0.00028357117 -0.00032204842 0.00060315215 -8.1470756 0 1443667 -8.1470756 -8.1470756 1.1167293e-05 -7.3630043e-05 6.8606199e-05 3.8525723e-05 -8.1470756 0 Loop time of 7.21002 on 1 procs for 421 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1469462284 -8.14707556137 -8.14707556137 Force two-norm initial, final = 0.0427087 3.53814e-07 Force max component initial, final = 0.0417782 1.9865e-07 Final line search alpha, max atom move = 1 1.9865e-07 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7256 | 6.7256 | 6.7256 | 0.0 | 93.28 Neigh | 0.045379 | 0.045379 | 0.045379 | 0.0 | 0.63 Comm | 0.077764 | 0.077764 | 0.077764 | 0.0 | 1.08 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.3601 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 1443667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443667 -8.1454454 -8.1454454 3.4696816 -0.8755167 0.23776104 11.046801 -8.1454454 0 1443700 -8.1455082 -8.1455082 -0.28106794 -2.1640423 1.4348449 -0.1140064 -8.1455082 0 1443800 -8.1455117 -8.1455117 -0.13039376 -0.090933457 -0.18851211 -0.11173573 -8.1455117 0 1443900 -8.145512 -8.145512 -0.11952516 -0.021841472 -0.15502889 -0.1817051 -8.145512 0 1444000 -8.1455121 -8.1455121 -0.087836698 -0.050142244 -0.14581341 -0.067554436 -8.1455121 0 1444100 -8.1455123 -8.1455123 0.0053905475 -0.019917077 -0.021657766 0.057746486 -8.1455123 0 1444200 -8.1455123 -8.1455123 -0.0013674494 -0.005574612 -0.0019204819 0.0033927457 -8.1455123 0 1444300 -8.1455123 -8.1455123 -0.0013146704 -0.0013539717 -0.0015097206 -0.001080319 -8.1455123 0 1444379 -8.1455123 -8.1455123 1.963494e-05 1.9597061e-05 2.0963979e-05 1.8343779e-05 -8.1455123 0 Loop time of 11.9615 on 1 procs for 712 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14544544515 -8.14551231455 -8.14551231455 Force two-norm initial, final = 0.0304749 2.47441e-07 Force max component initial, final = 0.0298032 5.65687e-08 Final line search alpha, max atom move = 0.5 2.82843e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 93.97 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 0.20 Comm | 0.23788 | 0.23788 | 0.23788 | 0.0 | 1.99 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.18 Other | | 0.4363 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1444379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444379 -8.1445211 -8.1445211 2.106028 -0.58096334 0.17256368 6.7264837 -8.1445211 0 1444400 -8.1445439 -8.1445439 -0.060475174 -0.080518299 -0.044272524 -0.056634699 -8.1445439 0 1444500 -8.1445466 -8.1445466 0.0067654362 0.021914209 -0.0025199222 0.00090202229 -8.1445466 0 1444600 -8.1445466 -8.1445466 0.00054036509 0.00033460653 0.00026967045 0.0010168183 -8.1445466 0 1444700 -8.1445466 -8.1445466 2.5471074e-05 4.6906901e-05 7.6558994e-07 2.874073e-05 -8.1445466 0 1444740 -8.1445466 -8.1445466 -6.422433e-08 -8.9992842e-08 -8.1398861e-08 -2.1281287e-08 -8.1445466 0 Loop time of 6.1114 on 1 procs for 361 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14452107451 -8.14454656494 -8.14454656494 Force two-norm initial, final = 0.0185742 2.28045e-08 Force max component initial, final = 0.0181509 4.34846e-09 Final line search alpha, max atom move = 0.5 2.17423e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6228 | 5.6228 | 5.6228 | 0.0 | 92.01 Neigh | 0.024421 | 0.024421 | 0.024421 | 0.0 | 0.40 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 1.84 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.35 Other | | 0.3305 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1444740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444740 -8.1441551 -8.1441551 0.86260488 -0.20813429 0.11354236 2.6824066 -8.1441551 0 1444800 -8.1441589 -8.1441589 -0.022331364 0.088202274 -0.054853671 -0.1003427 -8.1441589 0 1444900 -8.1441592 -8.1441592 -0.024647522 -0.052307166 -0.099500917 0.077865517 -8.1441592 0 1445000 -8.1441592 -8.1441592 0.0024913823 0.00064877372 0.010216304 -0.0033909306 -8.1441592 0 1445100 -8.1441592 -8.1441592 9.8909204e-05 0.00010012295 4.7689777e-05 0.00014891489 -8.1441592 0 1445200 -8.1441592 -8.1441592 -0.0019877558 -7.0995983e-05 -0.0052797156 -0.00061255572 -8.1441592 0 1445300 -8.1441592 -8.1441592 0.00035085287 -0.0029159565 0.0013204872 0.0026480279 -8.1441592 0 1445400 -8.1441592 -8.1441592 -0.00021211901 -0.0012169632 0.0018854426 -0.0013048365 -8.1441592 0 1445500 -8.1441592 -8.1441592 -0.00082372233 -0.00073908869 -0.00022984949 -0.0015022288 -8.1441592 0 1445600 -8.1441592 -8.1441592 -0.0001294462 0.00011641718 -0.0010178172 0.00051306141 -8.1441592 0 1445700 -8.1441592 -8.1441592 0.00092619159 0.0003849283 0.0012932649 0.0011003815 -8.1441592 0 1445797 -8.1441592 -8.1441592 -3.031726e-08 1.4499183e-06 -8.6361248e-07 -6.7725757e-07 -8.1441592 0 Loop time of 17.7651 on 1 procs for 1057 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14415510979 -8.144159237 -8.144159237 Force two-norm initial, final = 0.00740601 2.2817e-07 Force max component initial, final = 0.00723914 5.19891e-08 Final line search alpha, max atom move = 0.5 2.59945e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.8 | 16.8 | 16.8 | 0.0 | 94.57 Neigh | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Comm | 0.26535 | 0.26535 | 0.26535 | 0.0 | 1.49 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0024257 | 0.0024257 | 0.0024257 | 0.0 | 0.01 Other | | 0.6953 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1445797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445797 -8.1443433 -8.1443433 -0.41675719 0.024360447 5.2528692e-07 -1.2746326 -8.1443433 0 1445800 -8.1443435 -8.1443435 0.71532433 0.002828561 0.16678003 1.9763644 -8.1443435 0 1445900 -8.1443442 -8.1443442 0.010841897 0.01756178 0.0088496156 0.006114294 -8.1443442 0 1446000 -8.1443443 -8.1443443 0.0004965392 0.00035280324 0.0025022236 -0.0013654092 -8.1443443 0 1446100 -8.1443443 -8.1443443 -0.00031184093 0.000190688 -0.00031210204 -0.00081410874 -8.1443443 0 1446156 -8.1443443 -8.1443443 -3.2760879e-08 7.7622396e-07 5.7436756e-08 -9.3194335e-07 -8.1443443 0 Loop time of 6.01073 on 1 procs for 359 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14434330262 -8.1443442538 -8.1443442538 Force two-norm initial, final = 0.00350693 1.26316e-07 Force max component initial, final = 0.00344008 2.78685e-08 Final line search alpha, max atom move = 0.5 1.39343e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7578 | 5.7578 | 5.7578 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033719 | 0.033719 | 0.033719 | 0.0 | 0.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.01 Other | | 0.2182 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 1446156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446156 -8.1450891 -8.1450891 -1.6062591 0.34746388 -0.06789649 -5.0983446 -8.1450891 0 1446200 -8.145104 -8.145104 0.17318706 0.2185993 0.22638579 0.074576098 -8.145104 0 1446300 -8.1451045 -8.1451045 0.053906359 0.1366558 0.061570778 -0.0365075 -8.1451045 0 1446400 -8.1451046 -8.1451046 -0.011704054 0.025231378 -0.0047090763 -0.055634463 -8.1451046 0 1446500 -8.1451046 -8.1451046 -0.018217494 -0.018931542 -0.012462043 -0.023258898 -8.1451046 0 1446600 -8.1451046 -8.1451046 -0.00019236251 0.002899273 -0.0012207492 -0.0022556113 -8.1451046 0 1446700 -8.1451046 -8.1451046 -0.00068534628 -0.00052911861 -0.0017115269 0.00018460671 -8.1451046 0 1446800 -8.1451046 -8.1451046 0.00036838551 0.00020469945 0.00038080709 0.00051964998 -8.1451046 0 1446868 -8.1451046 -8.1451046 -1.2415251e-05 -9.7879427e-05 -5.6404484e-05 0.00011703816 -8.1451046 0 Loop time of 11.9252 on 1 procs for 712 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 = -8.14508911507 -8.14510460517 -8.14510460517 Force two-norm initial, final = 0.0140567 5.08109e-07 Force max component initial, final = 0.0137595 3.15863e-07 Final line search alpha, max atom move = 1 3.15863e-07 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.923 | 10.923 | 10.923 | 0.0 | 91.59 Neigh | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Comm | 0.22532 | 0.22532 | 0.22532 | 0.0 | 1.89 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.01 Other | | 0.774 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1446868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446868 -8.1464083 -8.1464083 -2.8197321 0.63200939 -0.14791663 -8.9432891 -8.1464083 0 1446900 -8.1464493 -8.1464493 0.3627409 -0.20919153 0.50159843 0.79581579 -8.1464493 0 1447000 -8.1464547 -8.1464547 0.16276282 0.099480249 0.41883829 -0.030030091 -8.1464547 0 1447100 -8.1464562 -8.1464562 -0.27452001 -0.18728787 -0.21540502 -0.42086715 -8.1464562 0 1447200 -8.1464564 -8.1464564 0.019322721 0.032235332 -0.041433567 0.067166397 -8.1464564 0 1447300 -8.1464565 -8.1464565 0.0006085309 -0.0018324475 0.0015877159 0.0020703243 -8.1464565 0 1447400 -8.1464565 -8.1464565 0.0011767836 0.0013671779 0.00034808739 0.0018150855 -8.1464565 0 1447500 -8.1464565 -8.1464565 2.3154681e-06 8.7571784e-06 -5.7645654e-06 3.9537913e-06 -8.1464565 0 1447572 -8.1464565 -8.1464565 -2.4778299e-07 -4.0791663e-07 -4.0892393e-07 7.3491579e-08 -8.1464565 0 Loop time of 11.959 on 1 procs for 704 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14640833255 -8.14645649908 -8.14645649908 Force two-norm initial, final = 0.0246549 2.67788e-09 Force max component initial, final = 0.024134 1.10334e-09 Final line search alpha, max atom move = 0.5 5.51668e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 92.41 Neigh | 0.062302 | 0.062302 | 0.062302 | 0.0 | 0.52 Comm | 0.21304 | 0.21304 | 0.21304 | 0.0 | 1.78 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.02 Other | | 0.6293 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1447572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447572 -8.1483286 -8.1483286 -4.0123557 0.86861566 -0.22184551 -12.683837 -8.1483286 0 1447600 -8.1484194 -8.1484194 0.073424274 0.092903137 0.025625676 0.10174401 -8.1484194 0 1447700 -8.1484254 -8.1484254 -0.16024922 -0.081357619 0.004895073 -0.40428512 -8.1484254 0 1447800 -8.148426 -8.148426 -0.071259684 -0.11802279 -0.12077442 0.025018155 -8.148426 0 1447900 -8.1484265 -8.1484265 -0.061900698 -0.14119431 0.035299704 -0.07980749 -8.1484265 0 1448000 -8.1484273 -8.1484273 0.14972455 0.086907508 0.31729876 0.044967386 -8.1484273 0 1448100 -8.1484274 -8.1484274 0.035628125 0.028572108 0.020359691 0.057952574 -8.1484274 0 1448200 -8.1484274 -8.1484274 0.0022984102 -0.004216851 0.0051750896 0.005936992 -8.1484274 0 1448300 -8.1484274 -8.1484274 0.0015857168 -0.00015821139 0.0015040104 0.0034113513 -8.1484274 0 1448400 -8.1484274 -8.1484274 5.0456468e-05 0.00020077262 -0.00057372253 0.00052431931 -8.1484274 0 1448500 -8.1484274 -8.1484274 0.0001565664 0.0008752186 0.00017071242 -0.00057623183 -8.1484274 0 1448600 -8.1484274 -8.1484274 5.7906259e-05 -6.7901798e-05 0.00019858676 4.3033815e-05 -8.1484274 0 1448630 -8.1484274 -8.1484274 -6.0532388e-05 -6.505299e-05 -5.6749813e-05 -5.9794362e-05 -8.1484274 0 Loop time of 17.9423 on 1 procs for 1058 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 = -8.14832859303 -8.14842739056 -8.14842739056 Force two-norm initial, final = 0.0349623 3.19017e-07 Force max component initial, final = 0.0342223 1.75475e-07 Final line search alpha, max atom move = 1 1.75475e-07 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.453 | 16.453 | 16.453 | 0.0 | 91.70 Neigh | 0.070392 | 0.070392 | 0.070392 | 0.0 | 0.39 Comm | 0.40718 | 0.40718 | 0.40718 | 0.0 | 2.27 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0025115 | 0.0025115 | 0.0025115 | 0.0 | 0.01 Other | | 1.009 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1448630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448630 -8.1508797 -8.1508797 -5.2071852 1.0226808 -0.27873898 -16.365497 -8.1508797 0 1448700 -8.1510417 -8.1510417 -0.25615934 -0.93342265 -0.68754429 0.85248893 -8.1510417 0 1448800 -8.151047 -8.151047 -0.11550849 -0.2251676 -0.080014053 -0.041343819 -8.151047 0 1448900 -8.1510474 -8.1510474 -0.063797612 -0.037047329 0.017319131 -0.17166464 -8.1510474 0 1449000 -8.1510476 -8.1510476 -0.0048954869 -0.0064383256 -0.004071507 -0.0041766281 -8.1510476 0 1449100 -8.1510476 -8.1510476 0.0081546287 -0.0018195311 0.031462581 -0.0051791632 -8.1510476 0 1449200 -8.1510476 -8.1510476 -0.0019043227 0.0043952172 -0.0020245004 -0.0080836848 -8.1510476 0 1449300 -8.1510476 -8.1510476 -0.0034190177 -0.007683719 -0.002107884 -0.00046545004 -8.1510476 0 1449400 -8.1510476 -8.1510476 -0.0004172856 -0.00096531942 0.00010457215 -0.00039110953 -8.1510476 0 1449418 -8.1510476 -8.1510476 -8.4307152e-05 -0.00016477001 6.3793135e-08 -8.821524e-05 -8.1510476 0 Loop time of 12.6771 on 1 procs for 788 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 = -8.15087968815 -8.15104762756 -8.15104762756 Force two-norm initial, final = 0.0450948 6.55662e-07 Force max component initial, final = 0.0441452 4.44311e-07 Final line search alpha, max atom move = 1 4.44311e-07 Iterations, force evaluations = 788 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 94.19 Neigh | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.17 Comm | 0.27127 | 0.27127 | 0.27127 | 0.0 | 2.14 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 0.01 Other | | 0.4408 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1449418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449418 -8.1540994 -8.1540994 -6.3807903 1.1544526 -0.30874904 -19.988074 -8.1540994 0 1449500 -8.1543524 -8.1543524 0.16626928 -0.72214238 1.2014116 0.01953858 -8.1543524 0 1449600 -8.154355 -8.154355 -0.011594582 -0.039100322 -0.02829271 0.032609285 -8.154355 0 1449700 -8.1543551 -8.1543551 -0.0086487464 0.004681324 -0.0084658673 -0.022161696 -8.1543551 0 1449800 -8.1543551 -8.1543551 0.0005895569 0.0022092988 0.001007627 -0.0014482551 -8.1543551 0 1449900 -8.1543551 -8.1543551 -0.00021935181 -8.5227949e-05 0.00056546407 -0.0011382916 -8.1543551 0 1450000 -8.1543551 -8.1543551 -0.00067922654 -0.00018072226 -0.00060800246 -0.0012489549 -8.1543551 0 1450085 -8.1543551 -8.1543551 -6.6697803e-05 -9.9501252e-05 -0.00010822159 7.6294361e-06 -8.1543551 0 Loop time of 10.5687 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15409942423 -8.15435510454 -8.15435510454 Force two-norm initial, final = 0.0550611 4.00493e-07 Force max component initial, final = 0.0539 2.91732e-07 Final line search alpha, max atom move = 1 2.91732e-07 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8127 | 9.8127 | 9.8127 | 0.0 | 92.85 Neigh | 0.0271 | 0.0271 | 0.0271 | 0.0 | 0.26 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 1.16 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.21 Other | | 0.5839 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 10 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 : 1450085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450085 -8.1580264 -8.1580264 -7.581101 1.1607992 -0.33444887 -23.569653 -8.1580264 0 1450100 -8.1583319 -8.1583319 -0.80310752 -0.18995308 -0.60310391 -1.6162656 -8.1583319 0 1450200 -8.1583808 -8.1583808 0.89791257 1.5712445 0.74963449 0.37285872 -8.1583808 0 1450300 -8.1583853 -8.1583853 -0.057060005 -0.29841343 0.075198618 0.052034798 -8.1583853 0 1450400 -8.1583874 -8.1583874 0.0050281404 0.23118742 -0.34343855 0.12733555 -8.1583874 0 1450500 -8.158389 -8.158389 0.027098637 0.024349469 0.0061494092 0.050797034 -8.158389 0 1450600 -8.158389 -8.158389 -0.0049343351 -0.0049003067 -0.0013631586 -0.0085395399 -8.158389 0 1450700 -8.158389 -8.158389 0.0014326868 0.00041042541 0.0021222489 0.001765386 -8.158389 0 1450800 -8.158389 -8.158389 0.0053735232 0.0040258233 0.0049463926 0.0071483539 -8.158389 0 1450900 -8.158389 -8.158389 3.7410041e-05 2.8447404e-06 -2.2472839e-05 0.00013185822 -8.158389 0 1450960 -8.158389 -8.158389 5.845092e-05 6.4268874e-05 8.0142543e-05 3.0941343e-05 -8.158389 0 Loop time of 13.9455 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 = -8.15802637929 -8.1583890248 -8.1583890248 Force two-norm initial, final = 0.0648948 2.89894e-07 Force max component initial, final = 0.0635339 2.15944e-07 Final line search alpha, max atom move = 1 2.15944e-07 Iterations, force evaluations = 875 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.969 | 12.969 | 12.969 | 0.0 | 93.00 Neigh | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.81 Comm | 0.24963 | 0.24963 | 0.24963 | 0.0 | 1.79 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0020206 | 0.0020206 | 0.0020206 | 0.0 | 0.01 Other | | 0.6115 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 23 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 : 1450960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450960 -8.1626949 -8.1626949 -8.7664892 1.0184768 -0.32570722 -26.992237 -8.1626949 0 1451000 -8.1631494 -8.1631494 -1.1476023 2.4451384 -0.6711588 -5.2167864 -8.1631494 0 1451100 -8.1631754 -8.1631754 -0.23322891 -0.28804021 -0.35635244 -0.055294092 -8.1631754 0 1451200 -8.1631779 -8.1631779 0.12354461 0.24245701 0.1533024 -0.025125568 -8.1631779 0 1451300 -8.1631788 -8.1631788 0.11269383 0.045182274 0.1455389 0.14736031 -8.1631788 0 1451400 -8.1631794 -8.1631794 0.019234063 0.059847719 -0.021944196 0.019798664 -8.1631794 0 1451500 -8.1631794 -8.1631794 0.020138533 0.015664002 0.022569647 0.022181949 -8.1631794 0 1451600 -8.1631794 -8.1631794 0.0027278097 -0.0041310644 0.0099155624 0.002398931 -8.1631794 0 1451692 -8.1631794 -8.1631794 0.0012967135 0.0013874926 0.00061324613 0.0018894019 -8.1631794 0 Loop time of 11.6425 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16269486682 -8.1631794241 -8.1631794241 Force two-norm initial, final = 0.074278 6.6346e-06 Force max component initial, final = 0.0727271 5.09078e-06 Final line search alpha, max atom move = 1 5.09078e-06 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.057 | 10.057 | 10.057 | 0.0 | 86.38 Neigh | 0.077612 | 0.077612 | 0.077612 | 0.0 | 0.67 Comm | 0.6144 | 0.6144 | 0.6144 | 0.0 | 5.28 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.042266 | 0.042266 | 0.042266 | 0.0 | 0.36 Other | | 0.8508 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451692 -8.168106 -8.168106 -9.8507993 0.69534285 -0.23162867 -30.016112 -8.168106 0 1451700 -8.1685079 -8.1685079 1.4191204 0.092000103 0.069098566 4.0962625 -8.1685079 0 1451800 -8.1687155 -8.1687155 0.13515683 0.31287258 0.1914848 -0.098886879 -8.1687155 0 1451900 -8.1687169 -8.1687169 0.033314071 0.020269608 -0.025074415 0.10474702 -8.1687169 0 1452000 -8.1687172 -8.1687172 -0.13321911 -0.13807297 -0.015649532 -0.24593483 -8.1687172 0 1452100 -8.1687175 -8.1687175 0.0031033908 0.0037619154 0.0041413627 0.0014068944 -8.1687175 0 1452200 -8.1687175 -8.1687175 0.00085148326 -0.00046761201 0.0011571833 0.0018648785 -8.1687175 0 1452300 -8.1687175 -8.1687175 7.541666e-05 0.0001672193 7.7603311e-05 -1.8572632e-05 -8.1687175 0 1452336 -8.1687175 -8.1687175 2.3949388e-06 -1.0417374e-06 4.6961956e-06 3.5303582e-06 -8.1687175 0 Loop time of 10.2472 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16810599127 -8.16871750702 -8.16871750702 Force two-norm initial, final = 0.082564 1.62126e-08 Force max component initial, final = 0.0808333 1.26406e-08 Final line search alpha, max atom move = 1 1.26406e-08 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.74 | 9.74 | 9.74 | 0.0 | 95.05 Neigh | 0.095345 | 0.095345 | 0.095345 | 0.0 | 0.93 Comm | 0.18401 | 0.18401 | 0.18401 | 0.0 | 1.80 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.01 Other | | 0.2262 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452336 -8.1741955 -8.1741955 -10.759486 0.1205879 -0.02726669 -32.371779 -8.1741955 0 1452400 -8.174907 -8.174907 -2.6031832 -1.5030809 -1.9756796 -4.3307891 -8.174907 0 1452500 -8.1749208 -8.1749208 0.0031218459 0.012964401 0.014403417 -0.018002281 -8.1749208 0 1452600 -8.1749209 -8.1749209 -0.0017431145 -0.0014411288 0.00014959109 -0.0039378058 -8.1749209 0 1452700 -8.1749209 -8.1749209 -0.00081235755 -0.0013773232 -0.00077584971 -0.00028389978 -8.1749209 0 1452800 -8.1749209 -8.1749209 -0.00073854109 -0.00098651345 -0.00093167223 -0.00029743758 -8.1749209 0 1452900 -8.1749209 -8.1749209 -0.00047918094 -0.00048807019 -0.00058206098 -0.00036741165 -8.1749209 0 1452974 -8.1749209 -8.1749209 -0.00017104642 -0.0003423788 5.963127e-06 -0.00017672358 -8.1749209 0 Loop time of 10.2015 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 = -8.17419552079 -8.17492092458 -8.17492092458 Force two-norm initial, final = 0.0890252 1.72838e-06 Force max component initial, final = 0.0871283 9.20867e-07 Final line search alpha, max atom move = 1 9.20867e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6869 | 9.6869 | 9.6869 | 0.0 | 94.96 Neigh | 0.095476 | 0.095476 | 0.095476 | 0.0 | 0.94 Comm | 0.22445 | 0.22445 | 0.22445 | 0.0 | 2.20 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.21 Other | | 0.1727 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452974 -8.1807806 -8.1807806 -11.351098 -0.85631088 0.35757138 -33.554553 -8.1807806 0 1453000 -8.1814898 -8.1814898 -0.47065287 -0.68313547 0.066893673 -0.79571681 -8.1814898 0 1453100 -8.1815727 -8.1815727 0.058383997 0.10768732 -0.058807775 0.12627245 -8.1815727 0 1453200 -8.1815735 -8.1815735 -0.026208256 0.15151635 -0.099642994 -0.13049812 -8.1815735 0 1453300 -8.1815736 -8.1815736 0.0010541325 0.014412366 -0.024515729 0.01326576 -8.1815736 0 1453400 -8.1815737 -8.1815737 0.00065400924 0.0078736563 -0.0092086752 0.0032970466 -8.1815737 0 1453492 -8.1815737 -8.1815737 1.565954e-05 4.1299606e-05 0.00026128181 -0.00025560279 -8.1815737 0 Loop time of 8.34311 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18078062798 -8.18157366474 -8.18157366474 Force two-norm initial, final = 0.0923223 1.09239e-06 Force max component initial, final = 0.0902583 7.02438e-07 Final line search alpha, max atom move = 1 7.02438e-07 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7386 | 7.7386 | 7.7386 | 0.0 | 92.75 Neigh | 0.11923 | 0.11923 | 0.11923 | 0.0 | 1.43 Comm | 0.17229 | 0.17229 | 0.17229 | 0.0 | 2.07 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.26 Other | | 0.2912 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 32 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 : 1453492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453492 -8.1874844 -8.1874844 -11.275013 -2.0724688 1.0161449 -32.768715 -8.1874844 0 1453500 -8.1879965 -8.1879965 1.574852 2.1848692 2.2913139 0.2483728 -8.1879965 0 1453600 -8.1882449 -8.1882449 -0.22993497 0.10897818 -0.3391402 -0.4596429 -8.1882449 0 1453700 -8.1882493 -8.1882493 -0.068832316 0.10398213 -0.36481543 0.054336346 -8.1882493 0 1453800 -8.1882501 -8.1882501 0.14723705 0.3225619 0.050837854 0.068311405 -8.1882501 0 1453900 -8.1882504 -8.1882504 0.003546925 -0.008291907 0.015090433 0.003842249 -8.1882504 0 1454000 -8.1882504 -8.1882504 0.0023462559 0.0062763099 0.0016034912 -0.00084103348 -8.1882504 0 1454100 -8.1882504 -8.1882504 0.00038294805 0.00086045909 0.00014958799 0.00013879708 -8.1882504 0 1454200 -8.1882504 -8.1882504 3.4410255e-06 2.0318648e-05 -9.9710826e-06 -2.4489228e-08 -8.1882504 0 1454203 -8.1882504 -8.1882504 2.4146886e-08 1.6445787e-06 4.021428e-06 -5.5935661e-06 -8.1882504 0 Loop time of 11.3866 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18748443326 -8.18825040992 -8.18825040992 Force two-norm initial, final = 0.0903571 2.05269e-08 Force max component initial, final = 0.0880917 1.50384e-08 Final line search alpha, max atom move = 0.5 7.51921e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 92.86 Neigh | 0.1179 | 0.1179 | 0.1179 | 0.0 | 1.04 Comm | 0.20406 | 0.20406 | 0.20406 | 0.0 | 1.79 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.01 Other | | 0.4887 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454203 -8.1936691 -8.1936691 -10.179039 -3.4988915 2.044011 -29.082236 -8.1936691 0 1454300 -8.1942702 -8.1942702 -1.3460077 -2.1281411 -0.2314174 -1.6784645 -8.1942702 0 1454400 -8.194274 -8.194274 -0.080697685 0.025235041 -0.27122941 0.0039013171 -8.194274 0 1454500 -8.1942743 -8.1942743 0.0042390708 -0.0020100188 0.11913975 -0.10441252 -8.1942743 0 1454600 -8.1942744 -8.1942744 -0.033715205 -0.044291613 0.052024889 -0.10887889 -8.1942744 0 1454700 -8.1942744 -8.1942744 0.030529829 0.059618962 0.025128996 0.006841529 -8.1942744 0 1454800 -8.1942744 -8.1942744 0.0051609353 -0.0087978633 -0.00079849247 0.025079162 -8.1942744 0 1454900 -8.1942744 -8.1942744 -0.031635561 -0.047545491 -0.014568065 -0.032793127 -8.1942744 0 1455000 -8.1942744 -8.1942744 -0.00022704668 0.00027799735 -0.0043177403 0.0033586029 -8.1942744 0 1455041 -8.1942744 -8.1942744 -0.00099912428 -0.00061142649 -0.00094375017 -0.0014421962 -8.1942744 0 Loop time of 13.4122 on 1 procs for 838 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19366909646 -8.19427442002 -8.19427442002 Force two-norm initial, final = 0.0807604 5.2558e-06 Force max component initial, final = 0.0781372 3.87524e-06 Final line search alpha, max atom move = 1 3.87524e-06 Iterations, force evaluations = 838 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.509 | 12.509 | 12.509 | 0.0 | 93.27 Neigh | 0.20649 | 0.20649 | 0.20649 | 0.0 | 1.54 Comm | 0.20856 | 0.20856 | 0.20856 | 0.0 | 1.55 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 0.4857 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1455041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455041 -8.1984631 -8.1984631 -7.7600726 -4.9620732 3.4683326 -21.786477 -8.1984631 0 1455100 -8.1987913 -8.1987913 -0.2612184 -0.11241555 -1.4342306 0.76299091 -8.1987913 0 1455200 -8.1987993 -8.1987993 -0.027198455 0.016742443 -0.14206718 0.043729376 -8.1987993 0 1455300 -8.1987995 -8.1987995 -0.032376269 0.099674056 -0.13213992 -0.064662942 -8.1987995 0 1455400 -8.1987996 -8.1987996 -0.00087462257 0.00048534476 -0.000745205 -0.0023640075 -8.1987996 0 1455500 -8.1987996 -8.1987996 -0.0067962376 -0.00044169158 0.0088469686 -0.02879399 -8.1987996 0 1455600 -8.1987996 -8.1987996 0.0074140153 0.0049719307 0.0035349977 0.013735117 -8.1987996 0 1455700 -8.1987996 -8.1987996 -9.0639956e-05 -6.4312628e-05 -8.5742306e-05 -0.00012186493 -8.1987996 0 1455767 -8.1987996 -8.1987996 8.6866831e-07 7.3109922e-07 1.157379e-06 7.1752673e-07 -8.1987996 0 Loop time of 11.5289 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19846311321 -8.19879963811 -8.19879963811 Force two-norm initial, final = 0.062133 1.79456e-08 Force max component initial, final = 0.0585071 3.18058e-09 Final line search alpha, max atom move = 0.5 1.59029e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 95.16 Neigh | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.95 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 1.44 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 0.2803 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1455767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455767 -8.2010335 -8.2010335 -4.1024186 -6.1591907 5.1038659 -11.251931 -8.2010335 0 1455800 -8.2011176 -8.2011176 2.6479922 1.8195755 2.7440637 3.3803375 -8.2011176 0 1455900 -8.2011229 -8.2011229 -0.044459716 -0.073571634 0.11232115 -0.17212867 -8.2011229 0 1456000 -8.2011229 -8.2011229 -0.029736305 -0.090059193 -0.00049050604 0.0013407838 -8.2011229 0 1456100 -8.201123 -8.201123 0.018192011 0.00704633 0.021321285 0.026208419 -8.201123 0 1456200 -8.201123 -8.201123 0.00070079437 0.00051394403 0.00080514163 0.00078329745 -8.201123 0 1456300 -8.201123 -8.201123 0.00073283131 0.0012524098 2.5543031e-05 0.0009205411 -8.201123 0 1456332 -8.201123 -8.201123 2.2801762e-05 3.7243889e-05 7.7342316e-06 2.3427166e-05 -8.201123 0 Loop time of 8.95296 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20103351623 -8.20112296712 -8.20112296712 Force two-norm initial, final = 0.0376993 1.54423e-07 Force max component initial, final = 0.0302065 9.99784e-08 Final line search alpha, max atom move = 1 9.99784e-08 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3597 | 8.3597 | 8.3597 | 0.0 | 93.37 Neigh | 0.0064764 | 0.0064764 | 0.0064764 | 0.0 | 0.07 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 1.28 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.4705 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1456332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456332 -8.2010788 -8.2010788 -0.037704683 -6.9767748 6.5056521 0.35800869 -8.2010788 0 1456400 -8.2010825 -8.2010825 0.0014619078 0.0028363749 -0.00068837861 0.0022377269 -8.2010825 0 1456500 -8.2010825 -8.2010825 0.00030936011 0.0010910205 0.0002927275 -0.00045566764 -8.2010825 0 1456600 -8.2010825 -8.2010825 -2.6077349e-05 -0.00022281824 0.00036204631 -0.00021746011 -8.2010825 0 1456688 -8.2010825 -8.2010825 6.7642114e-08 8.9080203e-08 6.9666338e-08 4.41798e-08 -8.2010825 0 Loop time of 5.62706 on 1 procs for 356 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 = -8.20107875699 -8.20108245679 -8.20108245679 Force two-norm initial, final = 0.0256235 1.07843e-08 Force max component initial, final = 0.0187264 2.35095e-09 Final line search alpha, max atom move = 0.5 1.17548e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.218 | 5.218 | 5.218 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 1.33 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.01 Other | | 0.3334 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1456688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456688 -8.1990626 -8.1990626 3.5784608 -6.9774355 7.3433144 10.369503 -8.1990626 0 1456700 -8.199121 -8.199121 1.1102532 0.871207 1.1869993 1.2725532 -8.199121 0 1456800 -8.1991336 -8.1991336 0.11470722 0.10361772 0.48982702 -0.24932308 -8.1991336 0 1456900 -8.1991339 -8.1991339 -0.0027415035 -0.089966772 0.048650615 0.033091646 -8.1991339 0 1457000 -8.199134 -8.199134 -0.023162105 -0.029264687 -0.023686042 -0.016535586 -8.199134 0 1457100 -8.199134 -8.199134 0.011697904 0.030519682 -0.0022340732 0.0068081039 -8.199134 0 1457200 -8.199134 -8.199134 -0.011130406 -0.010364385 -0.0071550279 -0.015871805 -8.199134 0 1457300 -8.199134 -8.199134 0.0004110923 -0.0020505064 0.00040948517 0.0028742981 -8.199134 0 1457400 -8.199134 -8.199134 0.00040049414 0.00037824286 0.0020813736 -0.0012581341 -8.199134 0 1457500 -8.199134 -8.199134 -6.9183713e-05 -0.00064271254 0.00014734035 0.00028782105 -8.199134 0 1457600 -8.199134 -8.199134 1.1051425e-06 2.2875329e-06 1.1616627e-05 -1.0588733e-05 -8.199134 0 1457700 -8.199134 -8.199134 -4.4568788e-08 -8.101399e-08 -3.2287367e-07 2.701813e-07 -8.199134 0 1457712 -8.199134 -8.199134 1.1356137e-07 1.0305021e-07 4.0760015e-07 -1.6996625e-07 -8.199134 0 Loop time of 16.2234 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 = -8.19906264518 -8.19913404523 -8.19913404523 Force two-norm initial, final = 0.0394237 1.36989e-09 Force max component initial, final = 0.0278328 1.09399e-09 Final line search alpha, max atom move = 1 1.09399e-09 Iterations, force evaluations = 1024 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.285 | 15.285 | 15.285 | 0.0 | 94.22 Neigh | 0.0053241 | 0.0053241 | 0.0053241 | 0.0 | 0.03 Comm | 0.17259 | 0.17259 | 0.17259 | 0.0 | 1.06 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0022805 | 0.0022805 | 0.0022805 | 0.0 | 0.01 Other | | 0.7577 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1457712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457712 -8.2018648 -8.2018648 -5.0417256 -0.91328011 -0.28983311 -13.922064 -8.2018648 0 1457800 -8.2019988 -8.2019988 -0.032038241 0.0056131057 -0.023048407 -0.078679421 -8.2019988 0 1457900 -8.2019993 -8.2019993 -0.014139082 0.014481452 -0.02345629 -0.033442409 -8.2019993 0 1458000 -8.2019993 -8.2019993 0.00095372493 0.00052753124 0.00099225228 0.0013413913 -8.2019993 0 1458070 -8.2019993 -8.2019993 3.2692031e-07 2.4380409e-05 2.5616488e-05 -4.9016136e-05 -8.2019993 0 Loop time of 5.69323 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 = -8.20186476455 -8.20199929089 -8.20199929089 Force two-norm initial, final = 0.0384144 2.21807e-07 Force max component initial, final = 0.0373734 1.31591e-07 Final line search alpha, max atom move = 1 1.31591e-07 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3336 | 5.3336 | 5.3336 | 0.0 | 93.68 Neigh | 0.048458 | 0.048458 | 0.048458 | 0.0 | 0.85 Comm | 0.095358 | 0.095358 | 0.095358 | 0.0 | 1.67 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.2149 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 12 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 : 1458070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458070 -8.1991713 -8.1991713 5.1211093 -7.1182848 8.154544 14.327069 -8.1991713 0 1458100 -8.199292 -8.199292 -1.1232094 0.4983956 -2.3431887 -1.5248351 -8.199292 0 1458200 -8.1993022 -8.1993022 -0.28924053 -0.3669635 -0.39209525 -0.10866285 -8.1993022 0 1458300 -8.1993024 -8.1993024 0.00090856134 -0.0033379987 -0.028867629 0.034931312 -8.1993024 0 1458400 -8.1993024 -8.1993024 0.021129393 0.023026915 0.0031857744 0.03717549 -8.1993024 0 1458500 -8.1993024 -8.1993024 0.0062285066 0.008267681 0.003731383 0.0066864559 -8.1993024 0 1458600 -8.1993024 -8.1993024 0.0027819409 0.022496728 -0.0096941328 -0.0044567729 -8.1993024 0 1458700 -8.1993024 -8.1993024 -0.0033428474 -0.0043567335 -0.0029797082 -0.0026921004 -8.1993024 0 1458800 -8.1993024 -8.1993024 9.8233377e-05 0.0005958682 0.00021525303 -0.0005164211 -8.1993024 0 1458871 -8.1993024 -8.1993024 4.2904104e-06 2.2588544e-06 -2.6366001e-07 1.0876037e-05 -8.1993024 0 Loop time of 12.706 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19917132309 -8.19930244544 -8.19930244544 Force two-norm initial, final = 0.048992 4.31614e-08 Force max component initial, final = 0.0384526 2.91885e-08 Final line search alpha, max atom move = 0.5 1.45943e-08 Iterations, force evaluations = 801 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 94.73 Neigh | 0.026834 | 0.026834 | 0.026834 | 0.0 | 0.21 Comm | 0.15243 | 0.15243 | 0.15243 | 0.0 | 1.20 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.01 Other | | 0.4884 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14839 ave 14839 max 14839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14839 Ave neighs/atom = 127.922 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 : 1458871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458871 -8.1958375 -8.1958375 6.4208505 -6.0979585 7.6135606 17.746949 -8.1958375 0 1458900 -8.196008 -8.196008 0.63339554 1.40275 1.0240746 -0.52663803 -8.196008 0 1459000 -8.1960254 -8.1960254 0.18406699 -0.0035772082 0.50315962 0.052618575 -8.1960254 0 1459100 -8.1960289 -8.1960289 0.022482348 0.099178876 0.016714281 -0.048446113 -8.1960289 0 1459200 -8.1960296 -8.1960296 -0.10479262 -0.099437578 -0.093272556 -0.12166773 -8.1960296 0 1459300 -8.1960301 -8.1960301 -0.0060118026 -0.0063214967 -0.0081885465 -0.0035253645 -8.1960301 0 1459400 -8.1960301 -8.1960301 0.0034530313 -0.0059359185 0.0041041995 0.012190813 -8.1960301 0 1459485 -8.1960301 -8.1960301 9.559864e-05 9.438527e-05 7.4229796e-05 0.00011818085 -8.1960301 0 Loop time of 9.80128 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19583754265 -8.19603006988 -8.19603006988 Force two-norm initial, final = 0.05543 4.99902e-07 Force max component initial, final = 0.0476405 3.17229e-07 Final line search alpha, max atom move = 1 3.17229e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0562 | 9.0562 | 9.0562 | 0.0 | 92.40 Neigh | 0.043452 | 0.043452 | 0.043452 | 0.0 | 0.44 Comm | 0.1663 | 0.1663 | 0.1663 | 0.0 | 1.70 Output | 0.020516 | 0.020516 | 0.020516 | 0.0 | 0.21 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.22 Other | | 0.493 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1459485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459485 -8.1925735 -8.1925735 6.4675794 -5.0292115 6.5633752 17.868574 -8.1925735 0 1459500 -8.1927298 -8.1927298 -0.93070345 -2.6976324 2.1343413 -2.2288193 -8.1927298 0 1459600 -8.1927651 -8.1927651 -0.10034905 0.10969366 -0.19883185 -0.21190895 -8.1927651 0 1459700 -8.1927655 -8.1927655 -0.03069901 0.056630458 -0.07131198 -0.077415507 -8.1927655 0 1459800 -8.1927656 -8.1927656 -0.022440049 0.031733423 -0.056518044 -0.042535525 -8.1927656 0 1459900 -8.1927656 -8.1927656 0.00012155577 0.0020740452 -0.0011424541 -0.00056692381 -8.1927656 0 1459963 -8.1927656 -8.1927656 -6.7602154e-05 -0.000101335 -0.00031217586 0.00021070439 -8.1927656 0 Loop time of 7.63827 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19257347735 -8.19276560336 -8.19276560336 Force two-norm initial, final = 0.0539676 1.46356e-06 Force max component initial, final = 0.0479789 8.38372e-07 Final line search alpha, max atom move = 1 8.38372e-07 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1848 | 7.1848 | 7.1848 | 0.0 | 94.06 Neigh | 0.028577 | 0.028577 | 0.028577 | 0.0 | 0.37 Comm | 0.096192 | 0.096192 | 0.096192 | 0.0 | 1.26 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.01 Other | | 0.3274 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1459963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459963 -8.1897227 -8.1897227 5.7288616 -3.9893545 5.274554 15.901385 -8.1897227 0 1460000 -8.1898664 -8.1898664 -0.1951054 -0.1755681 -0.19037514 -0.21937295 -8.1898664 0 1460100 -8.1898742 -8.1898742 -0.014726683 -0.045511992 -0.046427311 0.047759253 -8.1898742 0 1460200 -8.1898742 -8.1898742 -0.012739859 -0.020797067 -0.018855742 0.0014332312 -8.1898742 0 1460300 -8.1898742 -8.1898742 -0.02961859 -0.032567494 -0.031174257 -0.025114019 -8.1898742 0 1460400 -8.1898742 -8.1898742 0.020533545 0.025681101 0.013615377 0.022304157 -8.1898742 0 1460500 -8.1898742 -8.1898742 0.0075622676 0.015862476 -0.0014470408 0.0082713671 -8.1898742 0 1460600 -8.1898742 -8.1898742 0.0055770433 0.0056187675 -0.0049187779 0.01603114 -8.1898742 0 1460700 -8.1898742 -8.1898742 -0.00286116 -0.0023871224 -0.0037509945 -0.0024453632 -8.1898742 0 1460787 -8.1898742 -8.1898742 -1.3238307e-05 6.4626325e-05 2.0320746e-05 -0.00012466199 -8.1898742 0 Loop time of 13.0653 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 = -8.18972273154 -8.18987424441 -8.18987424441 Force two-norm initial, final = 0.0472367 7.14097e-07 Force max component initial, final = 0.0427077 3.34802e-07 Final line search alpha, max atom move = 1 3.34802e-07 Iterations, force evaluations = 824 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 91.96 Neigh | 0.088366 | 0.088366 | 0.088366 | 0.0 | 0.68 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 1.46 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.01 Other | | 0.7698 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1460787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460787 -8.1874689 -8.1874689 4.5889391 -2.9364386 3.9742734 12.728982 -8.1874689 0 1460800 -8.1875472 -8.1875472 -0.24177665 -0.33201031 -0.28054515 -0.1127745 -8.1875472 0 1460900 -8.1875639 -8.1875639 -0.32450114 -0.020772266 -0.49703154 -0.45569962 -8.1875639 0 1461000 -8.1875659 -8.1875659 0.10330047 0.28640506 0.06967408 -0.046177739 -8.1875659 0 1461100 -8.1875662 -8.1875662 0.071964314 0.07876682 0.084744444 0.052381678 -8.1875662 0 1461200 -8.1875663 -8.1875663 0.028601198 0.017097943 0.052277834 0.016427816 -8.1875663 0 1461262 -8.1875663 -8.1875663 0.00056790229 0.0003512816 0.00069156867 0.00066085662 -8.1875663 0 Loop time of 7.62442 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18746893674 -8.18756632178 -8.18756632178 Force two-norm initial, final = 0.0374656 3.60224e-06 Force max component initial, final = 0.0341953 1.85814e-06 Final line search alpha, max atom move = 1 1.85814e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9838 | 6.9838 | 6.9838 | 0.0 | 91.60 Neigh | 0.08541 | 0.08541 | 0.08541 | 0.0 | 1.12 Comm | 0.13729 | 0.13729 | 0.13729 | 0.0 | 1.80 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.01 Other | | 0.4166 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 18 Dangerous builds = 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 : 1461262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461262 -8.1859038 -8.1859038 3.2165506 -1.9467597 2.6874997 8.9089118 -8.1859038 0 1461300 -8.1859491 -8.1859491 0.15142314 0.31883208 0.16101156 -0.025574228 -8.1859491 0 1461400 -8.1859509 -8.1859509 -0.076248507 0.020848658 -0.25838264 0.0087884597 -8.1859509 0 1461500 -8.1859514 -8.1859514 -0.096430569 -0.15167831 0.013868225 -0.15148163 -8.1859514 0 1461600 -8.1859517 -8.1859517 -0.027192175 0.053817297 -0.049098941 -0.086294881 -8.1859517 0 1461700 -8.185952 -8.185952 -0.0098244296 -0.024076127 0.0071325008 -0.012529662 -8.185952 0 1461800 -8.185952 -8.185952 0.0047895132 0.011535914 0.0014172422 0.0014153835 -8.185952 0 1461900 -8.185952 -8.185952 0.0029744435 0.0045839667 -0.0001683324 0.0045076964 -8.185952 0 1462000 -8.185952 -8.185952 -0.00046951513 -0.00074832162 -0.00069584264 3.5618878e-05 -8.185952 0 1462100 -8.185952 -8.185952 -0.00011197599 -0.00010972921 -0.00010764345 -0.0001185553 -8.185952 0 1462200 -8.185952 -8.185952 -1.4383114e-06 3.1649462e-07 -4.1910544e-07 -4.2123233e-06 -8.185952 0 1462300 -8.185952 -8.185952 1.3495223e-07 2.4194403e-07 2.8670331e-07 -1.2379065e-07 -8.185952 0 1462400 -8.185952 -8.185952 9.8552149e-08 5.1974873e-08 3.7989262e-07 -1.3621104e-07 -8.185952 0 1462500 -8.185952 -8.185952 -4.7032122e-10 -2.0046018e-08 2.8322042e-08 -9.6869875e-09 -8.185952 0 1462600 -8.185952 -8.185952 -1.8639002e-09 -4.4606255e-09 1.9596169e-09 -3.0906921e-09 -8.185952 0 1462669 -8.185952 -8.185952 2.7049259e-10 -3.8942436e-11 7.9917235e-10 5.124784e-11 -8.185952 0 Loop time of 22.344 on 1 procs for 1407 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 = -8.1859037836 -8.18595198747 -8.18595198747 Force two-norm initial, final = 0.0260916 2.57672e-12 Force max component initial, final = 0.0239376 2.14757e-12 Final line search alpha, max atom move = 0.5 1.07379e-12 Iterations, force evaluations = 1407 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.107 | 21.107 | 21.107 | 0.0 | 94.46 Neigh | 0.0053773 | 0.0053773 | 0.0053773 | 0.0 | 0.02 Comm | 0.24784 | 0.24784 | 0.24784 | 0.0 | 1.11 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.023704 | 0.023704 | 0.023704 | 0.0 | 0.11 Other | | 0.96 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1462669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462669 -8.1850694 -8.1850694 1.744623 -1.0142383 1.4420832 4.8060243 -8.1850694 0 1462700 -8.1850829 -8.1850829 -0.62434379 -0.28128824 -1.30688 -0.28486312 -8.1850829 0 1462800 -8.1850837 -8.1850837 -0.067306936 -0.030009501 -0.033577967 -0.13833334 -8.1850837 0 1462900 -8.1850837 -8.1850837 -0.0026372964 -0.0091767491 -0.0025056369 0.0037704967 -8.1850837 0 1463000 -8.1850837 -8.1850837 0.0062696829 0.0073909195 -0.0017697372 0.013187866 -8.1850837 0 1463100 -8.1850837 -8.1850837 -0.00043592475 0.0037504534 -0.004378405 -0.00067982263 -8.1850837 0 1463200 -8.1850837 -8.1850837 5.3797389e-05 7.1069633e-05 3.0758551e-05 5.9563984e-05 -8.1850837 0 1463300 -8.1850837 -8.1850837 -6.1225579e-05 -3.3621325e-05 -4.5705697e-05 -0.00010434972 -8.1850837 0 1463373 -8.1850837 -8.1850837 -1.3455456e-07 9.6892611e-07 -1.1904588e-06 -1.8213098e-07 -8.1850837 0 Loop time of 11.1578 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18506941214 -8.18508369773 -8.18508369773 Force two-norm initial, final = 0.014053 6.83781e-09 Force max component initial, final = 0.0129152 3.19933e-09 Final line search alpha, max atom move = 0.5 1.59966e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 95.30 Neigh | 0.0026519 | 0.0026519 | 0.0026519 | 0.0 | 0.02 Comm | 0.14012 | 0.14012 | 0.14012 | 0.0 | 1.26 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.01 Other | | 0.3796 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1463373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463373 -8.184982 -8.184982 0.21432355 -0.1366488 0.18216966 0.5974498 -8.184982 0 1463400 -8.1849822 -8.1849822 -0.011218224 -0.027696548 -0.0027626395 -0.0031954849 -8.1849822 0 1463500 -8.1849822 -8.1849822 -0.00083973417 -0.0045022802 -0.0054892708 0.0074723484 -8.1849822 0 1463600 -8.1849822 -8.1849822 -0.00036308749 9.8053915e-05 -0.00090782887 -0.00027948751 -8.1849822 0 1463700 -8.1849822 -8.1849822 -3.307374e-05 0.00048020588 -0.00038819028 -0.00019123682 -8.1849822 0 1463721 -8.1849822 -8.1849822 2.6322827e-05 2.9717449e-05 -2.0874009e-05 7.0125041e-05 -8.1849822 0 Loop time of 5.53659 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18498196489 -8.18498222571 -8.18498222571 Force two-norm initial, final = 0.00176409 2.22034e-07 Force max component initial, final = 0.00160564 1.88461e-07 Final line search alpha, max atom move = 1 1.88461e-07 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.133 | 5.133 | 5.133 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074188 | 0.074188 | 0.074188 | 0.0 | 1.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.3285 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1463721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463721 -8.1856422 -8.1856422 -1.2868183 0.70833334 -1.0550817 -3.5137065 -8.1856422 0 1463800 -8.1856494 -8.1856494 0.018235887 0.047657743 0.057598775 -0.050548857 -8.1856494 0 1463900 -8.1856497 -8.1856497 0.0020014341 0.011804541 -0.051580901 0.045780663 -8.1856497 0 1464000 -8.1856497 -8.1856497 0.0036477095 0.013597539 0.018862249 -0.021516659 -8.1856497 0 1464100 -8.1856497 -8.1856497 0.0049367332 0.0027521546 0.0062244818 0.0058335633 -8.1856497 0 1464200 -8.1856497 -8.1856497 -0.0036209025 -0.00030167487 -0.0046286795 -0.0059323531 -8.1856497 0 1464300 -8.1856497 -8.1856497 0.0019435318 0.0014960105 0.00058429591 0.0037502891 -8.1856497 0 1464379 -8.1856497 -8.1856497 0.00021190507 0.00039102246 -0.00052049861 0.00076519136 -8.1856497 0 Loop time of 10.486 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 = -8.18564222204 -8.18564973836 -8.18564973836 Force two-norm initial, final = 0.0102428 2.80724e-06 Force max component initial, final = 0.00944317 2.05648e-06 Final line search alpha, max atom move = 1 2.05648e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.826 | 9.826 | 9.826 | 0.0 | 93.71 Neigh | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.01 Comm | 0.16723 | 0.16723 | 0.16723 | 0.0 | 1.59 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.21 Other | | 0.4693 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1464379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464379 -8.1870388 -8.1870388 -2.6793179 1.5580708 -2.1975823 -7.3984423 -8.1870388 0 1464400 -8.1870693 -8.1870693 0.14549384 -0.02406864 -1.1279537 1.5885038 -8.1870693 0 1464500 -8.1870731 -8.1870731 0.03010379 0.0089188391 -0.031406797 0.11279933 -8.1870731 0 1464600 -8.1870733 -8.1870733 -0.039189924 -0.063873587 -0.014545677 -0.039150508 -8.1870733 0 1464700 -8.1870733 -8.1870733 0.02409545 0.037698518 0.016871833 0.017715998 -8.1870733 0 1464800 -8.1870734 -8.1870734 0.0049137096 0.0016817573 -0.0066305588 0.01968993 -8.1870734 0 1464900 -8.1870734 -8.1870734 0.0019669531 0.0030088514 0.0015132056 0.0013788022 -8.1870734 0 1465000 -8.1870734 -8.1870734 0.00047292716 0.0017309807 0.0022200628 -0.002532262 -8.1870734 0 1465039 -8.1870734 -8.1870734 4.7193124e-05 0.00017104327 0.00032390999 -0.00035337389 -8.1870734 0 Loop time of 10.5384 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 = -8.18703884817 -8.18707338597 -8.18707338597 Force two-norm initial, final = 0.0215951 1.66326e-06 Force max component initial, final = 0.0198823 9.49659e-07 Final line search alpha, max atom move = 1 9.49659e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6841 | 9.6841 | 9.6841 | 0.0 | 91.89 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 0.24 Comm | 0.27826 | 0.27826 | 0.27826 | 0.0 | 2.64 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.21 Other | | 0.5281 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1465039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465039 -8.1891343 -8.1891343 -4.0194644 2.3169657 -3.3235715 -11.051787 -8.1891343 0 1465100 -8.1892088 -8.1892088 -0.60309728 -0.56206514 0.54448344 -1.7917101 -8.1892088 0 1465200 -8.1892114 -8.1892114 0.26802256 0.14263852 0.32933351 0.33209566 -8.1892114 0 1465300 -8.1892121 -8.1892121 -0.010665455 0.09027448 -0.026477936 -0.095792911 -8.1892121 0 1465400 -8.1892123 -8.1892123 -0.044772653 -0.063769801 -0.033241156 -0.037307001 -8.1892123 0 1465500 -8.1892124 -8.1892124 -0.00079855105 -0.0014081261 0.0025635949 -0.003551122 -8.1892124 0 1465600 -8.1892124 -8.1892124 0.00028625036 0.0037687246 -0.0015318178 -0.0013781557 -8.1892124 0 1465700 -8.1892124 -8.1892124 0.00030626132 0.00041042227 0.00013773051 0.00037063118 -8.1892124 0 1465745 -8.1892124 -8.1892124 -1.7703729e-08 -4.4328508e-08 -1.2232836e-07 1.1354568e-07 -8.1892124 0 Loop time of 11.2856 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18913428294 -8.18921237185 -8.18921237185 Force two-norm initial, final = 0.0322794 2.20352e-08 Force max component initial, final = 0.0296967 4.84657e-09 Final line search alpha, max atom move = 0.5 2.42329e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 94.28 Neigh | 0.0068672 | 0.0068672 | 0.0068672 | 0.0 | 0.06 Comm | 0.20248 | 0.20248 | 0.20248 | 0.0 | 1.79 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.01 Other | | 0.4344 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1465745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465745 -8.191849 -8.191849 -5.0920487 3.1881419 -4.436324 -14.027964 -8.191849 0 1465800 -8.1919755 -8.1919755 -0.12016011 -0.093280226 -0.25709614 -0.010103947 -8.1919755 0 1465900 -8.1919777 -8.1919777 0.0059919102 0.010878449 0.0074774227 -0.00038014149 -8.1919777 0 1466000 -8.1919777 -8.1919777 -0.00040047155 -0.0020546872 -0.00019712257 0.0010503951 -8.1919777 0 1466078 -8.1919777 -8.1919777 -0.0004509857 -0.00056681258 -0.00074045474 -4.5689798e-05 -8.1919777 0 Loop time of 5.3436 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19184895587 -8.19197774276 -8.19197774276 Force two-norm initial, final = 0.0412771 2.64675e-06 Force max component initial, final = 0.0376871 1.98891e-06 Final line search alpha, max atom move = 1 1.98891e-06 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0303 | 5.0303 | 5.0303 | 0.0 | 94.14 Neigh | 0.045001 | 0.045001 | 0.045001 | 0.0 | 0.84 Comm | 0.070236 | 0.070236 | 0.070236 | 0.0 | 1.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.021215 | 0.021215 | 0.021215 | 0.0 | 0.40 Other | | 0.1768 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466078 -8.1950265 -8.1950265 -5.8283314 4.0995827 -5.531561 -16.053016 -8.1950265 0 1466100 -8.1951823 -8.1951823 -1.4201052 -1.2656278 -1.807863 -1.1868248 -8.1951823 0 1466200 -8.1951985 -8.1951985 0.025607343 -0.030640314 0.081474719 0.025987623 -8.1951985 0 1466300 -8.195199 -8.195199 0.03664711 0.01047988 0.021958246 0.077503203 -8.195199 0 1466400 -8.195199 -8.195199 0.0038431215 0.0058915826 0.00035945352 0.0052783285 -8.195199 0 1466500 -8.195199 -8.195199 -0.00043728267 -0.0010721377 0.0023295285 -0.0025692389 -8.195199 0 1466558 -8.195199 -8.195199 -9.588581e-05 -0.00012234818 -0.00027173114 0.00010642189 -8.195199 0 Loop time of 7.68675 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19502651511 -8.19519899419 -8.19519899419 Force two-norm initial, final = 0.0478741 9.63396e-07 Force max component initial, final = 0.0431178 7.29722e-07 Final line search alpha, max atom move = 1 7.29722e-07 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.175 | 7.175 | 7.175 | 0.0 | 93.34 Neigh | 0.04973 | 0.04973 | 0.04973 | 0.0 | 0.65 Comm | 0.096302 | 0.096302 | 0.096302 | 0.0 | 1.25 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.01 Other | | 0.3644 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466558 -8.1983797 -8.1983797 -6.011733 5.061929 -6.5395698 -16.557558 -8.1983797 0 1466600 -8.1985445 -8.1985445 -1.3713051 -1.3923704 -1.0068657 -1.7146791 -8.1985445 0 1466700 -8.1985596 -8.1985596 -0.14815519 -0.12934497 -0.62140369 0.30628309 -8.1985596 0 1466800 -8.1985643 -8.1985643 0.10858989 -0.10830552 0.25887807 0.17519713 -8.1985643 0 1466900 -8.1985658 -8.1985658 -0.1534064 -0.14566135 -0.40958117 0.095023315 -8.1985658 0 1467000 -8.1985668 -8.1985668 0.069110573 0.096448572 0.047712317 0.063170831 -8.1985668 0 1467100 -8.1985669 -8.1985669 -0.008160069 -0.0013413589 -0.021343621 -0.0017952272 -8.1985669 0 1467200 -8.1985669 -8.1985669 -0.016498756 -0.031489607 0.0063935704 -0.024400231 -8.1985669 0 1467300 -8.1985669 -8.1985669 0.00067597403 0.00066239691 -1.9939455e-06 0.0013675191 -8.1985669 0 1467400 -8.1985669 -8.1985669 0.00024127161 -3.2082026e-05 -6.0483111e-05 0.00081637996 -8.1985669 0 1467500 -8.1985669 -8.1985669 7.6117228e-07 9.2337104e-07 6.2188671e-07 7.382591e-07 -8.1985669 0 1467541 -8.1985669 -8.1985669 -2.2643016e-07 -2.6999723e-07 -2.0735455e-07 -2.0193869e-07 -8.1985669 0 Loop time of 15.6738 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 = -8.19837973959 -8.19856694556 -8.19856694556 Force two-norm initial, final = 0.0506794 1.31517e-09 Force max component initial, final = 0.0444616 7.24713e-10 Final line search alpha, max atom move = 1 7.24713e-10 Iterations, force evaluations = 983 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.648 | 14.648 | 14.648 | 0.0 | 93.46 Neigh | 0.068729 | 0.068729 | 0.068729 | 0.0 | 0.44 Comm | 0.21661 | 0.21661 | 0.21661 | 0.0 | 1.38 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.13 Modify | 0.0022163 | 0.0022163 | 0.0022163 | 0.0 | 0.01 Other | | 0.7174 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 11 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 : 1467541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467541 -8.2014179 -8.2014179 -5.2916533 6.108107 -7.2987796 -14.684287 -8.2014179 0 1467600 -8.2015649 -8.2015649 0.076313936 0.11946163 0.037140448 0.072339735 -8.2015649 0 1467700 -8.2015675 -8.2015675 -0.080339673 -0.032573974 -0.12234606 -0.086098982 -8.2015675 0 1467800 -8.2015677 -8.2015677 -0.071223352 0.013117328 -0.12067529 -0.10611209 -8.2015677 0 1467900 -8.2015679 -8.2015679 -0.0056673388 0.0077692079 -0.016114401 -0.0086568235 -8.2015679 0 1468000 -8.2015679 -8.2015679 0.0041452842 0.0070383779 -0.004564295 0.0099617699 -8.2015679 0 1468035 -8.2015679 -8.2015679 -0.00024080474 0.0004612026 -0.0010237959 -0.00015982089 -8.2015679 0 Loop time of 7.89976 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 = -8.20141790301 -8.2015679252 -8.2015679252 Force two-norm initial, final = 0.0478093 3.57429e-06 Force max component initial, final = 0.0394212 2.74828e-06 Final line search alpha, max atom move = 1 2.74828e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5992 | 7.5992 | 7.5992 | 0.0 | 96.20 Neigh | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.33 Comm | 0.055287 | 0.055287 | 0.055287 | 0.0 | 0.70 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.01 Other | | 0.2181 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1468035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468035 -8.2034116 -8.2034116 -3.3266113 7.1203391 -7.6487585 -9.4514146 -8.2034116 0 1468100 -8.2034756 -8.2034756 0.64936379 0.22901546 1.0673973 0.6516786 -8.2034756 0 1468200 -8.2034764 -8.2034764 -0.078082256 0.0051632724 -0.13351124 -0.10589879 -8.2034764 0 1468300 -8.2034765 -8.2034765 0.01287743 0.011037016 0.028567221 -0.00097194678 -8.2034765 0 1468400 -8.2034766 -8.2034766 -0.0017753347 -0.011913588 -0.0017668224 0.0083544067 -8.2034766 0 1468500 -8.2034766 -8.2034766 -0.0034814011 -0.0030090087 -0.0060022751 -0.0014329195 -8.2034766 0 1468534 -8.2034766 -8.2034766 -0.0001394618 -0.00015711602 -0.00021778135 -4.3488021e-05 -8.2034766 0 Loop time of 7.94479 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20341162492 -8.20347655968 -8.20347655968 Force two-norm initial, final = 0.0382549 8.73534e-07 Force max component initial, final = 0.0253675 5.84561e-07 Final line search alpha, max atom move = 1 5.84561e-07 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5689 | 7.5689 | 7.5689 | 0.0 | 95.27 Neigh | 0.023068 | 0.023068 | 0.023068 | 0.0 | 0.29 Comm | 0.079748 | 0.079748 | 0.079748 | 0.0 | 1.00 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.01 Other | | 0.2717 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1468534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468534 -8.2034979 -8.2034979 0.052959544 7.7803464 -7.3834239 -0.23804386 -8.2034979 0 1468600 -8.2035025 -8.2035025 0.0016687201 0.0018145188 0.0015927588 0.0015988826 -8.2035025 0 1468672 -8.2035025 -8.2035025 0.00021814526 7.2050704e-05 0.0002984413 0.00028394376 -8.2035025 0 Loop time of 2.17735 on 1 procs for 138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20349791148 -8.20350254131 -8.20350254131 Force two-norm initial, final = 0.0287924 1.23642e-06 Force max component initial, final = 0.0208796 8.01086e-07 Final line search alpha, max atom move = 1 8.01086e-07 Iterations, force evaluations = 138 275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0182 | 2.0182 | 2.0182 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082551 | 0.082551 | 0.082551 | 0.0 | 3.79 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Other | | 0.07629 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1468672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468672 -8.2010455 -8.2010455 4.5552688 7.8105488 -6.435061 12.290319 -8.2010455 0 1468700 -8.201137 -8.201137 0.42443439 -0.21909294 0.21630168 1.2760944 -8.201137 0 1468800 -8.20114 -8.20114 0.16876651 0.41763011 0.29705057 -0.20838115 -8.20114 0 1468900 -8.201141 -8.201141 -0.0048539302 0.046676234 -0.15677931 0.095541281 -8.201141 0 1469000 -8.2011416 -8.2011416 -0.078646653 -0.15060298 -0.015846176 -0.069490801 -8.2011416 0 1469100 -8.2011422 -8.2011422 -0.0023487542 0.0014006405 0.012287614 -0.020734516 -8.2011422 0 1469200 -8.2011422 -8.2011422 -0.0030450019 -0.0019448278 -0.0014297453 -0.0057604324 -8.2011422 0 1469300 -8.2011422 -8.2011422 -0.0021393312 -0.0018741923 -0.0026212112 -0.0019225901 -8.2011422 0 1469400 -8.2011422 -8.2011422 6.0112368e-05 0.00033126279 0.00026548079 -0.00041640648 -8.2011422 0 1469500 -8.2011422 -8.2011422 -0.00029223714 -5.4039105e-05 -6.9873184e-05 -0.00075279914 -8.2011422 0 1469558 -8.2011422 -8.2011422 -0.00019653598 -0.00017826844 -0.00015197751 -0.000259362 -8.2011422 0 Loop time of 14.0921 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20104552854 -8.20114217099 -8.20114217099 Force two-norm initial, final = 0.0433805 9.48916e-07 Force max component initial, final = 0.0329828 6.96e-07 Final line search alpha, max atom move = 1 6.96e-07 Iterations, force evaluations = 886 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.378 | 13.378 | 13.378 | 0.0 | 94.93 Neigh | 0.023107 | 0.023107 | 0.023107 | 0.0 | 0.16 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 1.19 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.15 Modify | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 0.01 Other | | 0.4999 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1469558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469558 -8.1961263 -8.1961263 9.2670755 7.09213 -4.896338 25.605435 -8.1961263 0 1469600 -8.1964851 -8.1964851 -1.1646347 -2.0188244 -1.6487182 0.17363836 -8.1964851 0 1469700 -8.1965099 -8.1965099 -0.28214059 -0.39490185 -0.44082258 -0.010697338 -8.1965099 0 1469800 -8.1965102 -8.1965102 0.080072219 0.12359365 0.12509638 -0.0084733654 -8.1965102 0 1469900 -8.1965103 -8.1965103 -0.019219469 -0.026154916 -0.026314103 -0.0051893871 -8.1965103 0 1470000 -8.1965103 -8.1965103 -0.0006768077 0.0016952994 -0.00015594 -0.0035697825 -8.1965103 0 1470100 -8.1965103 -8.1965103 -0.0049139808 -0.0053712318 -0.00059795512 -0.0087727554 -8.1965103 0 1470200 -8.1965103 -8.1965103 -0.0030904959 -0.0046455708 -0.0033873959 -0.001238521 -8.1965103 0 1470300 -8.1965103 -8.1965103 -0.0011450229 -0.0017175678 -0.0026372465 0.00091974555 -8.1965103 0 1470400 -8.1965103 -8.1965103 -0.00041149456 -0.0014795147 -0.00074230561 0.00098733669 -8.1965103 0 1470500 -8.1965103 -8.1965103 -9.1168708e-05 -0.00013102951 -0.0012122327 0.0010697561 -8.1965103 0 1470600 -8.1965103 -8.1965103 7.2330415e-05 -0.00034920589 4.6845612e-05 0.00051935152 -8.1965103 0 1470601 -8.1965103 -8.1965103 0.00034249685 0.00045208944 0.00034844884 0.00022695227 -8.1965103 0 Loop time of 16.6557 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19612625216 -8.19651029391 -8.19651029391 Force two-norm initial, final = 0.0741703 1.7008e-06 Force max component initial, final = 0.0687275 1.21383e-06 Final line search alpha, max atom move = 1 1.21383e-06 Iterations, force evaluations = 1043 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.498 | 15.498 | 15.498 | 0.0 | 93.05 Neigh | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.67 Comm | 0.27703 | 0.27703 | 0.27703 | 0.0 | 1.66 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.002351 | 0.002351 | 0.002351 | 0.0 | 0.01 Other | | 0.7671 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470601 -8.1895639 -8.1895639 12.903975 5.6050594 -3.2443624 36.351227 -8.1895639 0 1470700 -8.1902892 -8.1902892 -0.10070121 -0.13707323 -0.0843811 -0.080649313 -8.1902892 0 1470800 -8.190292 -8.190292 -0.05191917 -0.031983662 -0.053001126 -0.070772721 -8.190292 0 1470900 -8.1902922 -8.1902922 0.0055227913 -0.0013156868 -0.0042226608 0.022106722 -8.1902922 0 1471000 -8.1902922 -8.1902922 -0.0079992364 -0.007782434 -0.0072114765 -0.0090037987 -8.1902922 0 1471100 -8.1902922 -8.1902922 0.00047615337 -0.0010299891 -0.0020024528 0.004460902 -8.1902922 0 1471157 -8.1902922 -8.1902922 -0.00055604867 -0.00070277165 -1.0782709e-05 -0.00095459165 -8.1902922 0 Loop time of 8.93669 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 = -8.18956394033 -8.19029219087 -8.19029219087 Force two-norm initial, final = 0.101526 3.3144e-06 Force max component initial, final = 0.0976037 2.56282e-06 Final line search alpha, max atom move = 1 2.56282e-06 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3905 | 8.3905 | 8.3905 | 0.0 | 93.89 Neigh | 0.096493 | 0.096493 | 0.096493 | 0.0 | 1.08 Comm | 0.079371 | 0.079371 | 0.079371 | 0.0 | 0.89 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.24 Other | | 0.3485 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1471157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471157 -8.182399 -8.182399 14.808087 3.7330047 -1.8612483 42.552505 -8.182399 0 1471200 -8.1832962 -8.1832962 0.29549228 -1.24751 0.20655357 1.9274333 -8.1832962 0 1471300 -8.1833439 -8.1833439 0.16817956 -0.099387109 0.50261384 0.10131193 -8.1833439 0 1471400 -8.1833469 -8.1833469 0.030472494 0.32889363 -0.012141382 -0.22533477 -8.1833469 0 1471500 -8.1833494 -8.1833494 -0.16306607 -0.39575084 0.040499682 -0.13394704 -8.1833494 0 1471600 -8.1833528 -8.1833528 -0.019289138 -0.10554477 0.054404597 -0.0067272416 -8.1833528 0 1471700 -8.1833529 -8.1833529 -0.008401176 0.0097972228 -0.015221161 -0.01977959 -8.1833529 0 1471800 -8.1833529 -8.1833529 -0.0010200159 -0.0021072541 -0.0009403909 -1.2402775e-05 -8.1833529 0 1471886 -8.1833529 -8.1833529 1.5864857e-07 2.2984265e-06 -2.3250394e-06 5.0255861e-07 -8.1833529 0 Loop time of 11.7054 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18239898024 -8.18335285344 -8.18335285344 Force two-norm initial, final = 0.117596 1.47557e-07 Force max component initial, final = 0.11431 3.18644e-08 Final line search alpha, max atom move = 0.5 1.59322e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 92.52 Neigh | 0.17797 | 0.17797 | 0.17797 | 0.0 | 1.52 Comm | 0.1435 | 0.1435 | 0.1435 | 0.0 | 1.23 Output | 0.020566 | 0.020566 | 0.020566 | 0.0 | 0.18 Modify | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.19 Other | | 0.511 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 34 Dangerous builds = 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 : 1471886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471886 -8.1753972 -8.1753972 15.104862 1.9228871 -0.88652908 44.278227 -8.1753972 0 1471900 -8.1762124 -8.1762124 1.9513674 5.3038306 0.20731049 0.34296099 -8.1762124 0 1472000 -8.1763984 -8.1763984 0.048528593 0.41004044 -0.26235664 -0.0020980185 -8.1763984 0 1472100 -8.1764019 -8.1764019 0.099486419 0.064900049 0.087458559 0.14610065 -8.1764019 0 1472200 -8.176402 -8.176402 -0.016022428 -0.015440996 -0.019435086 -0.013191204 -8.176402 0 1472300 -8.176402 -8.176402 -0.00048390136 0.0044551023 -0.0050982158 -0.00080859059 -8.176402 0 1472400 -8.176402 -8.176402 -0.00047238711 -0.00075192244 2.7835655e-05 -0.00069307455 -8.176402 0 1472500 -8.176402 -8.176402 -6.9107674e-05 3.7471521e-06 -0.00014174815 -6.9322024e-05 -8.176402 0 1472560 -8.176402 -8.176402 -2.9449706e-05 -9.9705091e-05 4.5017461e-05 -3.3661486e-05 -8.176402 0 Loop time of 10.8161 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 = -8.17539719796 -8.17640204547 -8.17640204547 Force two-norm initial, final = 0.121915 3.17261e-07 Force max component initial, final = 0.119014 2.68192e-07 Final line search alpha, max atom move = 1 2.68192e-07 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8155 | 9.8155 | 9.8155 | 0.0 | 90.75 Neigh | 0.053906 | 0.053906 | 0.053906 | 0.0 | 0.50 Comm | 0.2219 | 0.2219 | 0.2219 | 0.0 | 2.05 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.058516 | 0.058516 | 0.058516 | 0.0 | 0.54 Other | | 0.666 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1472560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472560 -8.1689694 -8.1689694 14.252235 0.35504358 -0.27875085 42.680411 -8.1689694 0 1472600 -8.1698404 -8.1698404 -2.4659339 -4.6269119 0.77941481 -3.5503047 -8.1698404 0 1472700 -8.1698918 -8.1698918 0.046055112 0.085584023 0.0042430029 0.048338309 -8.1698918 0 1472800 -8.169892 -8.169892 0.058865017 0.050577463 0.013672054 0.11234553 -8.169892 0 1472900 -8.1698921 -8.1698921 -0.034487829 -0.034805677 -0.013457141 -0.05520067 -8.1698921 0 1473000 -8.1698921 -8.1698921 0.013444695 0.021743383 0.0065723952 0.012018306 -8.1698921 0 1473100 -8.1698921 -8.1698921 0.0009709313 0.0044346787 0.0057335755 -0.0072554604 -8.1698921 0 1473200 -8.1698921 -8.1698921 -0.0019916001 -0.0020220634 -0.00075744734 -0.0031952895 -8.1698921 0 1473300 -8.1698921 -8.1698921 7.0461932e-05 0.00027913471 -1.8534843e-05 -4.9214069e-05 -8.1698921 0 1473367 -8.1698921 -8.1698921 -4.7561456e-05 -4.1550569e-05 -4.8223841e-05 -5.2909959e-05 -8.1698921 0 Loop time of 12.9282 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16896944347 -8.16989213193 -8.16989213193 Force two-norm initial, final = 0.117379 4.02478e-07 Force max component initial, final = 0.11479 1.42297e-07 Final line search alpha, max atom move = 1 1.42297e-07 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.1 | 12.1 | 12.1 | 0.0 | 93.59 Neigh | 0.13415 | 0.13415 | 0.13415 | 0.0 | 1.04 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 1.28 Output | 0.01658 | 0.01658 | 0.01658 | 0.0 | 0.13 Modify | 0.022252 | 0.022252 | 0.022252 | 0.0 | 0.17 Other | | 0.4893 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 30 Dangerous builds = 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 : 1473367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473367 -8.163283 -8.163283 12.869224 -0.62681804 0.065061699 39.169428 -8.163283 0 1473400 -8.1640109 -8.1640109 4.9048284 2.2755493 4.5750883 7.8638476 -8.1640109 0 1473500 -8.1640572 -8.1640572 0.11843236 -0.015011485 0.25391117 0.1163974 -8.1640572 0 1473600 -8.1640587 -8.1640587 0.0042880869 0.012357724 -0.0069240617 0.0074305978 -8.1640587 0 1473700 -8.1640588 -8.1640588 -0.0080800155 -0.0036672772 -0.0098738318 -0.010698937 -8.1640588 0 1473800 -8.1640588 -8.1640588 -0.00053640122 0.00011921642 -0.0011034235 -0.00062499659 -8.1640588 0 1473871 -8.1640588 -8.1640588 -0.00036345901 0.00025324 -0.00078697521 -0.00055664182 -8.1640588 0 Loop time of 8.06738 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 = -8.16328295477 -8.16405878786 -8.16405878786 Force two-norm initial, final = 0.107721 2.7392e-06 Force max component initial, final = 0.105412 2.11899e-06 Final line search alpha, max atom move = 1 2.11899e-06 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5419 | 7.5419 | 7.5419 | 0.0 | 93.49 Neigh | 0.11383 | 0.11383 | 0.11383 | 0.0 | 1.41 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 1.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.2724 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1473871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473871 -8.1583805 -8.1583805 11.259785 -1.1697862 0.23896406 34.710176 -8.1583805 0 1473900 -8.1589291 -8.1589291 0.21444423 -0.25218811 0.2651648 0.63035602 -8.1589291 0 1474000 -8.1589917 -8.1589917 -0.072236245 -0.10255785 -0.16221747 0.048066591 -8.1589917 0 1474100 -8.1589924 -8.1589924 -0.025186368 0.047138182 -0.073393385 -0.049303902 -8.1589924 0 1474200 -8.1589926 -8.1589926 -0.050289298 -0.047343691 0.076885924 -0.18041013 -8.1589926 0 1474300 -8.1589927 -8.1589927 0.0029896871 0.0034012598 -0.0016530956 0.0072208971 -8.1589927 0 1474400 -8.1589927 -8.1589927 0.00025275077 0.00029800725 0.0004258165 3.4428553e-05 -8.1589927 0 1474500 -8.1589927 -8.1589927 7.1539031e-05 0.00031029769 4.6025406e-05 -0.00014170601 -8.1589927 0 1474575 -8.1589927 -8.1589927 5.8935823e-06 2.7358092e-05 -1.4206137e-05 4.5287922e-06 -8.1589927 0 Loop time of 11.1895 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15838046387 -8.15899271625 -8.15899271625 Force two-norm initial, final = 0.0954929 1.20011e-07 Force max component initial, final = 0.0934658 7.37129e-08 Final line search alpha, max atom move = 0.5 3.68564e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9605 | 9.9605 | 9.9605 | 0.0 | 89.02 Neigh | 0.1306 | 0.1306 | 0.1306 | 0.0 | 1.17 Comm | 0.16166 | 0.16166 | 0.16166 | 0.0 | 1.44 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.01 Other | | 0.9349 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 1474575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474575 -8.1542477 -8.1542477 9.5889259 -1.4003592 0.3127811 29.854356 -8.1542477 0 1474600 -8.1546544 -8.1546544 4.1493532 5.8612206 1.1741834 5.4126555 -8.1546544 0 1474700 -8.154705 -8.154705 -0.1971737 -0.18236798 -0.0078617981 -0.40129132 -8.154705 0 1474800 -8.1547051 -8.1547051 0.020046832 0.023621314 0.01785604 0.018663141 -8.1547051 0 1474900 -8.1547051 -8.1547051 -0.003944813 -0.0040283827 -0.0078199996 1.3943179e-05 -8.1547051 0 1475000 -8.1547051 -8.1547051 1.1729373e-05 1.6858158e-05 1.4753397e-05 3.5765632e-06 -8.1547051 0 1475064 -8.1547051 -8.1547051 -3.6224831e-05 2.1279969e-05 -4.7983954e-05 -8.1970506e-05 -8.1547051 0 Loop time of 7.6648 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 = -8.1542476944 -8.15470512784 -8.15470512784 Force two-norm initial, final = 0.0821747 2.77997e-07 Force max component initial, final = 0.0804332 2.20844e-07 Final line search alpha, max atom move = 1 2.20844e-07 Iterations, force evaluations = 489 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.736 | 6.736 | 6.736 | 0.0 | 87.88 Neigh | 0.070558 | 0.070558 | 0.070558 | 0.0 | 0.92 Comm | 0.24749 | 0.24749 | 0.24749 | 0.0 | 3.23 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.28 Other | | 0.5891 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 1475064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475064 -8.1508455 -8.1508455 7.9548595 -1.402776 0.32771152 24.939643 -8.1508455 0 1475100 -8.1511432 -8.1511432 1.3218765 0.98148332 3.4643093 -0.48016313 -8.1511432 0 1475200 -8.1511656 -8.1511656 0.10104448 0.021005903 0.4326832 -0.15055568 -8.1511656 0 1475300 -8.1511673 -8.1511673 0.047793519 -0.22368958 0.31698803 0.050082115 -8.1511673 0 1475400 -8.1511682 -8.1511682 -0.087256316 -0.19109852 0.040083869 -0.1107543 -8.1511682 0 1475500 -8.1511688 -8.1511688 -0.0013481629 0.0010841815 0.0054844243 -0.010613094 -8.1511688 0 1475600 -8.1511689 -8.1511689 0.004564641 0.0054641136 0.0081002582 0.00012955115 -8.1511689 0 1475700 -8.1511689 -8.1511689 -0.005952791 -0.0082038945 -0.0053157411 -0.0043387374 -8.1511689 0 1475800 -8.1511689 -8.1511689 -0.00011047063 0.00067942185 -0.00014969159 -0.00086114216 -8.1511689 0 1475856 -8.1511689 -8.1511689 -3.9564663e-05 -1.2486222e-05 -0.00020056186 9.4354089e-05 -8.1511689 0 Loop time of 12.5389 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 = -8.15084545419 -8.15116886356 -8.15116886356 Force two-norm initial, final = 0.068679 6.00751e-07 Force max component initial, final = 0.0672239 5.40805e-07 Final line search alpha, max atom move = 1 5.40805e-07 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.508 | 11.508 | 11.508 | 0.0 | 91.78 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 0.23 Comm | 0.28314 | 0.28314 | 0.28314 | 0.0 | 2.26 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.042502 | 0.042502 | 0.042502 | 0.0 | 0.34 Other | | 0.6764 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1475856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475856 -8.1481281 -8.1481281 6.4008356 -1.2473513 0.31085842 20.139 -8.1481281 0 1475900 -8.1483341 -8.1483341 0.085312258 0.097900513 0.07336046 0.084675799 -8.1483341 0 1476000 -8.1483421 -8.1483421 0.0076284563 -0.036185803 0.042626417 0.016444754 -8.1483421 0 1476100 -8.1483421 -8.1483421 -0.052375246 0.022920926 -0.062446894 -0.11759977 -8.1483421 0 1476200 -8.1483421 -8.1483421 0.0029645573 0.0034284786 0.0010690712 0.0043961223 -8.1483421 0 1476300 -8.1483421 -8.1483421 0.0002250814 0.00017156355 3.1500915e-05 0.00047217973 -8.1483421 0 1476400 -8.1483421 -8.1483421 -2.0506669e-05 -2.8576564e-05 -2.0738548e-05 -1.2204897e-05 -8.1483421 0 1476500 -8.1483421 -8.1483421 6.3564949e-07 9.146051e-07 8.9148249e-07 1.0086087e-07 -8.1483421 0 1476600 -8.1483421 -8.1483421 6.0226218e-09 4.7335982e-09 7.8386013e-09 5.495666e-09 -8.1483421 0 1476656 -8.1483421 -8.1483421 -3.7375788e-09 -6.2209781e-09 -1.2127742e-09 -3.778984e-09 -8.1483421 0 Loop time of 12.7272 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 = -8.14812813619 -8.14834214213 -8.14834214213 Force two-norm initial, final = 0.0554772 2.04108e-11 Force max component initial, final = 0.0543062 1.67814e-11 Final line search alpha, max atom move = 1 1.67814e-11 Iterations, force evaluations = 800 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 94.45 Neigh | 0.049033 | 0.049033 | 0.049033 | 0.0 | 0.39 Comm | 0.17348 | 0.17348 | 0.17348 | 0.0 | 1.36 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.01 Other | | 0.482 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1476656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476656 -8.14605 -8.14605 4.8675481 -1.063261 0.26331088 15.402595 -8.14605 0 1476700 -8.1461689 -8.1461689 0.4964105 0.22262739 0.95786309 0.30874103 -8.1461689 0 1476800 -8.1461725 -8.1461725 0.14708568 -0.13279161 0.37029495 0.20375371 -8.1461725 0 1476900 -8.1461742 -8.1461742 -0.14783892 -0.26971271 0.053416419 -0.22722048 -8.1461742 0 1477000 -8.1461756 -8.1461756 0.078808108 0.22172293 0.14747516 -0.13277377 -8.1461756 0 1477100 -8.1461779 -8.1461779 0.0072518638 0.012233029 0.0071069155 0.0024156467 -8.1461779 0 1477200 -8.1461779 -8.1461779 8.4945281e-05 -6.5972694e-05 0.00067911562 -0.00035830709 -8.1461779 0 1477230 -8.1461779 -8.1461779 3.0164939e-05 0.00032568899 -3.1366387e-05 -0.00020382778 -8.1461779 0 Loop time of 9.13926 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14605002099 -8.14617788734 -8.14617788734 Force two-norm initial, final = 0.0424569 1.38731e-06 Force max component initial, final = 0.0415483 8.78789e-07 Final line search alpha, max atom move = 1 8.78789e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.58 | 8.58 | 8.58 | 0.0 | 93.88 Neigh | 0.046234 | 0.046234 | 0.046234 | 0.0 | 0.51 Comm | 0.083562 | 0.083562 | 0.083562 | 0.0 | 0.91 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.4279 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 1477230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477230 -8.1445702 -8.1445702 3.4146896 -0.87221865 0.19642051 10.919867 -8.1445702 0 1477300 -8.1446349 -8.1446349 0.30497785 0.15588623 0.34289214 0.41615516 -8.1446349 0 1477400 -8.1446356 -8.1446356 -0.084055982 -0.10089269 -0.024182653 -0.1270926 -8.1446356 0 1477500 -8.1446357 -8.1446357 0.0014334154 0.063644297 -0.057088479 -0.0022555715 -8.1446357 0 1477600 -8.1446357 -8.1446357 0.0026866252 -0.0027931964 0.033718052 -0.02286498 -8.1446357 0 1477700 -8.1446357 -8.1446357 0.0042745756 0.0064105726 -0.0014528742 0.0078660283 -8.1446357 0 1477800 -8.1446357 -8.1446357 -0.0019464028 -0.0016519761 -0.0021954457 -0.0019917866 -8.1446357 0 1477900 -8.1446357 -8.1446357 0.00075190834 0.00033906573 0.0020029168 -8.625752e-05 -8.1446357 0 1478000 -8.1446357 -8.1446357 -0.00042819273 -0.0012415477 0.00020977768 -0.0002528082 -8.1446357 0 1478100 -8.1446357 -8.1446357 3.050029e-05 0.00019915459 -0.00021980575 0.00011215203 -8.1446357 0 1478168 -8.1446357 -8.1446357 0.00013558216 0.00018178042 6.5272014e-05 0.00015969405 -8.1446357 0 Loop time of 14.8286 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14457016592 -8.14463571475 -8.14463571475 Force two-norm initial, final = 0.0301275 6.81375e-07 Force max component initial, final = 0.029464 4.9058e-07 Final line search alpha, max atom move = 1 4.9058e-07 Iterations, force evaluations = 938 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 94.94 Neigh | 0.046165 | 0.046165 | 0.046165 | 0.0 | 0.31 Comm | 0.22647 | 0.22647 | 0.22647 | 0.0 | 1.53 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.12 Other | | 0.459 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 1478168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478168 -8.1436597 -8.1436597 2.079795 -0.56354792 0.14806191 6.654871 -8.1436597 0 1478200 -8.1436831 -8.1436831 0.047563719 0.063011406 0.036701676 0.042978076 -8.1436831 0 1478300 -8.1436845 -8.1436845 0.057431123 0.0039031579 0.10128204 0.067108175 -8.1436845 0 1478400 -8.1436846 -8.1436846 0.036652511 -0.003429587 0.03602679 0.077360329 -8.1436846 0 1478500 -8.1436846 -8.1436846 0.0031246711 0.004783673 0.0052869794 -0.00069663919 -8.1436846 0 1478600 -8.1436846 -8.1436846 0.00023442915 -0.00028387068 2.6549191e-05 0.00096060893 -8.1436846 0 1478700 -8.1436846 -8.1436846 -0.00044722144 -0.00040176244 0.00030440471 -0.0012443066 -8.1436846 0 1478770 -8.1436846 -8.1436846 4.0406901e-05 -6.4500834e-05 9.6006946e-05 8.9714589e-05 -8.1436846 0 Loop time of 9.53767 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14365968903 -8.14368463324 -8.14368463324 Force two-norm initial, final = 0.0183728 3.96086e-07 Force max component initial, final = 0.0179596 2.59124e-07 Final line search alpha, max atom move = 1 2.59124e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2059 | 9.2059 | 9.2059 | 0.0 | 96.52 Neigh | 0.0039871 | 0.0039871 | 0.0039871 | 0.0 | 0.04 Comm | 0.083499 | 0.083499 | 0.083499 | 0.0 | 0.88 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.23 Other | | 0.2223 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1478770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478770 -8.1433027 -8.1433027 0.82895657 -0.22446319 0.0930436 2.6182893 -8.1433027 0 1478800 -8.1433061 -8.1433061 -0.095086267 0.054857159 -0.1967665 -0.14334946 -8.1433061 0 1478900 -8.1433065 -8.1433065 -0.053870198 -0.0010700904 -0.050563329 -0.10997718 -8.1433065 0 1479000 -8.1433066 -8.1433066 -0.0030346994 -0.033262635 0.059472281 -0.035313744 -8.1433066 0 1479100 -8.1433067 -8.1433067 0.00093001717 -0.0045880421 0.0097956076 -0.002417514 -8.1433067 0 1479200 -8.1433067 -8.1433067 -0.00024975371 -0.00042311005 -0.00077283261 0.00044668153 -8.1433067 0 1479300 -8.1433067 -8.1433067 0.00010392665 0.00010499035 -0.00018058278 0.00038737237 -8.1433067 0 1479400 -8.1433067 -8.1433067 0.0002406702 0.00020370909 0.0002151586 0.00030314293 -8.1433067 0 1479500 -8.1433067 -8.1433067 3.6191707e-05 4.5402242e-05 3.9395007e-05 2.3777873e-05 -8.1433067 0 1479600 -8.1433067 -8.1433067 8.7869967e-06 2.0238669e-05 9.6270888e-06 -3.5047672e-06 -8.1433067 0 1479673 -8.1433067 -8.1433067 1.5023018e-07 3.2904279e-07 1.603754e-06 -1.4821063e-06 -8.1433067 0 Loop time of 14.1817 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1433027296 -8.14330666246 -8.14330666246 Force two-norm initial, final = 0.0072319 6.5617e-09 Force max component initial, final = 0.00706687 4.32878e-09 Final line search alpha, max atom move = 1 4.32878e-09 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.499 | 13.499 | 13.499 | 0.0 | 95.19 Neigh | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Comm | 0.16757 | 0.16757 | 0.16757 | 0.0 | 1.18 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 0.01 Other | | 0.5114 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1479673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479673 -8.1434967 -8.1434967 -0.41566668 0.049055734 0.012767938 -1.3088237 -8.1434967 0 1479700 -8.1434976 -8.1434976 0.020912983 0.0822586 -0.011275789 -0.0082438618 -8.1434976 0 1479800 -8.1434977 -8.1434977 -0.0030929954 0.00043204191 -0.00023520593 -0.0094758223 -8.1434977 0 1479900 -8.1434977 -8.1434977 6.9045394e-06 -1.6309509e-05 1.4390364e-05 2.2632763e-05 -8.1434977 0 1480000 -8.1434977 -8.1434977 -8.9009994e-07 7.9417164e-07 -1.5076395e-06 -1.956832e-06 -8.1434977 0 1480028 -8.1434977 -8.1434977 -1.5791198e-09 1.3742481e-10 -6.7020623e-09 1.827278e-09 -8.1434977 0 Loop time of 5.57993 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 = -8.14349667536 -8.14349767754 -8.14349767754 Force two-norm initial, final = 0.00360295 1.1556e-09 Force max component initial, final = 0.00353274 2.74167e-10 Final line search alpha, max atom move = 0.5 1.37084e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0942 | 5.0942 | 5.0942 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22942 | 0.22942 | 0.22942 | 0.0 | 4.11 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.01 Other | | 0.2554 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1480028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480028 -8.1442438 -8.1442438 -1.6115132 0.34143623 -0.050918993 -5.1250568 -8.1442438 0 1480100 -8.1442594 -8.1442594 -0.0025018618 -0.014849792 0.00067705751 0.0066671487 -8.1442594 0 1480200 -8.1442594 -8.1442594 0.0055532361 0.013571058 0.00335798 -0.00026932983 -8.1442594 0 1480300 -8.1442594 -8.1442594 -0.00053133429 0.0035742794 -0.0015454277 -0.0036228546 -8.1442594 0 1480393 -8.1442594 -8.1442594 7.1581916e-06 6.5106617e-06 5.1049862e-06 9.8589269e-06 -8.1442594 0 Loop time of 5.72355 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14424375504 -8.14425940412 -8.14425940412 Force two-norm initial, final = 0.0141286 1.30011e-07 Force max component initial, final = 0.0138331 2.93568e-08 Final line search alpha, max atom move = 0.5 1.46784e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.072 | 5.072 | 5.072 | 0.0 | 88.62 Neigh | 0.017686 | 0.017686 | 0.017686 | 0.0 | 0.31 Comm | 0.082791 | 0.082791 | 0.082791 | 0.0 | 1.45 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.01 Other | | 0.5501 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 1480393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480393 -8.1455581 -8.1455581 -2.7830342 0.64296996 -0.10111044 -8.8909622 -8.1455581 0 1480400 -8.1455897 -8.1455897 0.057792438 -0.095315045 -0.31799444 0.58668679 -8.1455897 0 1480500 -8.1456038 -8.1456038 0.047396393 -0.17415236 -0.46385443 0.78019597 -8.1456038 0 1480600 -8.1456057 -8.1456057 0.13161101 0.1941165 0.11953186 0.081184669 -8.1456057 0 1480700 -8.1456059 -8.1456059 -0.011687532 0.016764516 -0.01209418 -0.039732931 -8.1456059 0 1480800 -8.145606 -8.145606 0.025754401 0.045466821 0.009094393 0.022701989 -8.145606 0 1480900 -8.145606 -8.145606 -0.00056002123 -0.0030355744 0.0012825318 7.2978875e-05 -8.145606 0 1481000 -8.145606 -8.145606 -0.0011683441 0.0022035867 -0.0048536399 -0.00085497904 -8.145606 0 1481100 -8.145606 -8.145606 0.00024135008 0.00023720029 0.00023713301 0.00024971693 -8.145606 0 1481121 -8.145606 -8.145606 9.3886784e-05 0.00011060489 0.0001701138 9.4165257e-07 -8.145606 0 Loop time of 11.4794 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14555810285 -8.14560597669 -8.14560597669 Force two-norm initial, final = 0.024517 8.88112e-07 Force max component initial, final = 0.0239953 4.59041e-07 Final line search alpha, max atom move = 1 4.59041e-07 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4622 | 9.4622 | 9.4622 | 0.0 | 82.43 Neigh | 0.040857 | 0.040857 | 0.040857 | 0.0 | 0.36 Comm | 0.3827 | 0.3827 | 0.3827 | 0.0 | 3.33 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.042424 | 0.042424 | 0.042424 | 0.0 | 0.37 Other | | 1.551 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1481121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481121 -8.1474662 -8.1474662 -4.0100215 0.8173442 -0.17541493 -12.671994 -8.1474662 0 1481200 -8.1475638 -8.1475638 0.032637981 -0.13216111 -0.15739709 0.38747215 -8.1475638 0 1481300 -8.1475648 -8.1475648 0.0037278558 0.0062939699 0.011542572 -0.006652975 -8.1475648 0 1481400 -8.1475649 -8.1475649 -0.0036355843 -0.006200011 -0.0042848321 -0.00042190988 -8.1475649 0 1481488 -8.1475649 -8.1475649 9.0945313e-05 9.658744e-05 8.869157e-05 8.7556929e-05 -8.1475649 0 Loop time of 5.79488 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14746619646 -8.14756486435 -8.14756486435 Force two-norm initial, final = 0.034921 7.23912e-07 Force max component initial, final = 0.034194 2.60564e-07 Final line search alpha, max atom move = 0.5 1.30282e-07 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4425 | 5.4425 | 5.4425 | 0.0 | 93.92 Neigh | 0.080027 | 0.080027 | 0.080027 | 0.0 | 1.38 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 2.00 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.01 Other | | 0.1553 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1481488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481488 -8.1500007 -8.1500007 -5.1861606 0.99750786 -0.21269169 -16.343298 -8.1500007 0 1481500 -8.1501344 -8.1501344 -0.33632256 -0.065699946 -0.50873277 -0.43453498 -8.1501344 0 1481600 -8.1501674 -8.1501674 -0.01787824 -0.27110128 0.058601023 0.15886553 -8.1501674 0 1481700 -8.1501682 -8.1501682 0.0159048 -0.0025315856 0.037176471 0.013069514 -8.1501682 0 1481800 -8.1501682 -8.1501682 -0.0092322368 -0.019034162 0.018817491 -0.02748004 -8.1501682 0 1481900 -8.1501682 -8.1501682 -0.0015539997 -0.00026784989 -0.0034963913 -0.00089775802 -8.1501682 0 1482000 -8.1501682 -8.1501682 1.0884647e-06 6.646714e-05 4.7691047e-05 -0.00011089279 -8.1501682 0 1482052 -8.1501682 -8.1501682 -6.8986191e-05 -2.8983533e-05 -0.00021659522 3.8620182e-05 -8.1501682 0 Loop time of 8.98045 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 = -8.15000072508 -8.15016823 -8.15016823 Force two-norm initial, final = 0.0450291 5.99719e-07 Force max component initial, final = 0.04409 5.84153e-07 Final line search alpha, max atom move = 1 5.84153e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1257 | 8.1257 | 8.1257 | 0.0 | 90.48 Neigh | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.29 Comm | 0.13565 | 0.13565 | 0.13565 | 0.0 | 1.51 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.017525 | 0.017525 | 0.017525 | 0.0 | 0.20 Other | | 0.6756 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1482052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482052 -8.1532016 -8.1532016 -6.3677337 1.1199311 -0.23754254 -19.98559 -8.1532016 0 1482100 -8.1534444 -8.1534444 0.19152712 0.10672992 -0.021391709 0.48924315 -8.1534444 0 1482200 -8.153452 -8.153452 0.15226393 0.84441989 -0.2614147 -0.12621341 -8.153452 0 1482300 -8.1534554 -8.1534554 0.10764199 -0.091310376 0.38522007 0.029016286 -8.1534554 0 1482400 -8.1534568 -8.1534568 0.06152456 0.049669361 -0.071073141 0.20597746 -8.1534568 0 1482500 -8.1534573 -8.1534573 -0.0016220572 -0.00069341113 -0.010704279 0.0065315181 -8.1534573 0 1482600 -8.1534573 -8.1534573 -0.0041408218 -0.0070435401 -0.0038317026 -0.0015472227 -8.1534573 0 1482700 -8.1534573 -8.1534573 -0.00014942041 -0.0013634311 6.1129742e-05 0.00085404014 -8.1534573 0 1482800 -8.1534573 -8.1534573 -0.00024020125 -0.00040833289 -0.00012135332 -0.00019091753 -8.1534573 0 1482900 -8.1534573 -8.1534573 2.4951334e-05 7.3588893e-06 3.8128402e-05 2.936671e-05 -8.1534573 0 1483000 -8.1534573 -8.1534573 -1.5640078e-05 -2.9705817e-05 1.5370475e-06 -1.8751465e-05 -8.1534573 0 1483093 -8.1534573 -8.1534573 -5.7938351e-07 -2.3635398e-06 5.5984615e-07 6.5543067e-08 -8.1534573 0 Loop time of 16.5236 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 = -8.15320156083 -8.15345730668 -8.15345730668 Force two-norm initial, final = 0.0550474 7.02165e-09 Force max component initial, final = 0.0538991 6.37158e-09 Final line search alpha, max atom move = 1 6.37158e-09 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.669 | 15.669 | 15.669 | 0.0 | 94.83 Neigh | 0.049442 | 0.049442 | 0.049442 | 0.0 | 0.30 Comm | 0.15685 | 0.15685 | 0.15685 | 0.0 | 0.95 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 0.01 Other | | 0.6457 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 13 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 : 1483093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483093 -8.157113 -8.157113 -7.6040755 1.102264 -0.2672822 -23.647208 -8.157113 0 1483100 -8.157351 -8.157351 -0.66874912 -0.98890557 -1.024975 0.0076331951 -8.157351 0 1483200 -8.15747 -8.15747 0.17420684 0.98706854 -0.31483375 -0.14961427 -8.15747 0 1483300 -8.1574766 -8.1574766 0.21790726 -0.24552928 0.39790409 0.50134697 -8.1574766 0 1483400 -8.1574772 -8.1574772 0.046668366 0.19064119 -0.056391568 0.0057554816 -8.1574772 0 1483500 -8.1574774 -8.1574774 -0.047466511 -0.064301755 -0.025639654 -0.052458124 -8.1574774 0 1483600 -8.1574774 -8.1574774 0.00050809865 -0.022643715 -0.0071860621 0.031354073 -8.1574774 0 1483700 -8.1574775 -8.1574775 0.021923016 0.024812102 0.020136605 0.02082034 -8.1574775 0 1483800 -8.1574775 -8.1574775 0.00085796548 0.0010021803 0.0010297307 0.0005419854 -8.1574775 0 1483900 -8.1574775 -8.1574775 -0.0010593039 -0.00055793887 -0.000638362 -0.0019816108 -8.1574775 0 1484000 -8.1574775 -8.1574775 0.00022831778 0.00033360314 0.00030797498 4.337522e-05 -8.1574775 0 1484100 -8.1574775 -8.1574775 -1.1044042e-06 -2.7446964e-06 -2.3684953e-06 1.799979e-06 -8.1574775 0 1484110 -8.1574775 -8.1574775 -4.2757932e-06 -2.3772087e-06 -9.3658556e-07 -9.5135854e-06 -8.1574775 0 Loop time of 16.1297 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15711300093 -8.15747746131 -8.15747746131 Force two-norm initial, final = 0.065095 2.7813e-08 Force max component initial, final = 0.0637496 2.56472e-08 Final line search alpha, max atom move = 1 2.56472e-08 Iterations, force evaluations = 1017 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.159 | 15.159 | 15.159 | 0.0 | 93.98 Neigh | 0.067029 | 0.067029 | 0.067029 | 0.0 | 0.42 Comm | 0.25846 | 0.25846 | 0.25846 | 0.0 | 1.60 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.14 Other | | 0.6227 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484110 -8.1617767 -8.1617767 -8.784092 0.96199804 -0.22537323 -27.088901 -8.1617767 0 1484200 -8.162255 -8.162255 -0.63485832 -1.012048 -0.69125185 -0.20127514 -8.162255 0 1484300 -8.1622621 -8.1622621 -0.078806748 -0.49512846 0.45135498 -0.19264677 -8.1622621 0 1484400 -8.162264 -8.162264 0.14484665 0.25729627 0.17743121 -0.00018754594 -8.162264 0 1484500 -8.1622647 -8.1622647 -0.066948578 -0.10311498 0.08512351 -0.18285427 -8.1622647 0 1484600 -8.1622648 -8.1622648 0.030564213 0.00963853 0.04315854 0.038895568 -8.1622648 0 1484700 -8.1622648 -8.1622648 -0.0022285712 -0.0018790978 -0.0066827008 0.0018760849 -8.1622648 0 1484800 -8.1622648 -8.1622648 -0.0033519746 0.0034092863 -0.0053932705 -0.0080719397 -8.1622648 0 1484867 -8.1622648 -8.1622648 0.00032777816 0.00029332528 0.00024289209 0.0004471171 -8.1622648 0 Loop time of 12.0858 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16177670997 -8.1622648382 -8.1622648382 Force two-norm initial, final = 0.0745356 1.7715e-06 Force max component initial, final = 0.0729949 1.20483e-06 Final line search alpha, max atom move = 1 1.20483e-06 Iterations, force evaluations = 757 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.248 | 11.248 | 11.248 | 0.0 | 93.07 Neigh | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.99 Comm | 0.24534 | 0.24534 | 0.24534 | 0.0 | 2.03 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 0.4713 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484867 -8.1672031 -8.1672031 -9.9089829 0.62277925 -0.11758441 -30.232144 -8.1672031 0 1484900 -8.1677825 -8.1677825 0.36446544 0.20434514 1.0191639 -0.13011276 -8.1677825 0 1485000 -8.16782 -8.16782 0.14489151 -0.10434035 0.40634436 0.13267052 -8.16782 0 1485100 -8.1678215 -8.1678215 -0.21365999 -0.18423125 -0.14404124 -0.31270749 -8.1678215 0 1485200 -8.1678226 -8.1678226 0.12243496 0.27231915 0.046801035 0.048184683 -8.1678226 0 1485300 -8.1678236 -8.1678236 0.001428166 0.028861658 0.015744206 -0.040321366 -8.1678236 0 1485400 -8.1678236 -8.1678236 0.0068748322 -0.00034844972 -0.021691219 0.042664165 -8.1678236 0 1485500 -8.1678236 -8.1678236 -0.0019818413 -0.0049693276 0.0029768567 -0.0039530529 -8.1678236 0 1485600 -8.1678236 -8.1678236 -0.00019281147 -0.0032025229 0.0034261938 -0.00080210529 -8.1678236 0 1485700 -8.1678236 -8.1678236 9.7786739e-05 0.00050975031 0.00016002253 -0.00037641262 -8.1678236 0 1485724 -8.1678236 -8.1678236 5.9321251e-05 4.4657118e-05 0.00011400646 1.9300174e-05 -8.1678236 0 Loop time of 13.6395 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 = -8.16720308412 -8.16782359575 -8.16782359575 Force two-norm initial, final = 0.0831515 3.41042e-07 Force max component initial, final = 0.0814229 3.06894e-07 Final line search alpha, max atom move = 1 3.06894e-07 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 94.19 Neigh | 0.13224 | 0.13224 | 0.13224 | 0.0 | 0.97 Comm | 0.23256 | 0.23256 | 0.23256 | 0.0 | 1.71 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.01 Other | | 0.4252 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 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 : 1485724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485724 -8.1733492 -8.1733492 -10.888509 0.028809862 0.099443597 -32.793779 -8.1733492 0 1485800 -8.1740819 -8.1740819 0.9356872 1.5704571 0.42838992 0.80821453 -8.1740819 0 1485900 -8.1740935 -8.1740935 0.32228803 0.32322054 0.49469131 0.14895224 -8.1740935 0 1486000 -8.1740941 -8.1740941 -0.0037300553 -0.089777121 0.0087004282 0.069886527 -8.1740941 0 1486100 -8.1740943 -8.1740943 0.0027590727 0.00048605695 0.0021047203 0.0056864407 -8.1740943 0 1486200 -8.1740943 -8.1740943 -0.018999017 -0.013311001 -0.034115017 -0.0095710314 -8.1740943 0 1486300 -8.1740943 -8.1740943 -0.0021524816 -0.0014868956 -0.0040182024 -0.00095234671 -8.1740943 0 1486400 -8.1740943 -8.1740943 -0.00020858422 -0.00034255286 -0.00047912491 0.00019592511 -8.1740943 0 1486500 -8.1740943 -8.1740943 -0.00074305912 -0.0017612436 0.00020195527 -0.00066988901 -8.1740943 0 1486600 -8.1740943 -8.1740943 -0.00076858183 0.0014057509 -0.0028206482 -0.00089084821 -8.1740943 0 1486700 -8.1740943 -8.1740943 -6.0120971e-05 -0.00051308668 0.00035796053 -2.5236765e-05 -8.1740943 0 1486779 -8.1740943 -8.1740943 -1.7001891e-06 -3.5362607e-05 2.8041197e-05 2.2208426e-06 -8.1740943 0 Loop time of 16.8125 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17334922706 -8.1740942721 -8.1740942721 Force two-norm initial, final = 0.0901846 1.84213e-07 Force max component initial, final = 0.088272 9.51193e-08 Final line search alpha, max atom move = 0.5 4.75596e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.547 | 15.547 | 15.547 | 0.0 | 92.48 Neigh | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.87 Comm | 0.27711 | 0.27711 | 0.27711 | 0.0 | 1.65 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.039093 | 0.039093 | 0.039093 | 0.0 | 0.23 Other | | 0.8018 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486779 -8.1800661 -8.1800661 -11.602977 -0.97955827 0.49304341 -34.322415 -8.1800661 0 1486800 -8.1808129 -8.1808129 -0.94418821 4.6091787 -7.7123198 0.27057652 -8.1808129 0 1486900 -8.1808963 -8.1808963 -0.05446313 -0.040863304 0.072915083 -0.19544117 -8.1808963 0 1487000 -8.1808973 -8.1808973 0.21985202 0.13926344 0.41065618 0.10963643 -8.1808973 0 1487100 -8.1808974 -8.1808974 0.028949794 0.062452803 0.031147158 -0.0067505804 -8.1808974 0 1487200 -8.1808974 -8.1808974 -0.0036908945 -0.0034784189 -0.0044353471 -0.0031589174 -8.1808974 0 1487300 -8.1808974 -8.1808974 0.00014265843 0.00020824298 9.2132061e-05 0.00012760024 -8.1808974 0 1487400 -8.1808974 -8.1808974 -4.2317833e-06 -6.569015e-06 -9.0268401e-08 -6.0360666e-06 -8.1808974 0 1487483 -8.1808974 -8.1808974 3.5332941e-08 2.6615495e-07 -1.4959541e-07 -1.0560721e-08 -8.1808974 0 Loop time of 11.2939 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18006608694 -8.18089744 -8.18089744 Force two-norm initial, final = 0.094445 9.9118e-10 Force max component initial, final = 0.0923308 7.15459e-10 Final line search alpha, max atom move = 0.5 3.57729e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.577 | 10.577 | 10.577 | 0.0 | 93.65 Neigh | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.90 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 1.12 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.4875 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487483 -8.1870271 -8.1870271 -11.721815 -2.2447094 1.1563452 -34.077081 -8.1870271 0 1487500 -8.1877263 -8.1877263 -0.25764238 -0.70369193 0.021895216 -0.091130438 -8.1877263 0 1487600 -8.1878563 -8.1878563 0.14293183 0.15484257 0.048411653 0.22554126 -8.1878563 0 1487700 -8.1878585 -8.1878585 -0.016436861 0.017704744 -0.17656447 0.10954914 -8.1878585 0 1487800 -8.1878586 -8.1878586 -0.0056365267 -0.03334292 0.027795389 -0.011362049 -8.1878586 0 1487900 -8.1878587 -8.1878587 -0.0034431586 -0.00086411981 -0.0069993149 -0.0024660412 -8.1878587 0 1488000 -8.1878587 -8.1878587 -0.00047159581 -0.001031533 -0.00028397549 -9.9278947e-05 -8.1878587 0 1488088 -8.1878587 -8.1878587 1.6161781e-06 -1.0098961e-06 5.9246115e-06 -6.6180982e-08 -8.1878587 0 Loop time of 9.69205 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18702706488 -8.18785870751 -8.18785870751 Force two-norm initial, final = 0.0939863 2.08579e-08 Force max component initial, final = 0.0916143 1.5919e-08 Final line search alpha, max atom move = 1 1.5919e-08 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.774 | 8.774 | 8.774 | 0.0 | 90.53 Neigh | 0.11796 | 0.11796 | 0.11796 | 0.0 | 1.22 Comm | 0.28105 | 0.28105 | 0.28105 | 0.0 | 2.90 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.01 Other | | 0.5175 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488088 -8.1936528 -8.1936528 -10.904638 -3.7551268 2.1915361 -31.150324 -8.1936528 0 1488100 -8.1942149 -8.1942149 -0.56427766 -1.6797024 -0.10996144 0.096830831 -8.1942149 0 1488200 -8.1943385 -8.1943385 0.65844582 -0.45005796 2.4489275 -0.023532039 -8.1943385 0 1488300 -8.1943508 -8.1943508 -0.12010392 -0.0014082706 -0.13929627 -0.21960721 -8.1943508 0 1488400 -8.1943521 -8.1943521 -0.035207654 -0.052102655 -0.012020074 -0.041500233 -8.1943521 0 1488500 -8.1943525 -8.1943525 0.017293456 0.026099025 0.012429658 0.013351686 -8.1943525 0 1488600 -8.1943525 -8.1943525 0.0017181592 -0.00011010476 0.0021581485 0.0031064339 -8.1943525 0 1488700 -8.1943525 -8.1943525 3.3438229e-05 6.9596331e-05 -4.2229228e-05 7.2947584e-05 -8.1943525 0 1488800 -8.1943525 -8.1943525 -1.620686e-06 1.9407318e-05 -2.2066539e-06 -2.2062722e-05 -8.1943525 0 1488804 -8.1943525 -8.1943525 3.4140673e-07 -1.0366004e-07 1.263673e-06 -1.3579279e-07 -8.1943525 0 Loop time of 11.4366 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19365282976 -8.19435251623 -8.19435251623 Force two-norm initial, final = 0.0865038 1.27846e-08 Force max component initial, final = 0.0836962 3.39345e-09 Final line search alpha, max atom move = 0.5 1.69673e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.511 | 10.511 | 10.511 | 0.0 | 91.90 Neigh | 0.11263 | 0.11263 | 0.11263 | 0.0 | 0.98 Comm | 0.29748 | 0.29748 | 0.29748 | 0.0 | 2.60 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.01 Other | | 0.5138 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488804 -8.199104 -8.199104 -8.8114825 -5.3482322 3.6469571 -24.733172 -8.199104 0 1488900 -8.1995423 -8.1995423 0.011065843 0.025171717 0.0082012837 -0.00017547087 -8.1995423 0 1489000 -8.1995428 -8.1995428 0.01599061 0.028410231 -0.0084628837 0.028024484 -8.1995428 0 1489100 -8.1995429 -8.1995429 0.018734769 0.058333857 -0.010972513 0.0088429635 -8.1995429 0 1489200 -8.199543 -8.199543 0.0059104397 0.0065251836 0.0059750899 0.0052310456 -8.199543 0 1489300 -8.199543 -8.199543 -0.00087252122 -9.4917096e-05 -0.00099098918 -0.0015316574 -8.199543 0 1489391 -8.199543 -8.199543 -6.1745686e-05 -9.5075898e-05 0.00010748007 -0.00019764123 -8.199543 0 Loop time of 9.33856 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19910400061 -8.19954298646 -8.19954298646 Force two-norm initial, final = 0.0702615 7.40261e-07 Force max component initial, final = 0.0664199 5.30812e-07 Final line search alpha, max atom move = 1 5.30812e-07 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8068 | 8.8068 | 8.8068 | 0.0 | 94.31 Neigh | 0.07097 | 0.07097 | 0.07097 | 0.0 | 0.76 Comm | 0.14076 | 0.14076 | 0.14076 | 0.0 | 1.51 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.01 Other | | 0.3186 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 15 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 : 1489391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489391 -8.2024889 -8.2024889 -5.3881954 -6.6837527 5.3919074 -14.872741 -8.2024889 0 1489400 -8.2025942 -8.2025942 -0.73732744 -0.56983918 -0.12232594 -1.5198172 -8.2025942 0 1489500 -8.2026455 -8.2026455 0.098203042 0.21914798 -0.0066046924 0.082065836 -8.2026455 0 1489600 -8.2026461 -8.2026461 0.057604491 0.038332748 0.035437677 0.099043047 -8.2026461 0 1489700 -8.2026463 -8.2026463 0.12039361 0.053835813 0.17087864 0.13646637 -8.2026463 0 1489800 -8.2026464 -8.2026464 -0.001375997 -0.0027710931 -0.00080949847 -0.00054739954 -8.2026464 0 1489900 -8.2026464 -8.2026464 -0.00059042532 -0.0014052938 -0.0011919497 0.00082596756 -8.2026464 0 1490000 -8.2026464 -8.2026464 -0.00012016448 -4.7533451e-05 -0.00022478049 -8.8179488e-05 -8.2026464 0 1490012 -8.2026464 -8.2026464 -4.3942905e-05 -9.2387205e-05 2.0091246e-06 -4.1450636e-05 -8.2026464 0 Loop time of 9.88731 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 = -8.20248885061 -8.202646383 -8.202646383 Force two-norm initial, final = 0.0469961 2.80236e-07 Force max component initial, final = 0.0399245 2.47977e-07 Final line search alpha, max atom move = 1 2.47977e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.314 | 9.314 | 9.314 | 0.0 | 94.20 Neigh | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.26 Comm | 0.17855 | 0.17855 | 0.17855 | 0.0 | 1.81 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.22 Other | | 0.3471 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1490012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490012 -8.2033357 -8.2033357 -1.3154026 -7.6126596 6.9876831 -3.3212312 -8.2033357 0 1490100 -8.2033474 -8.2033474 -0.010940306 -0.014508899 -0.074437322 0.056125303 -8.2033474 0 1490200 -8.2033474 -8.2033474 0.007908216 0.010265832 0.0090484607 0.0044103555 -8.2033474 0 1490300 -8.2033474 -8.2033474 -0.00044197997 -0.00056781534 6.9856222e-05 -0.00082798078 -8.2033474 0 1490382 -8.2033474 -8.2033474 1.3700657e-06 9.5990535e-06 -5.3750472e-05 4.8261616e-05 -8.2033474 0 Loop time of 5.85657 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20333570671 -8.20334737107 -8.20334737107 Force two-norm initial, final = 0.0292039 4.50365e-07 Force max component initial, final = 0.0204309 1.44217e-07 Final line search alpha, max atom move = 0.5 7.21085e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5889 | 5.5889 | 5.5889 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0667 | 0.0667 | 0.0667 | 0.0 | 1.14 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.01 Other | | 0.2 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1490382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490382 -8.2019369 -8.2019369 2.4246349 -7.781958 7.9524427 7.1034198 -8.2019369 0 1490400 -8.2019702 -8.2019702 -0.29981151 -0.81279296 -0.8846514 0.79800981 -8.2019702 0 1490500 -8.2019744 -8.2019744 -0.032630011 -0.031272355 0.0052008091 -0.071818486 -8.2019744 0 1490600 -8.2019744 -8.2019744 -0.016830432 -0.022616849 0.014498155 -0.042372601 -8.2019744 0 1490700 -8.2019744 -8.2019744 -0.006239295 -0.018771434 0.0029337518 -0.0028802031 -8.2019744 0 1490800 -8.2019744 -8.2019744 0.00046329992 0.00088072998 0.00037208517 0.00013708461 -8.2019744 0 1490900 -8.2019744 -8.2019744 -3.1826064e-05 -5.1953052e-05 -1.8834256e-05 -2.4690884e-05 -8.2019744 0 1491000 -8.2019744 -8.2019744 1.478361e-07 -4.0653068e-07 1.2449864e-06 -3.9494744e-07 -8.2019744 0 1491005 -8.2019744 -8.2019744 -1.9024348e-07 -2.1786073e-06 1.0926371e-06 5.1523979e-07 -8.2019744 0 Loop time of 9.91222 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20193692975 -8.20197441172 -8.20197441172 Force two-norm initial, final = 0.0356992 8.22927e-09 Force max component initial, final = 0.0213417 5.84865e-09 Final line search alpha, max atom move = 1 5.84865e-09 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1599 | 9.1599 | 9.1599 | 0.0 | 92.41 Neigh | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.18 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 1.26 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.01 Other | | 0.6079 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1491005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491005 -8.2043222 -8.2043222 -4.2942131 -0.75917136 -0.32263684 -11.800831 -8.2043222 0 1491100 -8.2044193 -8.2044193 0.038634176 0.068086665 0.12254461 -0.074728749 -8.2044193 0 1491200 -8.2044194 -8.2044194 0.013037785 0.0071372971 0.016876264 0.015099793 -8.2044194 0 1491300 -8.2044194 -8.2044194 0.00042430319 0.0019705856 0.00037220246 -0.0010698785 -8.2044194 0 1491400 -8.2044194 -8.2044194 -8.7668685e-05 -0.00030920512 -0.00050169766 0.00054789672 -8.2044194 0 1491500 -8.2044194 -8.2044194 -0.00016209954 -0.00012002138 -0.00024176823 -0.00012450901 -8.2044194 0 1491600 -8.2044194 -8.2044194 -9.4264502e-07 -1.402614e-05 -2.990696e-06 1.4188901e-05 -8.2044194 0 1491700 -8.2044194 -8.2044194 3.476434e-06 2.2980952e-06 1.2047756e-06 6.9264311e-06 -8.2044194 0 1491711 -8.2044194 -8.2044194 -1.6880102e-08 -2.210723e-08 -1.6362764e-08 -1.2170312e-08 -8.2044194 0 Loop time of 11.2362 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20432223086 -8.20441939645 -8.20441939645 Force two-norm initial, final = 0.0325707 4.34213e-09 Force max component initial, final = 0.0316724 8.79141e-10 Final line search alpha, max atom move = 0.5 4.39571e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 94.20 Neigh | 0.0065238 | 0.0065238 | 0.0065238 | 0.0 | 0.06 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 1.07 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.20 Other | | 0.5021 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1491711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491711 -8.2019808 -8.2019808 4.4163061 -7.748344 8.8197136 12.177549 -8.2019808 0 1491800 -8.2020789 -8.2020789 -0.0066276129 -0.054111464 -0.015042277 0.049270902 -8.2020789 0 1491900 -8.2020793 -8.2020793 -0.0099290599 -0.023316538 0.011933623 -0.018404264 -8.2020793 0 1492000 -8.2020793 -8.2020793 0.0052419169 -0.00040882834 0.025976241 -0.0098416622 -8.2020793 0 1492100 -8.2020793 -8.2020793 0.0018719076 0.0023842357 0.0021758936 0.0010555935 -8.2020793 0 1492200 -8.2020793 -8.2020793 -0.00028621059 -0.00023403466 -0.0001900938 -0.00043450333 -8.2020793 0 1492300 -8.2020793 -8.2020793 1.3161914e-06 -1.6842753e-06 -6.9892921e-07 6.3317787e-06 -8.2020793 0 1492400 -8.2020793 -8.2020793 1.0539062e-08 3.6209632e-08 2.430389e-08 -2.8896336e-08 -8.2020793 0 1492417 -8.2020793 -8.2020793 2.2500449e-11 3.4964188e-09 -3.0325046e-09 -3.9641291e-10 -8.2020793 0 Loop time of 11.2531 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20198077964 -8.20207932519 -8.20207932519 Force two-norm initial, final = 0.0460129 8.09971e-11 Force max component initial, final = 0.0326778 1.52818e-11 Final line search alpha, max atom move = 0.5 7.64091e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 94.62 Neigh | 0.005264 | 0.005264 | 0.005264 | 0.0 | 0.05 Comm | 0.12872 | 0.12872 | 0.12872 | 0.0 | 1.14 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.01 Other | | 0.47 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1492417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492417 -8.1988446 -8.1988446 6.0005136 -6.6310227 8.3201517 16.312412 -8.1988446 0 1492500 -8.1990097 -8.1990097 0.035465764 0.027043929 0.030794109 0.048559254 -8.1990097 0 1492600 -8.1990112 -8.1990112 0.034967842 0.092124096 0.075907523 -0.063128094 -8.1990112 0 1492700 -8.1990112 -8.1990112 0.0035091587 0.0015084664 0.00225256 0.0067664496 -8.1990112 0 1492763 -8.1990112 -8.1990112 -0.00035113124 -0.00033039582 -2.0434056e-05 -0.00070256385 -8.1990112 0 Loop time of 5.5682 on 1 procs for 346 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19884456067 -8.19901118789 -8.19901118789 Force two-norm initial, final = 0.0532223 2.78851e-06 Force max component initial, final = 0.0437808 1.88549e-06 Final line search alpha, max atom move = 1 1.88549e-06 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.155 | 5.155 | 5.155 | 0.0 | 92.58 Neigh | 0.044803 | 0.044803 | 0.044803 | 0.0 | 0.80 Comm | 0.034235 | 0.034235 | 0.034235 | 0.0 | 0.61 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.01 Other | | 0.3333 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1492763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492763 -8.1956686 -8.1956686 6.2220677 -5.4835365 7.1925086 16.957231 -8.1956686 0 1492800 -8.1958319 -8.1958319 -0.77597564 -1.1263638 -0.26000322 -0.94155995 -8.1958319 0 1492900 -8.1958446 -8.1958446 0.049334607 0.13731592 0.19365565 -0.18296775 -8.1958446 0 1493000 -8.1958452 -8.1958452 0.046562073 0.025382219 0.026102782 0.088201218 -8.1958452 0 1493100 -8.1958452 -8.1958452 -0.022132892 -0.032860318 -0.045875675 0.012337317 -8.1958452 0 1493200 -8.1958452 -8.1958452 0.0016810613 0.0012892412 0.001040185 0.0027137577 -8.1958452 0 1493300 -8.1958452 -8.1958452 0.00049092348 0.00053886569 0.00059027025 0.00034363452 -8.1958452 0 1493400 -8.1958452 -8.1958452 6.6003759e-06 1.6711149e-05 1.2357498e-05 -9.2675189e-06 -8.1958452 0 1493412 -8.1958452 -8.1958452 -2.7147074e-06 -2.7431527e-06 -2.5472413e-06 -2.8537281e-06 -8.1958452 0 Loop time of 10.3293 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 = -8.19566858749 -8.19584524181 -8.19584524181 Force two-norm initial, final = 0.0526262 1.45378e-08 Force max component initial, final = 0.0455217 7.66042e-09 Final line search alpha, max atom move = 1 7.66042e-09 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6146 | 9.6146 | 9.6146 | 0.0 | 93.08 Neigh | 0.068006 | 0.068006 | 0.068006 | 0.0 | 0.66 Comm | 0.22476 | 0.22476 | 0.22476 | 0.0 | 2.18 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.4202 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1493412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493412 -8.1928479 -8.1928479 5.6419363 -4.2917426 5.8314431 15.386108 -8.1928479 0 1493500 -8.1929907 -8.1929907 0.042896804 -0.13080027 -0.028540352 0.28803104 -8.1929907 0 1493600 -8.1929915 -8.1929915 0.30494393 0.028888302 0.126087 0.75985647 -8.1929915 0 1493700 -8.192992 -8.192992 -0.034586476 0.029838881 -0.03591307 -0.097685241 -8.192992 0 1493800 -8.1929921 -8.1929921 0.003100305 0.00099169394 0.0067869697 0.0015222514 -8.1929921 0 1493900 -8.1929921 -8.1929921 0.0039995255 0.0038004984 0.0029020581 0.0052960199 -8.1929921 0 1493949 -8.1929921 -8.1929921 4.3464859e-05 0.00014334471 -1.9278432e-05 6.3282952e-06 -8.1929921 0 Loop time of 8.57683 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19284787314 -8.19299207939 -8.19299207939 Force two-norm initial, final = 0.0466071 5.31125e-07 Force max component initial, final = 0.041314 3.85026e-07 Final line search alpha, max atom move = 1 3.85026e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0392 | 8.0392 | 8.0392 | 0.0 | 93.73 Neigh | 0.025909 | 0.025909 | 0.025909 | 0.0 | 0.30 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 1.58 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.01 Other | | 0.3751 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1493949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493949 -8.1906002 -8.1906002 4.5626954 -3.1434073 4.3996753 12.431818 -8.1906002 0 1494000 -8.1906897 -8.1906897 -0.068005146 -0.38716298 -0.4259774 0.60912494 -8.1906897 0 1494100 -8.1906922 -8.1906922 -0.11974845 0.17084141 -0.14961379 -0.38047297 -8.1906922 0 1494200 -8.1906928 -8.1906928 -0.13624301 -0.18928166 -0.12918297 -0.09026441 -8.1906928 0 1494300 -8.1906934 -8.1906934 -0.028363984 -0.0026874451 0.005517294 -0.0879218 -8.1906934 0 1494400 -8.1906945 -8.1906945 -0.0029028815 -0.0067576985 0.0031433695 -0.0050943155 -8.1906945 0 1494412 -8.1906945 -8.1906945 0.0013138517 0.0012348704 0.00072585562 0.0019808292 -8.1906945 0 Loop time of 7.42896 on 1 procs for 463 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19060022477 -8.19069452743 -8.19069452743 Force two-norm initial, final = 0.0371761 7.48288e-06 Force max component initial, final = 0.0333887 5.31985e-06 Final line search alpha, max atom move = 1 5.31985e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9092 | 6.9092 | 6.9092 | 0.0 | 93.00 Neigh | 0.047572 | 0.047572 | 0.047572 | 0.0 | 0.64 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 1.78 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.3383 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1494412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494412 -8.189035 -8.189035 3.2119402 -2.073017 2.9722748 8.7365628 -8.189035 0 1494500 -8.1890818 -8.1890818 0.037593973 0.0011599788 0.093129709 0.01849223 -8.1890818 0 1494600 -8.189082 -8.189082 -0.0011680173 0.022035784 -0.017335131 -0.0082047045 -8.189082 0 1494700 -8.189082 -8.189082 -0.0029450573 -0.0064772515 -0.0013436392 -0.0010142813 -8.189082 0 1494800 -8.189082 -8.189082 0.0001989347 0.0006535789 0.00068064964 -0.00073742444 -8.189082 0 1494881 -8.189082 -8.189082 -0.00012912785 -0.0002963236 -0.00030809462 0.00021703468 -8.189082 0 Loop time of 7.44484 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 = -8.18903504171 -8.18908200761 -8.18908200761 Force two-norm initial, final = 0.0259448 1.32761e-06 Force max component initial, final = 0.0234686 8.27713e-07 Final line search alpha, max atom move = 1 8.27713e-07 Iterations, force evaluations = 469 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9401 | 6.9401 | 6.9401 | 0.0 | 93.22 Neigh | 0.066641 | 0.066641 | 0.066641 | 0.0 | 0.90 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 1.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.305 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1494881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494881 -8.1882034 -8.1882034 1.7056168 -1.0834264 1.5292056 4.6710711 -8.1882034 0 1494900 -8.1882155 -8.1882155 -0.018365747 0.0094760114 0.12234341 -0.18691667 -8.1882155 0 1495000 -8.1882171 -8.1882171 -0.00069121666 -0.0029489452 0.0013554042 -0.00048010901 -8.1882171 0 1495100 -8.1882171 -8.1882171 -0.0097626247 -0.0073155198 -0.0030650433 -0.018907311 -8.1882171 0 1495184 -8.1882171 -8.1882171 -2.8496296e-05 -1.2290147e-05 -2.6654868e-05 -4.6543872e-05 -8.1882171 0 Loop time of 4.80347 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18820339627 -8.18821713489 -8.18821713489 Force two-norm initial, final = 0.0138136 1.85335e-07 Force max component initial, final = 0.0125493 1.25044e-07 Final line search alpha, max atom move = 1 1.25044e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5558 | 4.5558 | 4.5558 | 0.0 | 94.84 Neigh | 0.023095 | 0.023095 | 0.023095 | 0.0 | 0.48 Comm | 0.068115 | 0.068115 | 0.068115 | 0.0 | 1.42 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.01 Other | | 0.1557 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1495184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495184 -8.1881245 -8.1881245 0.18275104 -0.13958078 0.16394827 0.52388564 -8.1881245 0 1495200 -8.1881247 -8.1881247 -0.0045126251 -0.0013835245 -0.0056189971 -0.0065353538 -8.1881247 0 1495300 -8.1881247 -8.1881247 -0.00010873206 -0.0016783603 0.0010656889 0.00028647524 -8.1881247 0 1495400 -8.1881247 -8.1881247 -3.8672958e-05 -6.3182908e-05 -5.0961414e-05 -1.8745527e-06 -8.1881247 0 1495499 -8.1881247 -8.1881247 1.1035978e-06 2.6320081e-06 -7.1832212e-09 6.8596853e-07 -8.1881247 0 Loop time of 4.97833 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1881244958 -8.18812470945 -8.18812470945 Force two-norm initial, final = 0.00156519 1.25306e-08 Force max component initial, final = 0.00140758 7.07175e-09 Final line search alpha, max atom move = 1 7.07175e-09 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7924 | 4.7924 | 4.7924 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011495 | 0.011495 | 0.011495 | 0.0 | 0.23 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.01 Other | | 0.1736 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 1495499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495499 -8.1888007 -8.1888007 -1.2928575 0.77873155 -1.1347966 -3.5225073 -8.1888007 0 1495500 -8.1888011 -8.1888011 0.53620774 1.1562778 0.42825562 0.024089782 -8.1888011 0 1495600 -8.1888083 -8.1888083 -0.0083810704 -0.014536884 0.010929669 -0.021535996 -8.1888083 0 1495700 -8.1888084 -8.1888084 0.0074815684 0.015822814 0.0054404114 0.0011814794 -8.1888084 0 1495800 -8.1888084 -8.1888084 0.0023287332 -0.0057984371 0.0051065192 0.0076781175 -8.1888084 0 1495900 -8.1888084 -8.1888084 -0.00085713398 1.007823e-05 -0.0011589138 -0.0014225664 -8.1888084 0 1496000 -8.1888084 -8.1888084 0.00030725873 0.00073714637 -4.8750429e-05 0.00023338025 -8.1888084 0 1496100 -8.1888084 -8.1888084 9.4783206e-05 -0.00011494222 0.00022499884 0.000174293 -8.1888084 0 1496200 -8.1888084 -8.1888084 -0.00033411216 -0.0004759467 -0.00017704716 -0.00034934264 -8.1888084 0 1496254 -8.1888084 -8.1888084 1.9526347e-05 4.2977128e-05 6.4819302e-07 1.495372e-05 -8.1888084 0 Loop time of 11.9399 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18880072377 -8.18880836057 -8.18880836057 Force two-norm initial, final = 0.0103636 1.40333e-07 Force max component initial, final = 0.00946435 1.15464e-07 Final line search alpha, max atom move = 1 1.15464e-07 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.156 | 11.156 | 11.156 | 0.0 | 93.44 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.15 Comm | 0.17459 | 0.17459 | 0.17459 | 0.0 | 1.46 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.18 Other | | 0.569 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1496254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496254 -8.1902167 -8.1902167 -2.7098025 1.6832583 -2.4504899 -7.3621758 -8.1902167 0 1496300 -8.19025 -8.19025 0.021062456 0.066912806 0.0085157475 -0.012241185 -8.19025 0 1496400 -8.1902512 -8.1902512 0.018048868 0.041089867 0.018292285 -0.0052355482 -8.1902512 0 1496500 -8.1902513 -8.1902513 0.0063513153 0.01363967 0.011111546 -0.0056972697 -8.1902513 0 1496600 -8.1902513 -8.1902513 0.0065612394 0.0077147331 0.024664003 -0.012695018 -8.1902513 0 1496700 -8.1902513 -8.1902513 0.00015407586 -0.00056120283 0.00075871834 0.00026471209 -8.1902513 0 1496800 -8.1902513 -8.1902513 -2.1133847e-06 -1.7156337e-06 -2.1372507e-06 -2.4872697e-06 -8.1902513 0 1496808 -8.1902513 -8.1902513 1.2589068e-06 4.9316273e-06 -3.0124862e-06 1.8575792e-06 -8.1902513 0 Loop time of 8.81934 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19021668119 -8.1902512561 -8.1902512561 Force two-norm initial, final = 0.0217661 1.74506e-08 Force max component initial, final = 0.0197797 1.32477e-08 Final line search alpha, max atom move = 1 1.32477e-08 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2803 | 8.2803 | 8.2803 | 0.0 | 93.89 Neigh | 0.046272 | 0.046272 | 0.046272 | 0.0 | 0.52 Comm | 0.098651 | 0.098651 | 0.098651 | 0.0 | 1.12 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.01 Other | | 0.3927 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1496808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496808 -8.1923279 -8.1923279 -4.0226798 2.5388796 -3.7131364 -10.893783 -8.1923279 0 1496900 -8.1924041 -8.1924041 -0.1211687 -0.59224385 0.034334084 0.19440368 -8.1924041 0 1497000 -8.1924047 -8.1924047 0.05503238 0.07639558 0.083975862 0.0047256985 -8.1924047 0 1497100 -8.1924048 -8.1924048 -0.033032573 0.068615462 -0.06289751 -0.10481567 -8.1924048 0 1497200 -8.1924048 -8.1924048 -0.00063965755 0.0027885499 -0.010428426 0.0057209031 -8.1924048 0 1497300 -8.1924048 -8.1924048 -0.0020904453 -0.0004741572 -0.0069357035 0.0011385247 -8.1924048 0 1497400 -8.1924048 -8.1924048 -0.002124015 -0.0029123385 -0.0035864433 0.00012673691 -8.1924048 0 1497500 -8.1924048 -8.1924048 -0.0004809251 -0.00085882182 -0.00032889279 -0.00025506069 -8.1924048 0 1497517 -8.1924048 -8.1924048 -5.1313749e-08 -9.0805522e-06 9.7209258e-06 -7.9431484e-07 -8.1924048 0 Loop time of 11.2917 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19232787823 -8.19240480072 -8.19240480072 Force two-norm initial, final = 0.0323045 1.168e-07 Force max component initial, final = 0.0292646 2.611e-08 Final line search alpha, max atom move = 0.5 1.3055e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 91.08 Neigh | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.23 Comm | 0.24299 | 0.24299 | 0.24299 | 0.0 | 2.15 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.01 Other | | 0.7366 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1497517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497517 -8.1950366 -8.1950366 -5.0735128 3.4690678 -4.949216 -13.74039 -8.1950366 0 1497600 -8.1951581 -8.1951581 -0.27276813 -0.57055993 -0.26878956 0.021045119 -8.1951581 0 1497700 -8.1951609 -8.1951609 0.3772366 0.33548501 0.16801951 0.62820527 -8.1951609 0 1497800 -8.1951614 -8.1951614 -0.020408552 -0.082150884 0.0067930109 0.014132218 -8.1951614 0 1497900 -8.1951615 -8.1951615 -0.021015246 -0.014221665 0.012139082 -0.060963154 -8.1951615 0 1498000 -8.1951615 -8.1951615 0.00081313734 0.00086684453 0.00023469891 0.0013378686 -8.1951615 0 1498100 -8.1951615 -8.1951615 -0.00021766022 -0.00063677529 0.00047531466 -0.00049152004 -8.1951615 0 1498200 -8.1951615 -8.1951615 -1.3937591e-05 -1.5776103e-05 -2.2127981e-05 -3.9086879e-06 -8.1951615 0 1498223 -8.1951615 -8.1951615 -6.8156287e-09 -1.0491176e-08 4.4675547e-09 -1.4423265e-08 -8.1951615 0 Loop time of 11.2689 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19503659432 -8.19516153144 -8.19516153144 Force two-norm initial, final = 0.0411314 9.72943e-09 Force max component initial, final = 0.0369051 2.23312e-09 Final line search alpha, max atom move = 0.5 1.11656e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 95.09 Neigh | 0.069376 | 0.069376 | 0.069376 | 0.0 | 0.62 Comm | 0.04756 | 0.04756 | 0.04756 | 0.0 | 0.42 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.01 Other | | 0.4347 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1498223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498223 -8.1981579 -8.1981579 -5.7019514 4.5111089 -6.1346028 -15.48236 -8.1981579 0 1498300 -8.1983156 -8.1983156 -0.56082748 -0.88043515 0.15585099 -0.95789826 -8.1983156 0 1498400 -8.1983196 -8.1983196 -0.34920328 -0.32984801 -0.5506814 -0.16708041 -8.1983196 0 1498500 -8.19832 -8.19832 -0.080482104 -0.044129682 -0.061573225 -0.1357434 -8.19832 0 1498600 -8.1983201 -8.1983201 -0.0059901301 0.0085111793 -0.0035997113 -0.022881858 -8.1983201 0 1498700 -8.1983201 -8.1983201 -0.066673856 -0.064661503 -0.069106124 -0.066253942 -8.1983201 0 1498800 -8.1983201 -8.1983201 -0.0007055442 -0.002250277 -0.0010375604 0.0011712048 -8.1983201 0 1498900 -8.1983201 -8.1983201 0.00031747353 5.2188676e-05 0.00024739588 0.00065283604 -8.1983201 0 1499000 -8.1983201 -8.1983201 -0.00040256513 -0.00022179662 -0.0012408313 0.00025493255 -8.1983201 0 1499100 -8.1983201 -8.1983201 -0.00020654701 -0.00019531257 -0.00029357905 -0.00013074941 -8.1983201 0 1499200 -8.1983201 -8.1983201 -6.0157086e-06 -8.0882697e-06 1.7421626e-06 -1.1701019e-05 -8.1983201 0 1499246 -8.1983201 -8.1983201 5.796576e-06 9.1555847e-06 -8.1666238e-07 9.0508056e-06 -8.1983201 0 Loop time of 16.275 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19815786927 -8.19832011701 -8.19832011701 Force two-norm initial, final = 0.047247 3.77536e-08 Force max component initial, final = 0.0415747 2.45764e-08 Final line search alpha, max atom move = 1 2.45764e-08 Iterations, force evaluations = 1023 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 93.02 Neigh | 0.080298 | 0.080298 | 0.080298 | 0.0 | 0.49 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.94 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.11 Other | | 0.8834 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1499246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499246 -8.2013584 -8.2013584 -5.7376034 5.5777676 -7.2461705 -15.544407 -8.2013584 0 1499300 -8.2015161 -8.2015161 0.57649211 0.65907405 0.59244087 0.47796142 -8.2015161 0 1499400 -8.2015252 -8.2015252 -0.01320777 0.017330394 0.041066337 -0.098020042 -8.2015252 0 1499500 -8.2015253 -8.2015253 -0.061050969 -0.062024162 -0.058688339 -0.062440406 -8.2015253 0 1499600 -8.2015253 -8.2015253 3.1319552e-06 1.7781386e-05 -4.4847055e-06 -3.9008149e-06 -8.2015253 0 1499700 -8.2015253 -8.2015253 0.0012083223 0.0010724597 0.0030547247 -0.00050221758 -8.2015253 0 1499800 -8.2015253 -8.2015253 -6.1665028e-07 9.1519111e-05 -0.00012380386 3.0434799e-05 -8.2015253 0 1499900 -8.2015253 -8.2015253 -2.3763693e-05 -3.589267e-05 2.6738069e-06 -3.8072218e-05 -8.2015253 0 1499952 -8.2015253 -8.2015253 -6.4454818e-08 -2.6455827e-06 2.7645519e-06 -3.1233365e-07 -8.2015253 0 Loop time of 11.2679 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20135842451 -8.20152534682 -8.20152534682 Force two-norm initial, final = 0.0493169 3.54153e-08 Force max component initial, final = 0.0417312 7.42096e-09 Final line search alpha, max atom move = 0.5 3.71048e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.508 | 10.508 | 10.508 | 0.0 | 93.26 Neigh | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.22 Comm | 0.18154 | 0.18154 | 0.18154 | 0.0 | 1.61 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.01 Other | | 0.5521 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1499952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499952 -8.20409 -8.20409 -4.7572452 6.7643263 -8.0387585 -12.997303 -8.20409 0 1500000 -8.2041995 -8.2041995 -0.060305226 0.4449295 -0.015423005 -0.61042218 -8.2041995 0 1500100 -8.2042062 -8.2042062 0.28027382 0.49415992 0.39526946 -0.04860791 -8.2042062 0 1500200 -8.2042084 -8.2042084 0.050860247 0.17469315 0.09138334 -0.11349575 -8.2042084 0 1500300 -8.204209 -8.204209 -0.10050564 0.049880651 -0.16561244 -0.18578512 -8.204209 0 1500400 -8.2042095 -8.2042095 0.011224278 0.032342472 0.011326897 -0.0099965361 -8.2042095 0 1500500 -8.2042095 -8.2042095 -0.010183715 -0.010838127 0.012023513 -0.03173653 -8.2042095 0 1500600 -8.2042095 -8.2042095 -0.00072279019 -0.00092999099 -0.00040186188 -0.00083651771 -8.2042095 0 1500658 -8.2042095 -8.2042095 -4.4238255e-08 -2.9355931e-07 8.7552208e-07 -7.1467754e-07 -8.2042095 0 Loop time of 11.2097 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.2040900324 -8.2042095011 -8.2042095011 Force two-norm initial, final = 0.0455492 1.01995e-07 Force max component initial, final = 0.0348848 2.23072e-08 Final line search alpha, max atom move = 0.5 1.11536e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 94.00 Neigh | 0.0053639 | 0.0053639 | 0.0053639 | 0.0 | 0.05 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 1.43 Output | 0.019386 | 0.019386 | 0.019386 | 0.0 | 0.17 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.4854 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1500658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500658 -8.2055702 -8.2055702 -2.4416444 7.8994091 -8.3433923 -6.8809499 -8.2055702 0 1500700 -8.2056065 -8.2056065 -0.28160782 0.17388797 -0.3710626 -0.64764882 -8.2056065 0 1500800 -8.2056075 -8.2056075 0.011101457 0.055385324 -0.011525004 -0.010555947 -8.2056075 0 1500900 -8.2056076 -8.2056076 0.041884875 0.034646521 0.042994213 0.04801389 -8.2056076 0 1501000 -8.2056076 -8.2056076 -0.016223091 -0.0082417032 -0.028250848 -0.012176721 -8.2056076 0 1501100 -8.2056076 -8.2056076 0.00041090964 -0.00043337029 -0.00036238175 0.002028481 -8.2056076 0 1501200 -8.2056076 -8.2056076 0.0014921262 0.0014388771 0.0011379023 0.0018995993 -8.2056076 0 1501300 -8.2056076 -8.2056076 0.00022843025 0.00038974061 0.00036719212 -7.1641986e-05 -8.2056076 0 1501364 -8.2056076 -8.2056076 -3.3783202e-09 -2.2648279e-07 2.6043765e-07 -4.4089821e-08 -8.2056076 0 Loop time of 11.2726 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20557022842 -8.20560764044 -8.20560764044 Force two-norm initial, final = 0.0361861 2.05147e-08 Force max component initial, final = 0.0223894 4.43008e-09 Final line search alpha, max atom move = 0.5 2.21504e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 92.67 Neigh | 0.0026243 | 0.0026243 | 0.0026243 | 0.0 | 0.02 Comm | 0.18532 | 0.18532 | 0.18532 | 0.0 | 1.64 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.01 Other | | 0.6366 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1501364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501364 -8.2049447 -8.2049447 1.2776092 8.6000332 -7.9882521 3.2210466 -8.2049447 0 1501400 -8.2049563 -8.2049563 -0.029197272 -0.1301612 -0.0017091303 0.044278516 -8.2049563 0 1501500 -8.2049566 -8.2049566 -0.013504165 -0.064262197 0.0005944482 0.023155253 -8.2049566 0 1501600 -8.2049566 -8.2049566 -0.0061315808 -0.0033007207 -0.015129522 3.5500455e-05 -8.2049566 0 1501700 -8.2049566 -8.2049566 -0.0001895115 0.0025518978 -0.0015639362 -0.001556496 -8.2049566 0 1501800 -8.2049566 -8.2049566 -6.1310126e-05 -0.00011072889 -0.00012469365 5.1492155e-05 -8.2049566 0 1501900 -8.2049566 -8.2049566 1.4787796e-06 3.7558155e-06 4.1887729e-06 -3.5082497e-06 -8.2049566 0 1501942 -8.2049566 -8.2049566 6.2027374e-08 2.5165463e-06 2.1998879e-06 -4.5303521e-06 -8.2049566 0 Loop time of 9.18982 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20494468465 -8.20495660212 -8.20495660212 Force two-norm initial, final = 0.0327188 1.55061e-08 Force max component initial, final = 0.0230759 1.21559e-08 Final line search alpha, max atom move = 1 1.21559e-08 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6078 | 8.6078 | 8.6078 | 0.0 | 93.67 Neigh | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.01 Comm | 0.13566 | 0.13566 | 0.13566 | 0.0 | 1.48 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.01 Other | | 0.4435 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1501942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501942 -8.2017033 -8.2017033 5.9895955 8.5420687 -6.8296033 16.256321 -8.2017033 0 1502000 -8.2018622 -8.2018622 -0.20362523 0.29222444 -0.64953074 -0.2535694 -8.2018622 0 1502100 -8.2018671 -8.2018671 -0.37763103 -0.19751195 -0.6995794 -0.23580173 -8.2018671 0 1502200 -8.2018683 -8.2018683 -0.16552741 -0.22990751 -0.34674865 0.080073916 -8.2018683 0 1502300 -8.2018688 -8.2018688 -0.0013427823 0.0066865752 -0.0042313238 -0.0064835984 -8.2018688 0 1502400 -8.2018689 -8.2018689 0.0071069689 -0.0032243898 0.0073963208 0.017148976 -8.2018689 0 1502500 -8.2018689 -8.2018689 -0.0094616406 -0.015526335 -0.008817953 -0.0040406342 -8.2018689 0 1502600 -8.2018689 -8.2018689 0.00095459713 0.00743367 0.0013302033 -0.005900082 -8.2018689 0 1502700 -8.2018689 -8.2018689 0.00016853042 0.00025909782 0.00019049505 5.5998371e-05 -8.2018689 0 1502800 -8.2018689 -8.2018689 5.5873108e-05 8.2848338e-05 3.1183757e-05 5.3587227e-05 -8.2018689 0 1502900 -8.2018689 -8.2018689 3.2312286e-06 3.7887753e-06 3.5026399e-07 5.5546466e-06 -8.2018689 0 1502907 -8.2018689 -8.2018689 3.1677941e-06 4.1801695e-06 2.2944852e-06 3.0287276e-06 -8.2018689 0 Loop time of 15.3578 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 = -8.20170329212 -8.20186889815 -8.20186889815 Force two-norm initial, final = 0.0535132 1.51882e-08 Force max component initial, final = 0.0436216 1.12178e-08 Final line search alpha, max atom move = 1 1.12178e-08 Iterations, force evaluations = 965 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.462 | 14.462 | 14.462 | 0.0 | 94.17 Neigh | 0.0054057 | 0.0054057 | 0.0054057 | 0.0 | 0.04 Comm | 0.15914 | 0.15914 | 0.15914 | 0.0 | 1.04 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.01 Other | | 0.7285 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1502907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502907 -8.1961097 -8.1961097 10.614416 7.6470649 -5.1549166 29.351099 -8.1961097 0 1503000 -8.196605 -8.196605 0.041233881 0.078999213 -0.037825662 0.082528093 -8.196605 0 1503100 -8.196608 -8.196608 -0.016748868 -0.029768271 -3.6686482e-05 -0.020441646 -8.196608 0 1503200 -8.196608 -8.196608 -0.0076220893 -0.010972461 -0.01014059 -0.0017532166 -8.196608 0 1503300 -8.196608 -8.196608 -2.9520811e-06 -5.4689943e-06 4.8176862e-06 -8.2049352e-06 -8.196608 0 1503329 -8.196608 -8.196608 -6.5224187e-07 -5.2184371e-07 -1.4748612e-07 -1.2873958e-06 -8.196608 0 Loop time of 6.73842 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19610971119 -8.19660804462 -8.19660804462 Force two-norm initial, final = 0.0844904 2.03459e-08 Force max component initial, final = 0.0787768 3.7313e-09 Final line search alpha, max atom move = 0.5 1.86565e-09 Iterations, force evaluations = 422 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2841 | 6.2841 | 6.2841 | 0.0 | 93.26 Neigh | 0.091189 | 0.091189 | 0.091189 | 0.0 | 1.35 Comm | 0.077981 | 0.077981 | 0.077981 | 0.0 | 1.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.01 Other | | 0.2841 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1503329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503329 -8.1891034 -8.1891034 13.926827 5.949526 -3.4403512 39.271308 -8.1891034 0 1503400 -8.1899346 -8.1899346 0.097588938 0.41244294 0.12940798 -0.24908411 -8.1899346 0 1503500 -8.1899428 -8.1899428 -0.041561757 -0.0051012053 -0.089452822 -0.030131243 -8.1899428 0 1503600 -8.1899436 -8.1899436 0.061013488 0.18186104 -0.057675838 0.058855265 -8.1899436 0 1503700 -8.1899438 -8.1899438 0.060177881 0.038454462 0.28038122 -0.13830204 -8.1899438 0 1503800 -8.1899439 -8.1899439 0.0014780783 0.0027141646 -0.0058763267 0.007596397 -8.1899439 0 1503900 -8.1899439 -8.1899439 0.00023794924 5.5345458e-05 0.00055102043 0.00010748183 -8.1899439 0 1503993 -8.1899439 -8.1899439 9.2334236e-07 -2.4988797e-05 -8.7212426e-05 0.00011497125 -8.1899439 0 Loop time of 10.6113 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 = -8.18910338205 -8.18994393099 -8.18994393099 Force two-norm initial, final = 0.109626 4.10567e-07 Force max component initial, final = 0.105443 3.08661e-07 Final line search alpha, max atom move = 1 3.08661e-07 Iterations, force evaluations = 664 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8699 | 9.8699 | 9.8699 | 0.0 | 93.01 Neigh | 0.067911 | 0.067911 | 0.067911 | 0.0 | 0.64 Comm | 0.2051 | 0.2051 | 0.2051 | 0.0 | 1.93 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.01 Other | | 0.4667 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503993 -8.1817037 -8.1817037 15.46238 3.9277497 -2.0335732 44.492962 -8.1817037 0 1504000 -8.1824088 -8.1824088 1.0849689 0.48185972 -1.0179071 3.790954 -8.1824088 0 1504100 -8.1827354 -8.1827354 0.39019906 1.3696402 -0.31621541 0.11717244 -8.1827354 0 1504200 -8.182737 -8.182737 -0.14853811 -0.034848055 -0.074340819 -0.33642547 -8.182737 0 1504300 -8.1827372 -8.1827372 -0.039222086 -0.097674398 0.015745398 -0.035737257 -8.1827372 0 1504400 -8.1827374 -8.1827374 0.0045366291 0.0011983134 0.0073196902 0.0050918838 -8.1827374 0 1504500 -8.1827374 -8.1827374 -4.0412933e-05 0.0045411762 -0.0023241231 -0.0023382918 -8.1827374 0 1504600 -8.1827374 -8.1827374 -0.0061874627 -0.0077550859 -0.0046124767 -0.0061948256 -8.1827374 0 1504700 -8.1827374 -8.1827374 -6.9108609e-05 -0.0021715801 0.0018625755 0.0001016788 -8.1827374 0 1504800 -8.1827374 -8.1827374 -0.00013541175 -0.0002113098 -9.2589281e-05 -0.00010233616 -8.1827374 0 1504819 -8.1827374 -8.1827374 7.7676049e-05 4.7010061e-05 0.00011208218 7.3935903e-05 -8.1827374 0 Loop time of 13.1844 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1817036833 -8.18273744023 -8.18273744023 Force two-norm initial, final = 0.122973 3.89205e-07 Force max component initial, final = 0.119526 3.01274e-07 Final line search alpha, max atom move = 1 3.01274e-07 Iterations, force evaluations = 826 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 93.63 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.86 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 1.02 Output | 0.003819 | 0.003819 | 0.003819 | 0.0 | 0.03 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.01 Other | | 0.5867 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 23 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 : 1504819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504819 -8.1746004 -8.1746004 15.46478 2.0325066 -1.0485347 45.410367 -8.1746004 0 1504900 -8.1756263 -8.1756263 0.022151993 -0.46362626 0.53198745 -0.0019052025 -8.1756263 0 1505000 -8.1756471 -8.1756471 0.0044330111 0.031567711 -0.067282108 0.049013431 -8.1756471 0 1505100 -8.1756497 -8.1756497 0.066820496 0.17327357 0.11081552 -0.083627593 -8.1756497 0 1505200 -8.1756505 -8.1756505 0.067070872 0.137464 0.043183368 0.020565245 -8.1756505 0 1505300 -8.1756506 -8.1756506 0.028627614 0.04242377 0.0057029258 0.037756147 -8.1756506 0 1505400 -8.1756507 -8.1756507 0.060045727 0.09261454 0.05497781 0.032544831 -8.1756507 0 1505500 -8.1756507 -8.1756507 0.041544927 0.023805086 0.071693743 0.029135952 -8.1756507 0 1505600 -8.1756508 -8.1756508 0.012336284 0.0031614285 0.016199152 0.017648273 -8.1756508 0 1505700 -8.1756508 -8.1756508 9.9673867e-05 0.00012054941 0.00033784382 -0.00015937163 -8.1756508 0 1505800 -8.1756508 -8.1756508 -1.1494321e-05 2.3908863e-05 -7.0735193e-05 1.2343368e-05 -8.1756508 0 1505876 -8.1756508 -8.1756508 1.3710058e-09 3.1850457e-09 1.7156574e-09 -7.8768566e-10 -8.1756508 0 Loop time of 16.8944 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17460037789 -8.17565075051 -8.17565075051 Force two-norm initial, final = 0.125045 2.15637e-09 Force max component initial, final = 0.122064 4.83662e-10 Final line search alpha, max atom move = 0.5 2.41831e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.835 | 15.835 | 15.835 | 0.0 | 93.73 Neigh | 0.090766 | 0.090766 | 0.090766 | 0.0 | 0.54 Comm | 0.20323 | 0.20323 | 0.20323 | 0.0 | 1.20 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.039011 | 0.039011 | 0.039011 | 0.0 | 0.23 Other | | 0.7257 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1505876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505876 -8.1681426 -8.1681426 14.420986 0.42773563 -0.43060863 43.265832 -8.1681426 0 1505900 -8.1689924 -8.1689924 -11.781842 -8.3139018 -17.604114 -9.4275104 -8.1689924 0 1506000 -8.1690853 -8.1690853 -0.36823066 -0.63656399 0.034858177 -0.50298616 -8.1690853 0 1506100 -8.1690867 -8.1690867 0.046129454 0.1145112 0.06724442 -0.043367253 -8.1690867 0 1506200 -8.1690868 -8.1690868 -0.0043072121 -0.0040974244 -0.0044771805 -0.0043470314 -8.1690868 0 1506300 -8.1690868 -8.1690868 0.0047048208 0.0076885009 0.0020762224 0.0043497393 -8.1690868 0 1506400 -8.1690868 -8.1690868 -2.7200032e-05 -7.4992112e-05 3.7654193e-05 -4.4262177e-05 -8.1690868 0 1506422 -8.1690868 -8.1690868 -0.0002769991 -0.00013402633 -0.00042839959 -0.00026857138 -8.1690868 0 Loop time of 8.75586 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 = -8.16814255833 -8.16908677195 -8.16908677195 Force two-norm initial, final = 0.118992 1.40871e-06 Force max component initial, final = 0.116373 1.15292e-06 Final line search alpha, max atom move = 1 1.15292e-06 Iterations, force evaluations = 546 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2049 | 8.2049 | 8.2049 | 0.0 | 93.71 Neigh | 0.1616 | 0.1616 | 0.1616 | 0.0 | 1.85 Comm | 0.041916 | 0.041916 | 0.041916 | 0.0 | 0.48 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.25 Other | | 0.3257 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 29 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 : 1506422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506422 -8.1624612 -8.1624612 12.925187 -0.57211566 -0.07282257 39.420498 -8.1624612 0 1506500 -8.1632263 -8.1632263 -0.32719298 -0.45544773 -0.40901716 -0.11711407 -8.1632263 0 1506600 -8.1632447 -8.1632447 0.13197305 -0.085169839 0.33649221 0.14459679 -8.1632447 0 1506700 -8.1632449 -8.1632449 0.025032805 0.0050622092 0.0027860162 0.067250188 -8.1632449 0 1506800 -8.1632449 -8.1632449 0.010117317 0.01063349 0.0095179511 0.010200511 -8.1632449 0 1506900 -8.1632449 -8.1632449 0.0033373041 0.0082041492 0.0099304352 -0.0081226722 -8.1632449 0 1507000 -8.1632449 -8.1632449 -0.00053748379 -5.7243169e-05 -0.00025059346 -0.0013046147 -8.1632449 0 1507016 -8.1632449 -8.1632449 0.00012777325 0.00056977561 0.00036148894 -0.0005479448 -8.1632449 0 Loop time of 9.44509 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 = -8.16246119761 -8.16324494341 -8.16324494341 Force two-norm initial, final = 0.108408 2.40983e-06 Force max component initial, final = 0.106096 1.53453e-06 Final line search alpha, max atom move = 1 1.53453e-06 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4717 | 8.4717 | 8.4717 | 0.0 | 89.69 Neigh | 0.075739 | 0.075739 | 0.075739 | 0.0 | 0.80 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 1.54 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.054323 | 0.054323 | 0.054323 | 0.0 | 0.58 Other | | 0.6981 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1507016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507016 -8.1575798 -8.1575798 11.258367 -1.1240331 0.12278285 34.776352 -8.1575798 0 1507100 -8.1581901 -8.1581901 -1.247231 -0.65239279 -2.0843113 -1.0049889 -8.1581901 0 1507200 -8.1581933 -8.1581933 -0.032076295 0.0033460167 0.09967253 -0.19924743 -8.1581933 0 1507300 -8.1581934 -8.1581934 -0.025719347 -0.032029455 -0.01829549 -0.026833096 -8.1581934 0 1507400 -8.1581934 -8.1581934 -0.00057105173 -0.0022651907 -6.8070745e-05 0.00062010625 -8.1581934 0 1507500 -8.1581934 -8.1581934 -0.00033219302 0.00043317975 -0.00031638794 -0.0011133709 -8.1581934 0 1507600 -8.1581934 -8.1581934 7.9978512e-05 9.7185752e-05 1.644468e-05 0.0001263051 -8.1581934 0 1507681 -8.1581934 -8.1581934 4.8308609e-06 -2.0187994e-06 1.7671524e-06 1.474423e-05 -8.1581934 0 Loop time of 10.6264 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 = -8.157579803 -8.1581933886 -8.1581933886 Force two-norm initial, final = 0.0956688 4.06312e-08 Force max component initial, final = 0.0936518 3.97056e-08 Final line search alpha, max atom move = 1 3.97056e-08 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.789 | 9.789 | 9.789 | 0.0 | 92.12 Neigh | 0.11631 | 0.11631 | 0.11631 | 0.0 | 1.09 Comm | 0.19727 | 0.19727 | 0.19727 | 0.0 | 1.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.5221 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1507681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507681 -8.1534742 -8.1534742 9.5604244 -1.3615466 0.21786535 29.824954 -8.1534742 0 1507700 -8.153861 -8.153861 -0.56194432 -1.350217 1.5434021 -1.8790181 -8.153861 0 1507800 -8.1539299 -8.1539299 0.0067524462 -0.06389812 0.15884793 -0.074692476 -8.1539299 0 1507900 -8.1539302 -8.1539302 0.004246241 0.031845305 -0.010715167 -0.0083914141 -8.1539302 0 1508000 -8.1539302 -8.1539302 -0.00011953136 -0.00016655463 7.9299694e-06 -0.00019996943 -8.1539302 0 1508041 -8.1539302 -8.1539302 -7.5149347e-08 4.7242843e-06 -2.8253955e-05 2.3304222e-05 -8.1539302 0 Loop time of 5.79345 on 1 procs for 360 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15347416005 -8.15393023454 -8.15393023454 Force two-norm initial, final = 0.0820871 1.87883e-07 Force max component initial, final = 0.0803609 7.61602e-08 Final line search alpha, max atom move = 0.5 3.80801e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4854 | 5.4854 | 5.4854 | 0.0 | 94.68 Neigh | 0.092293 | 0.092293 | 0.092293 | 0.0 | 1.59 Comm | 0.075502 | 0.075502 | 0.075502 | 0.0 | 1.30 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.01 Other | | 0.1393 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1508041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508041 -8.1500998 -8.1500998 7.9171667 -1.3697864 0.25474368 24.866543 -8.1500998 0 1508100 -8.1504145 -8.1504145 -0.20224992 -0.095436437 -0.42752291 -0.083790401 -8.1504145 0 1508200 -8.150421 -8.150421 -0.043935497 -0.060722703 -0.087346735 0.016262946 -8.150421 0 1508300 -8.1504211 -8.1504211 -0.0079574613 -0.032947439 0.006623936 0.0024511188 -8.1504211 0 1508400 -8.1504211 -8.1504211 -0.0011184494 -0.0015101404 -0.00042102854 -0.0014241792 -8.1504211 0 1508500 -8.1504211 -8.1504211 0.00039320157 0.00041419255 0.00020969418 0.00055571797 -8.1504211 0 1508600 -8.1504211 -8.1504211 -5.5034598e-05 -6.0271351e-05 -8.6989896e-05 -1.7842547e-05 -8.1504211 0 1508687 -8.1504211 -8.1504211 -7.0316333e-06 -6.1071247e-06 -1.3076485e-05 -1.9112906e-06 -8.1504211 0 Loop time of 10.2746 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 = -8.15009981629 -8.15042112364 -8.15042112364 Force two-norm initial, final = 0.0684716 3.97664e-08 Force max component initial, final = 0.0670328 3.52632e-08 Final line search alpha, max atom move = 1 3.52632e-08 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6021 | 9.6021 | 9.6021 | 0.0 | 93.46 Neigh | 0.029939 | 0.029939 | 0.029939 | 0.0 | 0.29 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 1.43 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.01 Other | | 0.4935 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 1508687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508687 -8.1474084 -8.1474084 6.3617203 -1.2199888 0.25500921 20.05014 -8.1474084 0 1508700 -8.1475767 -8.1475767 0.24453151 -0.30443559 0.73681759 0.30121253 -8.1475767 0 1508800 -8.1476166 -8.1476166 -0.34338324 -0.96955385 -0.22003449 0.1594386 -8.1476166 0 1508900 -8.1476194 -8.1476194 -0.071588595 -0.021642525 0.029590377 -0.22271364 -8.1476194 0 1509000 -8.14762 -8.14762 0.11957364 0.28683784 -0.011259782 0.083142877 -8.14762 0 1509100 -8.1476204 -8.1476204 0.023163833 0.091586716 0.045246008 -0.067341225 -8.1476204 0 1509200 -8.1476205 -8.1476205 0.013423339 -0.013406426 0.016760282 0.036916161 -8.1476205 0 1509300 -8.1476205 -8.1476205 -0.014056918 -0.016687769 -0.011646425 -0.01383656 -8.1476205 0 1509400 -8.1476205 -8.1476205 0.016666717 0.026889681 0.020863772 0.0022466986 -8.1476205 0 1509500 -8.1476205 -8.1476205 0.00021973974 0.00092781076 -0.0005654299 0.00029683837 -8.1476205 0 1509600 -8.1476205 -8.1476205 -0.0014785002 0.00061784632 -0.0038381434 -0.0012152036 -8.1476205 0 1509700 -8.1476205 -8.1476205 -5.2047134e-06 1.5438275e-05 -2.4986284e-05 -6.0661316e-06 -8.1476205 0 1509742 -8.1476205 -8.1476205 4.8752813e-06 6.2278801e-06 6.6839006e-06 1.7140633e-06 -8.1476205 0 Loop time of 16.7774 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.14740843424 -8.14762047881 -8.14762047881 Force two-norm initial, final = 0.0552273 4.27418e-08 Force max component initial, final = 0.0540713 1.80307e-08 Final line search alpha, max atom move = 0.5 9.01533e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.705 | 15.705 | 15.705 | 0.0 | 93.61 Neigh | 0.0082419 | 0.0082419 | 0.0082419 | 0.0 | 0.05 Comm | 0.27748 | 0.27748 | 0.27748 | 0.0 | 1.65 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022793 | 0.022793 | 0.022793 | 0.0 | 0.14 Other | | 0.7637 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509742 -8.1453537 -8.1453537 4.845795 -1.0230278 0.2255421 15.334871 -8.1453537 0 1509800 -8.1454773 -8.1454773 0.013813894 0.12670661 -0.034252553 -0.051012379 -8.1454773 0 1509900 -8.1454802 -8.1454802 0.16506579 0.048475605 0.16677619 0.27994557 -8.1454802 0 1510000 -8.1454802 -8.1454802 0.0017029551 0.0061965002 -0.040857114 0.039769479 -8.1454802 0 1510100 -8.1454802 -8.1454802 0.0036723355 0.014701926 -0.01066409 0.0069791709 -8.1454802 0 1510200 -8.1454802 -8.1454802 -0.00039036363 0.00060552233 0.00053978275 -0.002316396 -8.1454802 0 1510300 -8.1454802 -8.1454802 1.0416314e-05 -8.8912756e-05 8.5801019e-05 3.4360677e-05 -8.1454802 0 1510330 -8.1454802 -8.1454802 0.00054908718 0.00022197658 0.00085816267 0.00056712229 -8.1454802 0 Loop time of 9.35058 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1453536678 -8.14548022767 -8.14548022767 Force two-norm initial, final = 0.0422613 2.85974e-06 Force max component initial, final = 0.0413692 2.31564e-06 Final line search alpha, max atom move = 1 2.31564e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7052 | 8.7052 | 8.7052 | 0.0 | 93.10 Neigh | 0.049094 | 0.049094 | 0.049094 | 0.0 | 0.53 Comm | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.42 Output | 0.020559 | 0.020559 | 0.020559 | 0.0 | 0.22 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.01 Other | | 0.4417 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 1510330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510330 -8.1438914 -8.1438914 3.3801224 -0.84385451 0.17325379 10.810968 -8.1438914 0 1510400 -8.1439535 -8.1439535 -0.24779905 -0.28264729 -0.33689234 -0.12385751 -8.1439535 0 1510500 -8.1439548 -8.1439548 -0.20514216 -0.068917516 -0.29633112 -0.25017784 -8.1439548 0 1510600 -8.1439552 -8.1439552 -0.014556782 -0.13420793 0.13657553 -0.046037946 -8.1439552 0 1510700 -8.1439558 -8.1439558 -0.030852208 -0.26975069 0.012703727 0.16449034 -8.1439558 0 1510800 -8.1439558 -8.1439558 0.0032308088 0.00076567166 0.0082266849 0.00070006967 -8.1439558 0 1510900 -8.1439558 -8.1439558 0.00057538764 0.00051077682 0.0011891221 2.6264046e-05 -8.1439558 0 1511000 -8.1439558 -8.1439558 -2.624952e-05 0.0005324718 -0.0005603403 -5.088006e-05 -8.1439558 0 1511036 -8.1439558 -8.1439558 -8.6275084e-07 -2.7547877e-07 -1.0568748e-06 -1.2558989e-06 -8.1439558 0 Loop time of 11.2133 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14389139494 -8.14395583566 -8.14395583566 Force two-norm initial, final = 0.0298251 1.48935e-07 Force max component initial, final = 0.0291727 2.95946e-08 Final line search alpha, max atom move = 0.5 1.47973e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 94.87 Neigh | 0.024249 | 0.024249 | 0.024249 | 0.0 | 0.22 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 1.47 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.01 Other | | 0.3844 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 1511036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511036 -8.1429929 -8.1429929 2.0559089 -0.54907455 0.12962274 6.5871786 -8.1429929 0 1511100 -8.1430164 -8.1430164 -0.10049331 -0.047763735 -0.37189254 0.11817633 -8.1430164 0 1511200 -8.143017 -8.143017 -0.040426056 -0.034471577 -0.040775341 -0.04603125 -8.143017 0 1511300 -8.1430174 -8.1430174 0.033636913 -0.016141143 0.0075266445 0.10952524 -8.1430174 0 1511400 -8.1430174 -8.1430174 -0.034413399 -0.043310546 -0.017008078 -0.042921573 -8.1430174 0 1511500 -8.1430174 -8.1430174 0.00030276756 0.00047928835 -0.0015735253 0.0020025396 -8.1430174 0 1511504 -8.1430174 -8.1430174 -0.00012233003 -0.00015232014 -0.00031972961 0.00010505965 -8.1430174 0 Loop time of 7.46326 on 1 procs for 468 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 = -8.14299294301 -8.1430173856 -8.1430173856 Force two-norm initial, final = 0.0181833 1.36683e-06 Force max component initial, final = 0.0177785 8.63026e-07 Final line search alpha, max atom move = 1 8.63026e-07 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1511 | 7.1511 | 7.1511 | 0.0 | 95.82 Neigh | 0.024361 | 0.024361 | 0.024361 | 0.0 | 0.33 Comm | 0.094938 | 0.094938 | 0.094938 | 0.0 | 1.27 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.01 Other | | 0.1916 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1511504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511504 -8.1426447 -8.1426447 0.79491951 -0.24440342 0.074436107 2.5547258 -8.1426447 0 1511600 -8.1426484 -8.1426484 -0.0065407762 -0.0058952956 -0.0059238011 -0.0078032321 -8.1426484 0 1511700 -8.1426484 -8.1426484 0.0042762259 0.0063524657 0.0042372661 0.0022389458 -8.1426484 0 1511800 -8.1426484 -8.1426484 -0.00075141602 -0.0007802629 -0.00086046051 -0.00061352466 -8.1426484 0 1511859 -8.1426484 -8.1426484 -9.6469751e-09 -2.3164766e-08 2.6616829e-08 -3.2392988e-08 -8.1426484 0 Loop time of 5.60057 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14264466359 -8.14264840925 -8.14264840925 Force two-norm initial, final = 0.00706119 1.046e-08 Force max component initial, final = 0.0068959 2.60955e-09 Final line search alpha, max atom move = 0.5 1.30478e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1704 | 5.1704 | 5.1704 | 0.0 | 92.32 Neigh | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.02 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 1.98 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.317 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1511859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511859 -8.1428443 -8.1428443 -0.41326249 0.077976966 0.025488174 -1.3432526 -8.1428443 0 1511900 -8.1428453 -8.1428453 0.009092083 0.046864072 0.010887214 -0.030475038 -8.1428453 0 1512000 -8.1428453 -8.1428453 -0.010147983 -0.015921669 -0.008704078 -0.0058182019 -8.1428453 0 1512100 -8.1428453 -8.1428453 0.00030148319 0.00029965651 0.00010785994 0.00049693313 -8.1428453 0 1512200 -8.1428453 -8.1428453 -1.6899031e-05 -1.6403909e-05 7.4525323e-06 -4.1745717e-05 -8.1428453 0 1512214 -8.1428453 -8.1428453 2.4166354e-09 5.5444664e-07 -5.0306874e-07 -4.4128001e-08 -8.1428453 0 Loop time of 5.60419 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14284428849 -8.14284534364 -8.14284534364 Force two-norm initial, final = 0.00370168 9.99893e-09 Force max component initial, final = 0.00362597 2.63519e-09 Final line search alpha, max atom move = 0.5 1.31759e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3545 | 5.3545 | 5.3545 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086477 | 0.086477 | 0.086477 | 0.0 | 1.54 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.01 Other | | 0.1622 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512214 -8.1435942 -8.1435942 -1.6189639 0.33719409 -0.038037426 -5.1560483 -8.1435942 0 1512300 -8.1436096 -8.1436096 -0.024540879 -0.0045991145 -0.014026358 -0.054997164 -8.1436096 0 1512400 -8.1436098 -8.1436098 -0.013661644 0.0056527239 -0.026612007 -0.02002565 -8.1436098 0 1512500 -8.1436099 -8.1436099 -0.023714273 -0.01732519 -0.059583346 0.0057657153 -8.1436099 0 1512600 -8.14361 -8.14361 -0.071263519 -0.052000971 -0.058088388 -0.1037012 -8.14361 0 1512700 -8.14361 -8.14361 -0.0046749687 -0.0076415397 -0.0023227071 -0.0040606593 -8.14361 0 1512800 -8.14361 -8.14361 -8.7817285e-05 0.00018166854 -0.00070434349 0.0002592231 -8.14361 0 1512900 -8.14361 -8.14361 0.00060751701 -0.0013600004 0.0013559787 0.0018265728 -8.14361 0 1512904 -8.14361 -8.14361 -5.5834801e-05 -0.00029242884 -0.00038592416 0.0005108486 -8.14361 0 Loop time of 10.874 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14359417482 -8.14361001233 -8.14361001233 Force two-norm initial, final = 0.0142127 2.05122e-06 Force max component initial, final = 0.0139179 1.37894e-06 Final line search alpha, max atom move = 1 1.37894e-06 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.218 | 10.218 | 10.218 | 0.0 | 93.97 Neigh | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Comm | 0.1395 | 0.1395 | 0.1395 | 0.0 | 1.28 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.20 Other | | 0.4928 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 1512904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512904 -8.1449074 -8.1449074 -2.7712847 0.63626846 -0.071755752 -8.8783669 -8.1449074 0 1513000 -8.1449522 -8.1449522 -0.43498668 -0.78495995 -0.37651714 -0.14348293 -8.1449522 0 1513100 -8.1449545 -8.1449545 -0.36997375 -0.50716035 -0.33468484 -0.26807607 -8.1449545 0 1513200 -8.1449551 -8.1449551 -0.011765591 -0.0053649433 0.06013403 -0.090065861 -8.1449551 0 1513300 -8.1449552 -8.1449552 -0.01435667 -0.032067911 -0.012460045 0.0014579464 -8.1449552 0 1513400 -8.1449552 -8.1449552 0.0029142029 0.0040252081 0.0021088585 0.0026085421 -8.1449552 0 1513500 -8.1449552 -8.1449552 -0.00055949663 -0.00078136537 -0.00011782244 -0.00077930207 -8.1449552 0 1513600 -8.1449552 -8.1449552 0.00028153558 0.00036584447 -4.1614812e-05 0.00052037709 -8.1449552 0 1513606 -8.1449552 -8.1449552 0.000113385 0.00011874793 0.00012227328 9.9133786e-05 -8.1449552 0 Loop time of 11.1127 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 = -8.14490737274 -8.1449552197 -8.1449552197 Force two-norm initial, final = 0.0244833 9.61596e-07 Force max component initial, final = 0.0239633 3.29974e-07 Final line search alpha, max atom move = 1 3.29974e-07 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 94.99 Neigh | 0.057099 | 0.057099 | 0.057099 | 0.0 | 0.51 Comm | 0.12024 | 0.12024 | 0.12024 | 0.0 | 1.08 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.20 Other | | 0.3568 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1513606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513606 -8.1468071 -8.1468071 -4.015597 0.77908859 -0.14780724 -12.678072 -8.1468071 0 1513700 -8.1469057 -8.1469057 0.021093528 0.11814658 -0.1095407 0.054674703 -8.1469057 0 1513800 -8.1469059 -8.1469059 -0.04516973 -0.030977496 -0.074869327 -0.029662367 -8.1469059 0 1513900 -8.146906 -8.146906 0.003124795 0.011368785 -0.034851148 0.032856748 -8.146906 0 1514000 -8.146906 -8.146906 0.00088293675 0.0011794874 0.00068501059 0.00078431227 -8.146906 0 1514100 -8.146906 -8.146906 0.0018931664 0.0024001419 0.00087154564 0.0024078116 -8.146906 0 1514102 -8.146906 -8.146906 -0.00018728626 -0.00027016564 -0.0001524295 -0.00013926363 -8.146906 0 Loop time of 7.86436 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 = -8.14680711947 -8.14690596558 -8.14690596558 Force two-norm initial, final = 0.0349316 1.24111e-06 Force max component initial, final = 0.0342132 7.28887e-07 Final line search alpha, max atom move = 1 7.28887e-07 Iterations, force evaluations = 496 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3888 | 7.3888 | 7.3888 | 0.0 | 93.95 Neigh | 0.069244 | 0.069244 | 0.069244 | 0.0 | 0.88 Comm | 0.076103 | 0.076103 | 0.076103 | 0.0 | 0.97 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.01 Other | | 0.3289 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1514102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514102 -8.1493307 -8.1493307 -5.1794079 0.97872296 -0.16988627 -16.34706 -8.1493307 0 1514200 -8.1494909 -8.1494909 0.10631833 0.1193207 -0.53633141 0.73596569 -8.1494909 0 1514300 -8.1494959 -8.1494959 -0.031229246 -0.16485945 0.20167481 -0.1305031 -8.1494959 0 1514400 -8.1494972 -8.1494972 0.14741283 -0.0073719901 0.12466869 0.32494179 -8.1494972 0 1514500 -8.1494982 -8.1494982 -0.19484199 -0.18920146 -0.25114559 -0.14417892 -8.1494982 0 1514600 -8.1494983 -8.1494983 0.0077478516 0.0011006488 0.031760805 -0.0096178989 -8.1494983 0 1514700 -8.1494983 -8.1494983 -8.4926649e-05 -0.0079065064 0.0054920156 0.0021597108 -8.1494983 0 1514800 -8.1494983 -8.1494983 -0.011821075 -0.00069160121 -0.010118033 -0.02465359 -8.1494983 0 1514900 -8.1494983 -8.1494983 0.0037439093 0.00083475997 0.0068654888 0.0035314792 -8.1494983 0 1515000 -8.1494983 -8.1494983 0.00069479478 -0.00040228521 0.0016916533 0.00079501629 -8.1494983 0 1515100 -8.1494983 -8.1494983 0.0012370673 0.0014057781 0.0010817494 0.0012236745 -8.1494983 0 1515200 -8.1494983 -8.1494983 0.00014072282 0.0004712205 0.00072602233 -0.00077507436 -8.1494983 0 1515263 -8.1494983 -8.1494983 0.00013896167 0.00012699723 0.00014603218 0.0001438556 -8.1494983 0 Loop time of 18.3441 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 = -8.14933068555 -8.14949829625 -8.14949829625 Force two-norm initial, final = 0.0450358 6.54901e-07 Force max component initial, final = 0.0441037 3.93877e-07 Final line search alpha, max atom move = 1 3.93877e-07 Iterations, force evaluations = 1161 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 95.57 Neigh | 0.024546 | 0.024546 | 0.024546 | 0.0 | 0.13 Comm | 0.14548 | 0.14548 | 0.14548 | 0.0 | 0.79 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.01 Other | | 0.6406 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1515263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515263 -8.152519 -8.152519 -6.3620537 1.091078 -0.18130501 -19.995934 -8.152519 0 1515300 -8.1527583 -8.1527583 0.027091896 -1.695373 5.0543776 -3.2777289 -8.1527583 0 1515400 -8.1527748 -8.1527748 0.034309699 -0.0083831093 0.080262706 0.0310495 -8.1527748 0 1515500 -8.1527749 -8.1527749 -0.024738169 -0.051437651 -0.0021957107 -0.020581146 -8.1527749 0 1515600 -8.152775 -8.152775 -0.0051896276 -0.023170077 -0.018585965 0.026187159 -8.152775 0 1515700 -8.1527751 -8.1527751 0.015972815 0.021517834 0.016801047 0.009599563 -8.1527751 0 1515764 -8.1527751 -8.1527751 8.8235219e-05 0.00018040745 5.831605e-05 2.5982155e-05 -8.1527751 0 Loop time of 7.9225 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15251899512 -8.15277507787 -8.15277507787 Force two-norm initial, final = 0.0550706 6.11492e-07 Force max component initial, final = 0.0539313 4.86377e-07 Final line search alpha, max atom move = 0.5 2.43189e-07 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5711 | 7.5711 | 7.5711 | 0.0 | 95.57 Neigh | 0.02297 | 0.02297 | 0.02297 | 0.0 | 0.29 Comm | 0.08 | 0.08 | 0.08 | 0.0 | 1.01 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.01 Other | | 0.2471 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1515764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515764 -8.1564208 -8.1564208 -7.6009164 1.0689255 -0.19813775 -23.673537 -8.1564208 0 1515800 -8.1567541 -8.1567541 -0.70820417 -0.23847678 -0.57987706 -1.3062587 -8.1567541 0 1515900 -8.1567853 -8.1567853 -0.19189564 -0.13009318 -0.16388953 -0.28170421 -8.1567853 0 1516000 -8.156786 -8.156786 0.015392325 0.083676976 -0.058679687 0.021179688 -8.156786 0 1516100 -8.156786 -8.156786 0.0017207271 -0.0012261356 -0.02884945 0.035237767 -8.156786 0 1516200 -8.1567861 -8.1567861 0.0034576442 0.0073310818 0.0048520338 -0.001810183 -8.1567861 0 1516300 -8.1567861 -8.1567861 0.0014659275 0.0017516542 0.0013391244 0.0013070037 -8.1567861 0 1516400 -8.1567861 -8.1567861 0.00010465139 5.952803e-05 2.6400146e-05 0.00022802599 -8.1567861 0 1516458 -8.1567861 -8.1567861 -2.9872032e-05 -2.6822824e-05 -3.3407747e-05 -2.9385525e-05 -8.1567861 0 Loop time of 11.0549 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15642080145 -8.15678605549 -8.15678605549 Force two-norm initial, final = 0.0651623 1.55705e-07 Force max component initial, final = 0.0638257 9.00334e-08 Final line search alpha, max atom move = 1 9.00334e-08 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 93.56 Neigh | 0.13778 | 0.13778 | 0.13778 | 0.0 | 1.25 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.94 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.01 Other | | 0.4684 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516458 -8.1610807 -8.1610807 -8.7987533 0.91888888 -0.14935611 -27.165793 -8.1610807 0 1516500 -8.1615438 -8.1615438 0.14905165 0.12223344 0.064911585 0.26000991 -8.1615438 0 1516600 -8.1615703 -8.1615703 0.66856054 1.0833603 0.15732443 0.76499687 -8.1615703 0 1516700 -8.1615716 -8.1615716 -0.10064942 -0.10775271 -0.083643018 -0.11055253 -8.1615716 0 1516800 -8.1615717 -8.1615717 0.03779028 0.0023158483 0.051972096 0.059082896 -8.1615717 0 1516900 -8.1615718 -8.1615718 0.011930428 0.026943892 -0.0098006621 0.018648054 -8.1615718 0 1517000 -8.1615718 -8.1615718 -0.002514669 0.0014310387 -0.0037640984 -0.0052109473 -8.1615718 0 1517100 -8.1615718 -8.1615718 0.00015759757 8.967028e-05 0.00066413188 -0.00028100946 -8.1615718 0 1517200 -8.1615718 -8.1615718 -0.00016905769 1.8795095e-05 -7.7597094e-05 -0.00044837106 -8.1615718 0 1517300 -8.1615718 -8.1615718 -1.7026667e-05 -9.1024538e-06 -2.8124501e-05 -1.3853048e-05 -8.1615718 0 1517400 -8.1615718 -8.1615718 2.6549712e-05 -1.7129163e-06 3.7685379e-05 4.3676673e-05 -8.1615718 0 1517500 -8.1615718 -8.1615718 1.2996826e-07 2.76949e-09 3.73634e-07 1.3501303e-08 -8.1615718 0 1517515 -8.1615718 -8.1615718 3.7557673e-10 -1.3627374e-09 1.3302444e-09 1.1592232e-09 -8.1615718 0 Loop time of 16.7898 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16108073921 -8.16157179517 -8.16157179517 Force two-norm initial, final = 0.0747418 4.46995e-10 Force max component initial, final = 0.0732078 9.47067e-11 Final line search alpha, max atom move = 0.5 4.73533e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 92.36 Neigh | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.84 Comm | 0.38278 | 0.38278 | 0.38278 | 0.0 | 2.28 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0023499 | 0.0023499 | 0.0023499 | 0.0 | 0.01 Other | | 0.7569 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517515 -8.1665188 -8.1665188 -9.9531871 0.56764931 -0.030899658 -30.396311 -8.1665188 0 1517600 -8.1671403 -8.1671403 0.55560553 -0.19672362 1.3120074 0.55153285 -8.1671403 0 1517700 -8.1671463 -8.1671463 -0.014957126 -0.094362218 0.080662845 -0.031172006 -8.1671463 0 1517800 -8.1671464 -8.1671464 0.0031472046 -0.0083759019 0.012938629 0.0048788871 -8.1671464 0 1517900 -8.1671464 -8.1671464 -0.0033884376 -0.0038336305 -0.0028407368 -0.0034909454 -8.1671464 0 1518000 -8.1671464 -8.1671464 0.0015463214 0.0018463865 0.00048790416 0.0023046736 -8.1671464 0 1518100 -8.1671464 -8.1671464 -0.0001181041 6.0434774e-05 -0.00016743261 -0.00024731447 -8.1671464 0 1518122 -8.1671464 -8.1671464 9.2748667e-05 0.00026539053 0.00014484456 -0.00013198909 -8.1671464 0 Loop time of 9.69591 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 = -8.16651884925 -8.16714642824 -8.16714642824 Force two-norm initial, final = 0.0835994 9.23073e-07 Force max component initial, final = 0.0818711 7.1435e-07 Final line search alpha, max atom move = 1 7.1435e-07 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9854 | 8.9854 | 8.9854 | 0.0 | 92.67 Neigh | 0.15757 | 0.15757 | 0.15757 | 0.0 | 1.63 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 1.13 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.22 Other | | 0.4217 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518122 -8.1727075 -8.1727075 -10.985898 -0.041648654 0.19618053 -33.112227 -8.1727075 0 1518200 -8.1734517 -8.1734517 -1.2470236 -0.56063445 -1.6460937 -1.5343428 -8.1734517 0 1518300 -8.1734617 -8.1734617 -0.070159909 0.10180775 -0.21959429 -0.092693184 -8.1734617 0 1518400 -8.1734638 -8.1734638 -0.096590486 0.23837369 -0.41866738 -0.10947777 -8.1734638 0 1518500 -8.173467 -8.173467 -0.0020807042 -0.03111615 -0.019724409 0.044598447 -8.173467 0 1518600 -8.1734677 -8.1734677 -0.0034230125 0.020431087 -0.018962979 -0.011737145 -8.1734677 0 1518700 -8.1734677 -8.1734677 0.0022089247 -0.005768053 0.026147285 -0.013752458 -8.1734677 0 1518800 -8.1734677 -8.1734677 0.00088090579 0.0027478887 0.006436168 -0.0065413393 -8.1734677 0 1518900 -8.1734677 -8.1734677 -0.0027276137 -0.0027123664 -0.0014614433 -0.0040090313 -8.1734677 0 1519000 -8.1734677 -8.1734677 -0.00020840666 -0.00027041509 -0.00019601649 -0.00015878841 -8.1734677 0 1519100 -8.1734677 -8.1734677 -7.7541612e-06 -1.0268597e-05 -8.854387e-06 -4.1394992e-06 -8.1734677 0 1519179 -8.1734677 -8.1734677 -1.2005504e-09 1.7821677e-07 -1.5954392e-07 -2.2274501e-08 -8.1734677 0 Loop time of 16.8319 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17270754164 -8.17346768155 -8.17346768155 Force two-norm initial, final = 0.0910609 5.36866e-09 Force max component initial, final = 0.0891352 1.25119e-09 Final line search alpha, max atom move = 0.5 6.25594e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.079 | 16.079 | 16.079 | 0.0 | 95.52 Neigh | 0.17706 | 0.17706 | 0.17706 | 0.0 | 1.05 Comm | 0.060699 | 0.060699 | 0.060699 | 0.0 | 0.36 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.02272 | 0.02272 | 0.02272 | 0.0 | 0.13 Other | | 0.4924 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519179 -8.1795232 -8.1795232 -11.791621 -1.0752042 0.60045522 -34.900115 -8.1795232 0 1519200 -8.1802758 -8.1802758 -0.67055777 -1.1296403 -0.76143141 -0.12060163 -8.1802758 0 1519300 -8.1803813 -8.1803813 -0.77515111 -1.2684296 -1.6855815 0.62855772 -8.1803813 0 1519400 -8.1803838 -8.1803838 0.083127575 0.087336212 0.072835737 0.089210778 -8.1803838 0 1519500 -8.180384 -8.180384 -0.021077552 0.036644579 0.0011895643 -0.1010668 -8.180384 0 1519600 -8.180384 -8.180384 -0.084722441 -0.015265692 -0.14829865 -0.090602982 -8.180384 0 1519700 -8.1803841 -8.1803841 0.0012828854 0.025299822 -0.039279472 0.017828306 -8.1803841 0 1519800 -8.1803841 -8.1803841 -0.00040032696 -0.0042195823 0.0021272863 0.00089131513 -8.1803841 0 1519882 -8.1803841 -8.1803841 -4.9040581e-05 -3.6405331e-05 -4.3354206e-05 -6.7362207e-05 -8.1803841 0 Loop time of 11.3014 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.17952324351 -8.18038410297 -8.18038410297 Force two-norm initial, final = 0.0960438 1.06489e-06 Force max component initial, final = 0.0938905 1.92667e-07 Final line search alpha, max atom move = 0.5 9.63335e-08 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.609 | 10.609 | 10.609 | 0.0 | 93.87 Neigh | 0.15465 | 0.15465 | 0.15465 | 0.0 | 1.37 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 1.77 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.19 Other | | 0.3163 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1519882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519882 -8.1866785 -8.1866785 -12.057663 -2.3781543 1.2709363 -35.06577 -8.1866785 0 1519900 -8.1874234 -8.1874234 -0.30380066 -0.1009188 -0.13256503 -0.67791814 -8.1874234 0 1520000 -8.1875512 -8.1875512 -1.1407606 -1.7596617 -0.83360953 -0.82901039 -8.1875512 0 1520100 -8.1875578 -8.1875578 0.14092717 0.18545902 0.17739792 0.059924579 -8.1875578 0 1520200 -8.1875609 -8.1875609 0.0010987967 0.0065483751 0.049002427 -0.052254412 -8.1875609 0 1520300 -8.1875617 -8.1875617 0.091428602 0.11099985 0.069443886 0.093842067 -8.1875617 0 1520400 -8.1875618 -8.1875618 0.009645301 -0.018798229 -0.0053725523 0.053106685 -8.1875618 0 1520500 -8.1875618 -8.1875618 0.013905135 0.0093842217 0.019495691 0.012835492 -8.1875618 0 1520600 -8.1875618 -8.1875618 0.0068193801 0.015901711 0.011081257 -0.0065248269 -8.1875618 0 1520700 -8.1875618 -8.1875618 -6.9513756e-05 -7.1515016e-05 -5.8032723e-05 -7.8993529e-05 -8.1875618 0 1520709 -8.1875618 -8.1875618 -1.0473075e-06 -1.8687088e-05 2.9606262e-05 -1.4061097e-05 -8.1875618 0 Loop time of 13.2546 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 = -8.18667849344 -8.18756180913 -8.18756180913 Force two-norm initial, final = 0.096731 2.76466e-07 Force max component initial, final = 0.0942766 7.95518e-08 Final line search alpha, max atom move = 1 7.95518e-08 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 91.84 Neigh | 0.20209 | 0.20209 | 0.20209 | 0.0 | 1.52 Comm | 0.31447 | 0.31447 | 0.31447 | 0.0 | 2.37 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.01 Other | | 0.5631 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 1520709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520709 -8.193643 -8.193643 -11.458946 -3.955857 2.3122808 -32.733261 -8.193643 0 1520800 -8.194393 -8.194393 0.183304 2.7234862 -2.1879408 0.014366537 -8.194393 0 1520900 -8.1944195 -8.1944195 0.020305687 -0.073053089 -0.0064485904 0.14041874 -8.1944195 0 1521000 -8.19442 -8.19442 -0.028280846 -0.030354229 0.0041610812 -0.05864939 -8.19442 0 1521100 -8.1944201 -8.1944201 -0.012788812 -0.16012838 0.055927095 0.065834851 -8.1944201 0 1521200 -8.1944202 -8.1944202 -0.00087075368 0.0074602348 -0.01083232 0.00075982383 -8.1944202 0 1521300 -8.1944202 -8.1944202 -3.6468563e-07 0.00026394195 -0.00016001877 -0.00010501723 -8.1944202 0 1521400 -8.1944202 -8.1944202 1.2099218e-05 8.0748263e-05 8.8296454e-06 -5.3280255e-05 -8.1944202 0 1521415 -8.1944202 -8.1944202 -5.1852917e-09 1.0244297e-08 3.6902014e-08 -6.2702186e-08 -8.1944202 0 Loop time of 11.3096 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19364303766 -8.19442015077 -8.19442015077 Force two-norm initial, final = 0.0909027 8.70491e-09 Force max component initial, final = 0.0879514 1.72898e-09 Final line search alpha, max atom move = 0.5 8.64492e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.337 | 10.337 | 10.337 | 0.0 | 91.40 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 1.93 Comm | 0.1874 | 0.1874 | 0.1874 | 0.0 | 1.66 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.01 Other | | 0.5647 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1521415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521415 -8.1996133 -8.1996133 -9.6371063 -5.6578534 3.7885227 -27.041988 -8.1996133 0 1521500 -8.2001379 -8.2001379 -0.15684912 -0.65349738 0.49578966 -0.31283964 -8.2001379 0 1521600 -8.2001423 -8.2001423 -0.042305627 0.19351484 -0.19401191 -0.12641982 -8.2001423 0 1521700 -8.2001428 -8.2001428 0.19006867 0.066874596 0.32590851 0.1774229 -8.2001428 0 1521800 -8.2001431 -8.2001431 -0.025672252 -0.017805055 -0.017185908 -0.042025793 -8.2001431 0 1521900 -8.2001431 -8.2001431 -0.013726885 -0.014479244 -0.0131651 -0.013536311 -8.2001431 0 1522000 -8.2001431 -8.2001431 -0.0079446289 -0.0094786425 -0.01144553 -0.0029097142 -8.2001431 0 1522100 -8.2001431 -8.2001431 -0.0017085238 -0.0032476195 -0.0029559546 0.0010780026 -8.2001431 0 1522143 -8.2001431 -8.2001431 1.0777433e-05 8.5057932e-06 5.0399261e-05 -2.6572756e-05 -8.2001431 0 Loop time of 11.5826 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19961325015 -8.20014310265 -8.20014310265 Force two-norm initial, final = 0.0766435 3.37337e-07 Force max component initial, final = 0.0726196 1.35272e-07 Final line search alpha, max atom move = 0.5 6.76359e-08 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 94.41 Neigh | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.94 Comm | 0.12637 | 0.12637 | 0.12637 | 0.0 | 1.09 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.01 Other | | 0.4112 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1522143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522143 -8.2036691 -8.2036691 -6.4412153 -7.1265639 5.6080414 -17.805123 -8.2036691 0 1522200 -8.2038889 -8.2038889 -0.10784588 0.0058555583 -0.27931474 -0.050078453 -8.2038889 0 1522300 -8.2038971 -8.2038971 0.00061072359 -0.16815092 0.0032405717 0.16674252 -8.2038971 0 1522400 -8.2038973 -8.2038973 -0.00143509 0.075321989 -0.079649499 2.2240195e-05 -8.2038973 0 1522500 -8.2038973 -8.2038973 -0.0021378848 -0.0041470716 0.0012424998 -0.0035090825 -8.2038973 0 1522600 -8.2038973 -8.2038973 -7.1129571e-05 -5.0786716e-05 0.00021412131 -0.0003767233 -8.2038973 0 1522700 -8.2038973 -8.2038973 0.00060526817 0.0010912225 0.00092065096 -0.00019606898 -8.2038973 0 1522800 -8.2038973 -8.2038973 2.634712e-05 3.0757275e-05 2.551025e-05 2.2773835e-05 -8.2038973 0 1522849 -8.2038973 -8.2038973 -1.3096657e-08 -2.4497778e-08 -5.8486495e-09 -8.9435437e-09 -8.2038973 0 Loop time of 11.2385 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20366906075 -8.20389729113 -8.20389729113 Force two-norm initial, final = 0.0547383 5.71456e-09 Force max component initial, final = 0.047794 1.11351e-09 Final line search alpha, max atom move = 0.5 5.56757e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 94.16 Neigh | 0.063502 | 0.063502 | 0.063502 | 0.0 | 0.57 Comm | 0.14496 | 0.14496 | 0.14496 | 0.0 | 1.29 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.017816 | 0.017816 | 0.017816 | 0.0 | 0.16 Other | | 0.4294 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1522849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522849 -8.2052111 -8.2052111 -2.4324569 -8.1857077 7.3776808 -6.4893438 -8.2052111 0 1522900 -8.2052442 -8.2052442 -0.022817786 -0.080319576 0.13692195 -0.12505573 -8.2052442 0 1523000 -8.2052447 -8.2052447 -0.0051575425 -0.011880951 0.00064307716 -0.0042347534 -8.2052447 0 1523100 -8.2052447 -8.2052447 -0.00070390536 -0.0020376715 0.0022687899 -0.0023428345 -8.2052447 0 1523199 -8.2052447 -8.2052447 2.7857324e-05 5.8111603e-05 7.3670618e-05 -4.8210249e-05 -8.2052447 0 Loop time of 5.6094 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 = -8.20521106162 -8.2052447046 -8.2052447046 Force two-norm initial, final = 0.0345537 3.72514e-07 Force max component initial, final = 0.0219669 1.97633e-07 Final line search alpha, max atom move = 1 1.97633e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2924 | 5.2924 | 5.2924 | 0.0 | 94.35 Neigh | 0.022994 | 0.022994 | 0.022994 | 0.0 | 0.41 Comm | 0.074407 | 0.074407 | 0.074407 | 0.0 | 1.33 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.01 Other | | 0.2187 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1523199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523199 -8.2043812 -8.2043812 1.4692375 -8.4330297 8.5180193 4.322723 -8.2043812 0 1523200 -8.2043872 -8.2043872 -1.9837137 -1.6888794 -1.5302003 -2.7320613 -8.2043872 0 1523300 -8.204399 -8.204399 0.036059587 0.07782651 -0.051822469 0.08217472 -8.204399 0 1523400 -8.2043991 -8.2043991 0.012307788 -0.014068092 0.045101673 0.005889783 -8.2043991 0 1523500 -8.2043991 -8.2043991 -0.031141649 -0.029599379 -0.030855203 -0.032970366 -8.2043991 0 1523600 -8.2043991 -8.2043991 -0.0008558948 0.0032583461 0.00081298506 -0.0066390156 -8.2043991 0 1523700 -8.2043991 -8.2043991 0.0044344076 0.0052307439 0.0031504142 0.0049220647 -8.2043991 0 1523800 -8.2043991 -8.2043991 -0.0015799957 -0.0033701298 -0.0056402554 0.0042703981 -8.2043991 0 1523900 -8.2043991 -8.2043991 -0.00064419479 -0.00017631625 -0.00036323256 -0.0013930355 -8.2043991 0 1523930 -8.2043991 -8.2043991 -1.8550627e-07 -1.8624477e-05 -1.9366945e-05 3.7434903e-05 -8.2043991 0 Loop time of 11.5949 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.2043811872 -8.20439911396 -8.20439911396 Force two-norm initial, final = 0.0342964 2.54786e-07 Force max component initial, final = 0.0228564 1.00447e-07 Final line search alpha, max atom move = 0.5 5.02233e-08 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16129 | 0.16129 | 0.16129 | 0.0 | 1.39 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.038242 | 0.038242 | 0.038242 | 0.0 | 0.33 Other | | 0.4646 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1523930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523930 -8.2062195 -8.2062195 -3.294373 -0.56918877 -0.27390637 -9.0400239 -8.2062195 0 1524000 -8.2062721 -8.2062721 0.16651609 0.083433788 -0.081288618 0.49740311 -8.2062721 0 1524100 -8.2062753 -8.2062753 0.092754864 0.10227758 -0.13520348 0.31119049 -8.2062753 0 1524200 -8.2062763 -8.2062763 0.11924524 0.082932814 0.14613006 0.12867284 -8.2062763 0 1524300 -8.2062766 -8.2062766 -0.065698112 -0.11306741 -0.017701411 -0.066325512 -8.2062766 0 1524400 -8.2062767 -8.2062767 -0.015130928 -0.022944303 -0.012267631 -0.010180851 -8.2062767 0 1524500 -8.2062767 -8.2062767 -0.00052465086 -0.00030607692 -0.0012895954 2.1719711e-05 -8.2062767 0 1524600 -8.2062767 -8.2062767 -0.00070767181 -0.00076260317 0.00064286052 -0.0020032728 -8.2062767 0 1524700 -8.2062767 -8.2062767 0.00084618865 0.00076613835 0.00087530256 0.00089712503 -8.2062767 0 1524800 -8.2062767 -8.2062767 4.429373e-05 3.6722185e-05 0.00010982072 -1.3661712e-05 -8.2062767 0 1524900 -8.2062767 -8.2062767 -5.6305201e-07 -6.3366822e-07 1.3218083e-07 -1.1876686e-06 -8.2062767 0 1524965 -8.2062767 -8.2062767 2.3581673e-09 8.5676094e-08 1.4246493e-07 -2.2106652e-07 -8.2062767 0 Loop time of 16.4865 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20621946271 -8.20627668985 -8.20627668985 Force two-norm initial, final = 0.0249564 8.09966e-10 Force max component initial, final = 0.0242585 5.9325e-10 Final line search alpha, max atom move = 1 5.9325e-10 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.575 | 15.575 | 15.575 | 0.0 | 94.47 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 0.16 Comm | 0.23812 | 0.23812 | 0.23812 | 0.0 | 1.44 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 0.01 Other | | 0.6454 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 1524965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524965 -8.2041591 -8.2041591 3.8688357 -8.2485452 9.3720962 10.482956 -8.2041591 0 1525000 -8.2042268 -8.2042268 0.47752786 0.3326702 1.5707472 -0.47083381 -8.2042268 0 1525100 -8.2042337 -8.2042337 -0.19541855 -0.54404488 -0.52468492 0.48247417 -8.2042337 0 1525200 -8.204235 -8.204235 -0.001076613 0.077312569 -0.046241316 -0.034301092 -8.204235 0 1525300 -8.204235 -8.204235 0.0079645519 0.0016966346 0.020556408 0.0016406131 -8.204235 0 1525400 -8.204235 -8.204235 0.0017687562 0.003814167 0.0020539671 -0.00056186557 -8.204235 0 1525500 -8.204235 -8.204235 -0.003583684 -0.0018848284 -0.0029449205 -0.0059213032 -8.204235 0 1525584 -8.204235 -8.204235 -2.4616069e-05 6.305348e-06 -1.974768e-05 -6.0405874e-05 -8.204235 0 Loop time of 9.85134 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20415914296 -8.20423504142 -8.20423504142 Force two-norm initial, final = 0.0442232 2.47274e-07 Force max component initial, final = 0.0281268 1.62067e-07 Final line search alpha, max atom move = 1 1.62067e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.15 | 9.15 | 9.15 | 0.0 | 92.88 Neigh | 0.040734 | 0.040734 | 0.040734 | 0.0 | 0.41 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 1.27 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.22 Other | | 0.5133 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1525584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525584 -8.2011985 -8.2011985 5.6452893 -7.0717753 8.8912803 15.116363 -8.2011985 0 1525600 -8.201318 -8.201318 -0.17911744 -2.6213844 2.7655743 -0.68154215 -8.201318 0 1525700 -8.2013436 -8.2013436 0.091465947 0.090072161 0.14263856 0.04168712 -8.2013436 0 1525800 -8.201344 -8.201344 -0.01982313 -0.071576738 -0.0045710854 0.016678432 -8.201344 0 1525900 -8.2013442 -8.2013442 -0.016119273 0.079169334 -0.029775147 -0.097752006 -8.2013442 0 1526000 -8.2013446 -8.2013446 0.017244493 0.013537856 0.0093463547 0.028849267 -8.2013446 0 1526100 -8.2013446 -8.2013446 0.0042523955 0.001891585 0.0036788805 0.0071867208 -8.2013446 0 1526200 -8.2013447 -8.2013447 9.5292158e-05 -0.001760474 0.0012926483 0.00075370217 -8.2013447 0 1526300 -8.2013447 -8.2013447 0.00048996123 0.00053707121 0.00084198344 9.082904e-05 -8.2013447 0 1526379 -8.2013447 -8.2013447 -3.6543091e-05 -0.0001100225 -4.4549902e-05 4.4943133e-05 -8.2013447 0 Loop time of 12.6507 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 = -8.20119850388 -8.20134465135 -8.20134465135 Force two-norm initial, final = 0.0515965 3.41375e-07 Force max component initial, final = 0.0405645 2.95368e-07 Final line search alpha, max atom move = 1 2.95368e-07 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.916 | 11.916 | 11.916 | 0.0 | 94.19 Neigh | 0.046142 | 0.046142 | 0.046142 | 0.0 | 0.36 Comm | 0.18526 | 0.18526 | 0.18526 | 0.0 | 1.46 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.01 Other | | 0.5012 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1526379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526379 -8.1981043 -8.1981043 6.016178 -5.854521 7.7102276 16.192827 -8.1981043 0 1526400 -8.1982505 -8.1982505 -0.33438487 -0.52216287 -0.23249258 -0.24849917 -8.1982505 0 1526500 -8.198268 -8.198268 -0.047085403 0.023673953 0.01660526 -0.18153542 -8.198268 0 1526600 -8.1982681 -8.1982681 0.0071156845 0.0093421753 0.0087189113 0.0032859669 -8.1982681 0 1526700 -8.1982681 -8.1982681 0.0017978852 -0.0012147647 -5.771942e-05 0.0066661398 -8.1982681 0 1526800 -8.1982681 -8.1982681 -1.6883998e-06 -7.3058781e-06 4.508199e-05 -4.2841312e-05 -8.1982681 0 1526846 -8.1982681 -8.1982681 2.5414296e-06 1.2862093e-05 -6.204724e-06 9.6691958e-07 -8.1982681 0 Loop time of 7.46607 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 = -8.19810425183 -8.19826814793 -8.19826814793 Force two-norm initial, final = 0.0516112 3.88596e-08 Force max component initial, final = 0.0434623 3.45357e-08 Final line search alpha, max atom move = 1 3.45357e-08 Iterations, force evaluations = 467 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6692 | 6.6692 | 6.6692 | 0.0 | 89.33 Neigh | 0.088282 | 0.088282 | 0.088282 | 0.0 | 1.18 Comm | 0.13654 | 0.13654 | 0.13654 | 0.0 | 1.83 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.01 Other | | 0.5708 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1526846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526846 -8.1953164 -8.1953164 5.5593864 -4.5431921 6.2908938 14.930457 -8.1953164 0 1526900 -8.1954469 -8.1954469 -0.46710236 -1.0029917 -0.042790976 -0.35552443 -8.1954469 0 1527000 -8.1954523 -8.1954523 0.47868867 0.62409267 0.64495319 0.16702016 -8.1954523 0 1527100 -8.1954537 -8.1954537 0.058872322 0.18321753 -0.061216771 0.054616211 -8.1954537 0 1527200 -8.195454 -8.195454 -0.16343655 -0.10893104 -0.1968425 -0.18453612 -8.195454 0 1527300 -8.1954541 -8.1954541 -0.015488836 -0.011088705 -0.012111464 -0.023266341 -8.1954541 0 1527400 -8.1954542 -8.1954542 -9.6987247e-05 -0.00024807525 -0.00021762162 0.00017473513 -8.1954542 0 1527500 -8.1954542 -8.1954542 1.5987068e-05 4.2288306e-06 6.9212274e-06 3.6811146e-05 -8.1954542 0 1527553 -8.1954542 -8.1954542 4.1655521e-08 2.6181208e-08 -3.2283354e-08 1.3106871e-07 -8.1954542 0 Loop time of 11.256 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19531636194 -8.19545415337 -8.19545415337 Force two-norm initial, final = 0.046087 1.46569e-08 Force max component initial, final = 0.0400832 3.73188e-09 Final line search alpha, max atom move = 0.5 1.86594e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 95.31 Neigh | 0.047552 | 0.047552 | 0.047552 | 0.0 | 0.42 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 0.93 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.01 Other | | 0.3734 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14815 ave 14815 max 14815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14815 Ave neighs/atom = 127.716 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 : 1527553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527553 -8.19308 -8.19308 4.531796 -3.3147774 4.7512622 12.158903 -8.19308 0 1527600 -8.1931688 -8.1931688 0.4019905 0.36121884 0.67134868 0.17340399 -8.1931688 0 1527700 -8.1931713 -8.1931713 -0.078591704 -0.089092398 -0.063892347 -0.082790367 -8.1931713 0 1527800 -8.1931714 -8.1931714 0.0055310071 0.017021223 -0.023013683 0.022585482 -8.1931714 0 1527900 -8.1931714 -8.1931714 0.00063669999 0.021921654 -0.0021571507 -0.017854403 -8.1931714 0 1528000 -8.1931714 -8.1931714 0.016231165 0.022281948 0.028463861 -0.0020523151 -8.1931714 0 1528100 -8.1931714 -8.1931714 0.0026706286 0.011743004 0.0042701518 -0.0080012702 -8.1931714 0 1528200 -8.1931714 -8.1931714 -0.00040649956 0.00088686588 0.0003470662 -0.0024534308 -8.1931714 0 1528206 -8.1931714 -8.1931714 2.6765446e-05 -0.00010894468 -0.00030235226 0.00049159328 -8.1931714 0 Loop time of 10.358 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1930799575 -8.19317136918 -8.19317136918 Force two-norm initial, final = 0.0369135 1.69764e-06 Force max component initial, final = 0.0326496 1.32e-06 Final line search alpha, max atom move = 1 1.32e-06 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9949 | 9.9949 | 9.9949 | 0.0 | 96.49 Neigh | 0.027116 | 0.027116 | 0.027116 | 0.0 | 0.26 Comm | 0.085929 | 0.085929 | 0.085929 | 0.0 | 0.83 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.21 Other | | 0.2281 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1528206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528206 -8.191519 -8.191519 3.1693031 -2.1875067 3.1486495 8.5467664 -8.191519 0 1528300 -8.1915645 -8.1915645 0.054302102 -0.086636252 0.14712186 0.10242069 -8.1915645 0 1528400 -8.1915645 -8.1915645 -0.0023507009 0.00045067213 -0.010071441 0.0025686659 -8.1915645 0 1528500 -8.1915645 -8.1915645 0.0082499538 0.013306733 -0.0053269025 0.016770031 -8.1915645 0 1528600 -8.1915645 -8.1915645 -1.0983417e-06 4.9000359e-05 0.00026118416 -0.00031347954 -8.1915645 0 1528698 -8.1915645 -8.1915645 5.4427964e-05 0.00014676084 -2.8568468e-05 4.5091515e-05 -8.1915645 0 Loop time of 7.77797 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19151895252 -8.19156454148 -8.19156454148 Force two-norm initial, final = 0.0256863 4.21895e-07 Force max component initial, final = 0.0229543 3.94226e-07 Final line search alpha, max atom move = 1 3.94226e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4838 | 7.4838 | 7.4838 | 0.0 | 96.22 Neigh | 0.040676 | 0.040676 | 0.040676 | 0.0 | 0.52 Comm | 0.059148 | 0.059148 | 0.059148 | 0.0 | 0.76 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.01 Other | | 0.1931 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1528698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528698 -8.1906912 -8.1906912 1.6772488 -1.1346321 1.619717 4.5466615 -8.1906912 0 1528700 -8.190692 -8.190692 -0.03345148 0.41249829 0.14685731 -0.65971005 -8.190692 0 1528800 -8.1907044 -8.1907044 0.025075763 -0.013957816 0.039242642 0.049942462 -8.1907044 0 1528900 -8.1907044 -8.1907044 0.0012346689 -0.0063044187 0.0076452494 0.0023631759 -8.1907044 0 1529000 -8.1907044 -8.1907044 0.00016664207 1.2819166e-05 0.00023472961 0.00025237743 -8.1907044 0 1529053 -8.1907044 -8.1907044 4.4273861e-08 -1.5519486e-07 3.6000423e-07 -7.1987782e-08 -8.1907044 0 Loop time of 5.64835 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19069117072 -8.19070441494 -8.19070441494 Force two-norm initial, final = 0.0136049 1.77515e-08 Force max component initial, final = 0.0122127 3.58455e-09 Final line search alpha, max atom move = 0.5 1.79228e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2742 | 5.2742 | 5.2742 | 0.0 | 93.38 Neigh | 0.02313 | 0.02313 | 0.02313 | 0.0 | 0.41 Comm | 0.15172 | 0.15172 | 0.15172 | 0.0 | 2.69 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.01 Other | | 0.1983 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 1529053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529053 -8.1906213 -8.1906213 0.16564427 -0.13517226 0.16472262 0.46738246 -8.1906213 0 1529100 -8.1906215 -8.1906215 0.024799271 -0.011667931 0.048655509 0.037410235 -8.1906215 0 1529200 -8.1906215 -8.1906215 0.00050793932 5.5763604e-05 -9.626499e-05 0.0015643193 -8.1906215 0 1529254 -8.1906215 -8.1906215 -0.00013788257 -5.7540706e-05 -8.0095888e-07 -0.00035530603 -8.1906215 0 Loop time of 3.1667 on 1 procs for 201 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 = -8.19062130049 -8.19062147769 -8.19062147769 Force two-norm initial, final = 0.00142003 1.10672e-06 Force max component initial, final = 0.00125551 9.54444e-07 Final line search alpha, max atom move = 1 9.54444e-07 Iterations, force evaluations = 201 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9616 | 2.9616 | 2.9616 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 0.88 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.01 Other | | 0.1769 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 1529254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529254 -8.191312 -8.191312 -1.3188571 0.83386929 -1.2491803 -3.5412603 -8.191312 0 1529300 -8.1913195 -8.1913195 0.028801799 0.12231647 0.0064295536 -0.042340628 -8.1913195 0 1529400 -8.1913198 -8.1913198 0.039628311 0.13837836 0.043534872 -0.0630283 -8.1913198 0 1529500 -8.1913198 -8.1913198 0.0015098134 0.0039242211 0.0052448236 -0.0046396045 -8.1913198 0 1529600 -8.1913198 -8.1913198 0.0063928336 -0.00035293549 0.029581773 -0.010050336 -8.1913198 0 1529700 -8.1913198 -8.1913198 -0.0075751993 -0.0051845341 -0.0056933674 -0.011847696 -8.1913198 0 1529800 -8.1913198 -8.1913198 0.00012570108 -0.00095788091 -0.00065494628 0.0019899304 -8.1913198 0 1529900 -8.1913198 -8.1913198 3.7146301e-05 3.6483494e-05 3.7263501e-05 3.7691906e-05 -8.1913198 0 1529909 -8.1913198 -8.1913198 -1.0746054e-05 -1.4615233e-06 -2.9928111e-06 -2.7783826e-05 -8.1913198 0 Loop time of 10.4037 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19131197985 -8.19131977734 -8.19131977734 Force two-norm initial, final = 0.0105367 7.96445e-08 Force max component initial, final = 0.00951282 7.46358e-08 Final line search alpha, max atom move = 1 7.46358e-08 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5577 | 9.5577 | 9.5577 | 0.0 | 91.87 Neigh | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.21 Comm | 0.19946 | 0.19946 | 0.19946 | 0.0 | 1.92 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.6231 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1529909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529909 -8.192744 -8.192744 -2.7187659 1.7993791 -2.6347217 -7.3209551 -8.192744 0 1530000 -8.1927784 -8.1927784 0.37256742 0.44166263 0.26607701 0.40996261 -8.1927784 0 1530100 -8.1927785 -8.1927785 0.0080435822 -0.0068259299 0.0094589717 0.021497705 -8.1927785 0 1530200 -8.1927785 -8.1927785 -0.0018577787 -0.001865912 -0.0039534211 0.00024599699 -8.1927785 0 1530300 -8.1927785 -8.1927785 -0.00073343583 -0.0012942942 -0.00049915502 -0.00040685831 -8.1927785 0 1530400 -8.1927785 -8.1927785 -2.2164453e-05 2.6916369e-05 -4.6218495e-05 -4.7191233e-05 -8.1927785 0 1530497 -8.1927785 -8.1927785 2.2773604e-06 1.3433761e-05 -4.8979225e-06 -1.703757e-06 -8.1927785 0 Loop time of 9.38018 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19274402172 -8.19277854928 -8.19277854928 Force two-norm initial, final = 0.0218838 3.89032e-08 Force max component initial, final = 0.019665 3.60794e-08 Final line search alpha, max atom move = 1 3.60794e-08 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4984 | 8.4984 | 8.4984 | 0.0 | 90.60 Neigh | 0.065463 | 0.065463 | 0.065463 | 0.0 | 0.70 Comm | 0.22631 | 0.22631 | 0.22631 | 0.0 | 2.41 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.01 Other | | 0.5886 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530497 -8.1948651 -8.1948651 -4.0171287 2.7316564 -4.0335499 -10.749493 -8.1948651 0 1530500 -8.1948709 -8.1948709 1.3153013 -3.331823 3.0180096 4.2597174 -8.1948709 0 1530600 -8.1949409 -8.1949409 0.00079050053 0.014397253 -0.031669648 0.019643896 -8.1949409 0 1530700 -8.1949409 -8.1949409 0.0079193554 0.011019399 0.0032088457 0.0095298211 -8.1949409 0 1530800 -8.1949409 -8.1949409 0.0011717702 0.00097527542 0.0005598678 0.0019801675 -8.1949409 0 1530900 -8.1949409 -8.1949409 8.1337284e-05 -0.00021607246 0.00039691871 6.3165601e-05 -8.1949409 0 1531000 -8.1949409 -8.1949409 1.8884043e-05 2.3824551e-05 1.7773179e-05 1.5054398e-05 -8.1949409 0 1531030 -8.1949409 -8.1949409 -3.0526957e-06 -5.814705e-06 7.7538123e-06 -1.1097194e-05 -8.1949409 0 Loop time of 8.47813 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19486511017 -8.19494092045 -8.19494092045 Force two-norm initial, final = 0.032333 5.01016e-08 Force max component initial, final = 0.0288712 2.98059e-08 Final line search alpha, max atom move = 0.5 1.49029e-08 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1057 | 8.1057 | 8.1057 | 0.0 | 95.61 Neigh | 0.025824 | 0.025824 | 0.025824 | 0.0 | 0.30 Comm | 0.081327 | 0.081327 | 0.081327 | 0.0 | 0.96 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.01 Other | | 0.2639 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1531030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531030 -8.1975632 -8.1975632 -5.0509594 3.7123409 -5.3865051 -13.478714 -8.1975632 0 1531100 -8.1976795 -8.1976795 -0.19917791 0.27257147 0.28396302 -1.1540682 -8.1976795 0 1531200 -8.1976832 -8.1976832 -0.045706913 0.30111255 -0.42355583 -0.014677463 -8.1976832 0 1531300 -8.1976839 -8.1976839 0.14222299 0.1855701 0.13528028 0.1058186 -8.1976839 0 1531400 -8.1976846 -8.1976846 0.066649654 0.086511346 0.045324033 0.068113584 -8.1976846 0 1531500 -8.1976846 -8.1976846 -2.1446623e-05 0.0036796378 0.0013748245 -0.0051188022 -8.1976846 0 1531600 -8.1976846 -8.1976846 0.00030565113 0.00030943618 0.0004420626 0.00016545459 -8.1976846 0 1531700 -8.1976846 -8.1976846 3.4882437e-05 1.4243121e-05 1.0962203e-05 7.9441987e-05 -8.1976846 0 1531736 -8.1976846 -8.1976846 -1.783209e-08 -7.1072571e-07 4.449166e-07 2.1231284e-07 -8.1976846 0 Loop time of 11.244 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19756318515 -8.19768460099 -8.19768460099 Force two-norm initial, final = 0.0410272 5.62933e-08 Force max component initial, final = 0.0361952 9.74363e-09 Final line search alpha, max atom move = 0.5 4.87181e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 94.23 Neigh | 0.042083 | 0.042083 | 0.042083 | 0.0 | 0.37 Comm | 0.16161 | 0.16161 | 0.16161 | 0.0 | 1.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.19 Other | | 0.4224 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1531736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531736 -8.2006285 -8.2006285 -5.5989618 4.8455502 -6.6628294 -14.979606 -8.2006285 0 1531800 -8.2007779 -8.2007779 0.56994528 -0.068350337 -0.51452291 2.2927091 -8.2007779 0 1531900 -8.2007819 -8.2007819 0.033896127 0.056052936 -0.0042505337 0.049885978 -8.2007819 0 1532000 -8.2007819 -8.2007819 0.0045110281 0.0018225425 0.0041135063 0.0075970354 -8.2007819 0 1532100 -8.2007819 -8.2007819 -0.00048343605 -0.00093069751 0.00072081138 -0.001240422 -8.2007819 0 1532153 -8.2007819 -8.2007819 6.0620237e-05 0.00016300333 -0.00033884173 0.0003576991 -8.2007819 0 Loop time of 6.66931 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20062853393 -8.20078192207 -8.20078192207 Force two-norm initial, final = 0.0467741 1.84734e-06 Force max component initial, final = 0.040217 9.60397e-07 Final line search alpha, max atom move = 1 9.60397e-07 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2472 | 6.2472 | 6.2472 | 0.0 | 93.67 Neigh | 0.02735 | 0.02735 | 0.02735 | 0.0 | 0.41 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 2.02 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.2592 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1532153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532153 -8.2036886 -8.2036886 -5.4747789 6.0438689 -7.818819 -14.649387 -8.2036886 0 1532200 -8.2038304 -8.2038304 -0.49172227 -0.78363427 0.11338359 -0.80491614 -8.2038304 0 1532300 -8.203836 -8.203836 0.073100908 0.16899987 0.02189035 0.028412502 -8.203836 0 1532400 -8.2038373 -8.2038373 0.028493314 0.05341141 -0.025801476 0.057870008 -8.2038373 0 1532500 -8.2038381 -8.2038381 -0.0026000248 0.059518315 0.069125396 -0.13644379 -8.2038381 0 1532600 -8.2038385 -8.2038385 -0.0016338586 0.0092736483 -0.0030310587 -0.011144165 -8.2038385 0 1532700 -8.2038385 -8.2038385 0.0020790528 -0.0052587423 0.003352857 0.0081430439 -8.2038385 0 1532800 -8.2038385 -8.2038385 0.00057039237 0.00029463742 0.00053957332 0.00087696638 -8.2038385 0 1532900 -8.2038385 -8.2038385 -6.5679275e-05 -6.4426747e-05 -7.6260107e-05 -5.635097e-05 -8.2038385 0 1533000 -8.2038385 -8.2038385 4.4194988e-07 -6.3791701e-07 4.9486069e-08 1.9142806e-06 -8.2038385 0 1533026 -8.2038385 -8.2038385 1.7272948e-05 3.1763807e-05 2.5395916e-05 -5.3408784e-06 -8.2038385 0 Loop time of 13.8744 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 = -8.2036885638 -8.20383846146 -8.20383846146 Force two-norm initial, final = 0.048258 1.10169e-07 Force max component initial, final = 0.0393213 8.52236e-08 Final line search alpha, max atom move = 1 8.52236e-08 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.998 | 12.998 | 12.998 | 0.0 | 93.68 Neigh | 0.039303 | 0.039303 | 0.039303 | 0.0 | 0.28 Comm | 0.26926 | 0.26926 | 0.26926 | 0.0 | 1.94 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0020089 | 0.0020089 | 0.0020089 | 0.0 | 0.01 Other | | 0.5659 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1533026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533026 -8.2061485 -8.2061485 -4.289345 7.3241033 -8.6472768 -11.544861 -8.2061485 0 1533100 -8.2062438 -8.2062438 0.024199893 0.086701691 0.047866106 -0.061968117 -8.2062438 0 1533200 -8.2062445 -8.2062445 -0.003522451 -0.0066746504 -0.0018116182 -0.0020810842 -8.2062445 0 1533300 -8.2062445 -8.2062445 0.0028808709 0.0083678804 -0.00071202914 0.00098676135 -8.2062445 0 1533400 -8.2062445 -8.2062445 -0.00060111421 -0.0014244674 0.00056850941 -0.00094738463 -8.2062445 0 1533413 -8.2062445 -8.2062445 -0.00016259908 -0.0002408512 -9.4057404e-05 -0.00015288863 -8.2062445 0 Loop time of 6.15708 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.2061484571 -8.20624454764 -8.20624454764 Force two-norm initial, final = 0.0439838 9.22849e-07 Force max component initial, final = 0.0309814 6.46069e-07 Final line search alpha, max atom move = 1 6.46069e-07 Iterations, force evaluations = 387 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.872 | 5.872 | 5.872 | 0.0 | 95.37 Neigh | 0.027077 | 0.027077 | 0.027077 | 0.0 | 0.44 Comm | 0.075892 | 0.075892 | 0.075892 | 0.0 | 1.23 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.01 Other | | 0.1811 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1533413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533413 -8.2071907 -8.2071907 -1.7087847 8.5285185 -8.9273581 -4.7275143 -8.2071907 0 1533500 -8.2072114 -8.2072114 -0.16202389 -0.37167519 -0.23095802 0.11656154 -8.2072114 0 1533600 -8.2072118 -8.2072118 -0.0019301146 0.033534469 0.034932201 -0.074257014 -8.2072118 0 1533700 -8.2072119 -8.2072119 -0.0023374779 0.0042575929 -0.020668853 0.0093988264 -8.2072119 0 1533800 -8.2072119 -8.2072119 0.00071820019 -0.00069918052 -0.00042341558 0.0032771967 -8.2072119 0 1533900 -8.2072119 -8.2072119 0.0018665312 0.00023487887 0.0027147401 0.0026499747 -8.2072119 0 1533922 -8.2072119 -8.2072119 1.0316547e-05 5.4700508e-06 -3.0541472e-05 5.6021063e-05 -8.2072119 0 Loop time of 8.07645 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20719065883 -8.20721192123 -8.20721192123 Force two-norm initial, final = 0.0355916 3.16258e-07 Force max component initial, final = 0.0239531 1.50315e-07 Final line search alpha, max atom move = 1 1.50315e-07 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5664 | 7.5664 | 7.5664 | 0.0 | 93.69 Neigh | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.02 Comm | 0.039188 | 0.039188 | 0.039188 | 0.0 | 0.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.27 Other | | 0.4478 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1533922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533922 -8.2059846 -8.2059846 2.2841171 9.2834411 -8.4718388 6.040749 -8.2059846 0 1534000 -8.206013 -8.206013 0.11833806 -0.071039836 0.22220027 0.20385374 -8.206013 0 1534100 -8.2060138 -8.2060138 0.035877837 0.0041123423 -0.0038998989 0.10742107 -8.2060138 0 1534200 -8.2060139 -8.2060139 0.045330692 -0.010754546 0.014666229 0.13208039 -8.2060139 0 1534300 -8.2060139 -8.2060139 -0.0040829321 -0.0077107563 -0.0056166725 0.0010786325 -8.2060139 0 1534400 -8.2060139 -8.2060139 -0.0029682707 -0.0054105152 -0.0037088669 0.00021456991 -8.2060139 0 1534500 -8.2060139 -8.2060139 -0.0023086495 -0.0038613073 -0.0028468735 -0.00021776766 -8.2060139 0 1534600 -8.2060139 -8.2060139 -0.00063679569 -0.00094119963 -0.0008205891 -0.00014859835 -8.2060139 0 1534617 -8.2060139 -8.2060139 0.00057222153 0.0006004997 0.00065122184 0.00046494306 -8.2060139 0 Loop time of 11.033 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 = -8.20598460391 -8.20601394126 -8.20601394126 Force two-norm initial, final = 0.0375969 2.69735e-06 Force max component initial, final = 0.0249069 1.74779e-06 Final line search alpha, max atom move = 1 1.74779e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 96.02 Neigh | 0.024251 | 0.024251 | 0.024251 | 0.0 | 0.22 Comm | 0.1236 | 0.1236 | 0.1236 | 0.0 | 1.12 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.01 Other | | 0.289 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1534617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534617 -8.2021316 -8.2021316 7.103457 9.103461 -7.1554394 19.362349 -8.2021316 0 1534700 -8.2023623 -8.2023623 -0.053466472 -0.07443442 -0.018601553 -0.067363444 -8.2023623 0 1534800 -8.2023635 -8.2023635 -0.15012077 -0.24336354 -0.059025303 -0.14797346 -8.2023635 0 1534900 -8.2023636 -8.2023636 -0.0094901828 0.010160774 -0.03039697 -0.0082343532 -8.2023636 0 1535000 -8.2023636 -8.2023636 -0.00043010403 -0.00036799167 -5.3303734e-05 -0.00086901669 -8.2023636 0 1535100 -8.2023636 -8.2023636 0.00014991662 -0.00048130357 -0.00015629637 0.0010873498 -8.2023636 0 1535147 -8.2023636 -8.2023636 -0.00038201623 -0.00033408205 -0.00052307477 -0.00028889185 -8.2023636 0 Loop time of 8.40914 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.2021315871 -8.20236359925 -8.20236359925 Force two-norm initial, final = 0.0616958 1.85928e-06 Force max component initial, final = 0.0519522 1.40416e-06 Final line search alpha, max atom move = 1 1.40416e-06 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0079 | 8.0079 | 8.0079 | 0.0 | 95.23 Neigh | 0.0067101 | 0.0067101 | 0.0067101 | 0.0 | 0.08 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 1.45 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.01 Other | | 0.2713 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1535147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535147 -8.1960433 -8.1960433 11.625383 8.0548441 -5.3522457 32.173549 -8.1960433 0 1535200 -8.1966145 -8.1966145 -0.26927082 -0.62548745 -0.32120949 0.1388845 -8.1966145 0 1535300 -8.1966333 -8.1966333 0.029989009 0.20222548 -0.25214377 0.13988532 -8.1966333 0 1535400 -8.1966346 -8.1966346 -0.0036381696 0.12917826 -0.074710754 -0.065382014 -8.1966346 0 1535500 -8.1966354 -8.1966354 -0.063077089 0.14996492 -0.69546765 0.35627146 -8.1966354 0 1535600 -8.1966363 -8.1966363 0.021214128 0.036035234 0.017487039 0.010120111 -8.1966363 0 1535700 -8.1966363 -8.1966363 0.0017203701 0.040085568 -0.035313623 0.00038916499 -8.1966363 0 1535800 -8.1966363 -8.1966363 0.0083258956 0.0074645523 0.0032519082 0.014261226 -8.1966363 0 1535900 -8.1966363 -8.1966363 0.0034529045 0.0063357978 0.0145766 -0.010553685 -8.1966363 0 1536000 -8.1966363 -8.1966363 0.00059233193 0.0005430398 0.0011090622 0.00012489381 -8.1966363 0 1536100 -8.1966363 -8.1966363 0.00016955079 0.00014007779 0.00019118448 0.0001773901 -8.1966363 0 1536110 -8.1966363 -8.1966363 -0.00017357483 0.00017830446 8.9381038e-05 -0.00078841 -8.1966363 0 Loop time of 15.3242 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 = -8.19604326508 -8.19663634032 -8.19663634032 Force two-norm initial, final = 0.0922798 2.19066e-06 Force max component initial, final = 0.0863489 2.11572e-06 Final line search alpha, max atom move = 1 2.11572e-06 Iterations, force evaluations = 963 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 92.33 Neigh | 0.073215 | 0.073215 | 0.073215 | 0.0 | 0.48 Comm | 0.33902 | 0.33902 | 0.33902 | 0.0 | 2.21 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.01 Other | | 0.7612 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1536110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536110 -8.1887269 -8.1887269 14.675592 6.1907713 -3.5634905 41.399496 -8.1887269 0 1536200 -8.1896473 -8.1896473 1.3580312 -0.022488089 3.1997598 0.89682171 -8.1896473 0 1536300 -8.1896529 -8.1896529 -0.0071675812 0.01250909 0.036140981 -0.070152814 -8.1896529 0 1536400 -8.1896531 -8.1896531 0.029480248 -0.0021892286 -0.096464934 0.18709491 -8.1896531 0 1536500 -8.1896532 -8.1896532 0.034605699 0.045173524 0.016049614 0.042593959 -8.1896532 0 1536600 -8.1896533 -8.1896533 -0.0089636977 -0.007111253 -0.0033774669 -0.016402373 -8.1896533 0 1536700 -8.1896533 -8.1896533 0.00016678224 0.00052611237 -0.00091453279 0.00088876713 -8.1896533 0 1536800 -8.1896533 -8.1896533 8.8463176e-05 -0.0002497504 0.00047844119 3.6698743e-05 -8.1896533 0 1536814 -8.1896533 -8.1896533 6.5784013e-06 -1.3289326e-05 2.7837812e-05 5.1867177e-06 -8.1896533 0 Loop time of 11.5636 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18872688768 -8.18965327834 -8.18965327834 Force two-norm initial, final = 0.115521 1.63015e-07 Force max component initial, final = 0.111157 7.47883e-08 Final line search alpha, max atom move = 0.5 3.73942e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 92.47 Neigh | 0.082128 | 0.082128 | 0.082128 | 0.0 | 0.71 Comm | 0.23274 | 0.23274 | 0.23274 | 0.0 | 2.01 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.01 Other | | 0.5537 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536814 -8.1811703 -8.1811703 15.930257 4.0566271 -2.1339363 45.86808 -8.1811703 0 1536900 -8.18225 -8.18225 0.21111775 0.12121349 0.26979932 0.24234042 -8.18225 0 1537000 -8.18226 -8.18226 0.22188583 0.4125032 0.096491642 0.15666266 -8.18226 0 1537100 -8.182261 -8.182261 -0.063167586 0.026888348 -0.2097346 -0.006656502 -8.182261 0 1537200 -8.1822619 -8.1822619 -0.047501913 -0.085970874 -0.048986317 -0.0075485475 -8.1822619 0 1537300 -8.1822619 -8.1822619 -0.007647381 -0.0059514633 -0.0053027075 -0.011687972 -8.1822619 0 1537357 -8.1822619 -8.1822619 -0.00038808971 -0.00058794765 -0.00027689928 -0.0002994222 -8.1822619 0 Loop time of 9.29496 on 1 procs for 543 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 = -8.1811702571 -8.18226192527 -8.18226192527 Force two-norm initial, final = 0.126778 2.05512e-06 Force max component initial, final = 0.123222 1.58065e-06 Final line search alpha, max atom move = 1 1.58065e-06 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6887 | 8.6887 | 8.6887 | 0.0 | 93.48 Neigh | 0.073063 | 0.073063 | 0.073063 | 0.0 | 0.79 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 1.11 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.01 Other | | 0.429 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1537357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537357 -8.1740031 -8.1740031 15.716019 2.1010095 -1.1441894 46.191238 -8.1740031 0 1537400 -8.1750274 -8.1750274 -0.35349951 -2.1352945 0.89298155 0.18181445 -8.1750274 0 1537500 -8.1750847 -8.1750847 0.044769774 0.12948567 0.043543503 -0.038719849 -8.1750847 0 1537600 -8.175085 -8.175085 0.015441709 0.00084682931 0.03136485 0.014113446 -8.175085 0 1537700 -8.175085 -8.175085 0.00010275783 0.00057764722 -0.00074805299 0.00047867928 -8.175085 0 1537722 -8.175085 -8.175085 4.9294479e-05 -1.7356217e-05 0.00010017433 6.5065321e-05 -8.175085 0 Loop time of 6.31554 on 1 procs for 365 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.17400308885 -8.17508500265 -8.17508500265 Force two-norm initial, final = 0.127202 3.68474e-07 Force max component initial, final = 0.124167 2.6944e-07 Final line search alpha, max atom move = 0.5 1.3472e-07 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8401 | 5.8401 | 5.8401 | 0.0 | 92.47 Neigh | 0.1216 | 0.1216 | 0.1216 | 0.0 | 1.93 Comm | 0.094896 | 0.094896 | 0.094896 | 0.0 | 1.50 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.01 Other | | 0.2579 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 1537722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537722 -8.16753 -8.16753 14.536144 0.47286292 -0.52039178 43.655961 -8.16753 0 1537800 -8.1684585 -8.1684585 1.1776108 0.44841751 2.7001097 0.38430528 -8.1684585 0 1537900 -8.1684882 -8.1684882 -0.28615211 -0.30125334 -0.17055594 -0.38664707 -8.1684882 0 1538000 -8.1684883 -8.1684883 0.0017612468 0.017773382 0.03098179 -0.043471431 -8.1684883 0 1538100 -8.1684884 -8.1684884 -0.0062507349 3.5795361e-05 -0.0077242561 -0.011063744 -8.1684884 0 1538200 -8.1684884 -8.1684884 0.0084558267 -0.0013829586 0.010694185 0.016056253 -8.1684884 0 1538300 -8.1684884 -8.1684884 -0.00045285857 -0.00041579439 -0.00055916137 -0.00038361994 -8.1684884 0 1538354 -8.1684884 -8.1684884 -9.9105376e-05 -0.00037387411 5.0040662e-05 2.6517324e-05 -8.1684884 0 Loop time of 10.7742 on 1 procs for 632 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 = -8.16752996591 -8.16848836075 -8.16848836075 Force two-norm initial, final = 0.120067 1.1289e-06 Force max component initial, final = 0.117428 1.00641e-06 Final line search alpha, max atom move = 1 1.00641e-06 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9961 | 9.9961 | 9.9961 | 0.0 | 92.78 Neigh | 0.094486 | 0.094486 | 0.094486 | 0.0 | 0.88 Comm | 0.087267 | 0.087267 | 0.087267 | 0.0 | 0.81 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.01 Other | | 0.5946 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 1538354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538354 -8.1618569 -8.1618569 12.961558 -0.53717364 -0.15401893 39.575867 -8.1618569 0 1538400 -8.1626014 -8.1626014 -0.86551481 -2.5259446 0.29495795 -0.36555776 -8.1626014 0 1538500 -8.1626328 -8.1626328 0.82996347 1.3813789 0.19870928 0.90980224 -8.1626328 0 1538600 -8.1626419 -8.1626419 -0.096998417 -0.53557022 0.17470472 0.069870254 -8.1626419 0 1538700 -8.162644 -8.162644 -0.021513437 0.26118584 -0.019930528 -0.30579562 -8.162644 0 1538800 -8.1626453 -8.1626453 0.038033346 0.030734934 0.04902273 0.034342376 -8.1626453 0 1538900 -8.1626453 -8.1626453 -0.011545543 -0.017059226 -0.015483561 -0.0020938406 -8.1626453 0 1539000 -8.1626453 -8.1626453 0.010056906 0.025700334 0.015538282 -0.011067898 -8.1626453 0 1539100 -8.1626453 -8.1626453 0.00039370682 0.0015195831 -0.00044550382 0.00010704117 -8.1626453 0 1539109 -8.1626453 -8.1626453 -0.00016257193 -0.00023087394 -0.00016773112 -8.9110743e-05 -8.1626453 0 Loop time of 12.8248 on 1 procs for 755 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16185693812 -8.16264532392 -8.16264532392 Force two-norm initial, final = 0.108834 1.34926e-06 Force max component initial, final = 0.10652 6.21829e-07 Final line search alpha, max atom move = 1 6.21829e-07 Iterations, force evaluations = 755 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.076 | 12.076 | 12.076 | 0.0 | 94.16 Neigh | 0.098303 | 0.098303 | 0.098303 | 0.0 | 0.77 Comm | 0.21161 | 0.21161 | 0.21161 | 0.0 | 1.65 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.01 Other | | 0.4368 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1539109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539109 -8.1569944 -8.1569944 11.251571 -1.0947736 0.047802298 34.801685 -8.1569944 0 1539200 -8.1575973 -8.1575973 0.78955459 0.094325009 0.4892792 1.7850596 -8.1575973 0 1539300 -8.157603 -8.157603 0.33524587 0.23209917 0.054762608 0.71887582 -8.157603 0 1539400 -8.1576051 -8.1576051 0.25711106 0.25406947 0.58961254 -0.072348849 -8.1576051 0 1539500 -8.1576076 -8.1576076 0.069385167 0.1142189 0.0019825917 0.09195401 -8.1576076 0 1539600 -8.157608 -8.157608 0.027380469 0.0099672337 0.020804495 0.051369677 -8.157608 0 1539700 -8.1576081 -8.1576081 0.0030542737 -0.010634373 0.013851257 0.0059459375 -8.1576081 0 1539800 -8.1576081 -8.1576081 -0.0010770366 0.0090493865 0.0075397481 -0.019820244 -8.1576081 0 1539900 -8.1576081 -8.1576081 0.00058899263 0.0018272179 0.00064540119 -0.00070564122 -8.1576081 0 1540000 -8.1576081 -8.1576081 -7.9119127e-05 -6.7361164e-05 -0.00011270297 -5.7293248e-05 -8.1576081 0 1540093 -8.1576081 -8.1576081 1.1024834e-05 -1.5927573e-05 1.3026774e-05 3.59753e-05 -8.1576081 0 Loop time of 16.6504 on 1 procs for 984 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 = -8.15699441403 -8.15760809177 -8.15760809177 Force two-norm initial, final = 0.0957351 1.11813e-07 Force max component initial, final = 0.0937258 9.6886e-08 Final line search alpha, max atom move = 1 9.6886e-08 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.641 | 15.641 | 15.641 | 0.0 | 93.94 Neigh | 0.1415 | 0.1415 | 0.1415 | 0.0 | 0.85 Comm | 0.24024 | 0.24024 | 0.24024 | 0.0 | 1.44 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.12 Modify | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.14 Other | | 0.5846 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1540093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540093 -8.1529112 -8.1529112 9.5326736 -1.3351114 0.1502389 29.782893 -8.1529112 0 1540100 -8.1532109 -8.1532109 0.34948459 -0.69108814 -0.47646762 2.2160095 -8.1532109 0 1540200 -8.1533566 -8.1533566 -0.3577356 0.11216054 -1.6841734 0.49880611 -8.1533566 0 1540300 -8.1533636 -8.1533636 -0.16634099 -0.35819071 0.16261145 -0.3034437 -8.1533636 0 1540400 -8.1533648 -8.1533648 -0.065926951 -0.28690372 -0.0098158464 0.098938709 -8.1533648 0 1540500 -8.1533657 -8.1533657 -0.051403225 0.011509285 -0.062617532 -0.10310143 -8.1533657 0 1540600 -8.1533657 -8.1533657 0.00021235043 -0.00043861158 0.00082671246 0.0002489504 -8.1533657 0 1540700 -8.1533657 -8.1533657 0.0017304735 2.8606583e-05 0.0032060075 0.0019568065 -8.1533657 0 1540795 -8.1533657 -8.1533657 -1.2687897e-05 -1.1100325e-05 -1.3760743e-05 -1.3202624e-05 -8.1533657 0 Loop time of 11.9156 on 1 procs for 702 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 = -8.15291122335 -8.1533656847 -8.1533656847 Force two-norm initial, final = 0.0819673 7.93661e-08 Force max component initial, final = 0.0802526 3.70952e-08 Final line search alpha, max atom move = 1 3.70952e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 92.62 Neigh | 0.051685 | 0.051685 | 0.051685 | 0.0 | 0.43 Comm | 0.18494 | 0.18494 | 0.18494 | 0.0 | 1.55 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.02 Other | | 0.6411 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1540795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540795 -8.1495595 -8.1495595 7.8802794 -1.3467072 0.19401211 24.793533 -8.1495595 0 1540800 -8.1497317 -8.1497317 -27.717989 -31.98251 -31.60743 -19.564025 -8.1497317 0 1540900 -8.1498779 -8.1498779 -0.060868526 -0.31121874 -0.072144399 0.20075756 -8.1498779 0 1541000 -8.1498786 -8.1498786 -0.068359324 -0.09426945 -0.034751461 -0.076057061 -8.1498786 0 1541100 -8.1498788 -8.1498788 0.0011258704 -0.031554842 0.043563837 -0.0086313843 -8.1498788 0 1541200 -8.1498788 -8.1498788 0.0085432051 0.0052880307 0.0043440611 0.015997523 -8.1498788 0 1541300 -8.1498788 -8.1498788 -0.00078952058 -0.00052735447 -0.0030041734 0.0011629662 -8.1498788 0 1541367 -8.1498788 -8.1498788 2.2734087e-05 2.0193977e-05 1.4537779e-05 3.3470504e-05 -8.1498788 0 Loop time of 9.75091 on 1 procs for 572 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 = -8.14955947189 -8.14987879261 -8.14987879261 Force two-norm initial, final = 0.0682666 1.3954e-07 Force max component initial, final = 0.0668402 9.0233e-08 Final line search alpha, max atom move = 1 9.0233e-08 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.223 | 9.223 | 9.223 | 0.0 | 94.59 Neigh | 0.053619 | 0.053619 | 0.053619 | 0.0 | 0.55 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 1.72 Output | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.22 Modify | 0.024242 | 0.024242 | 0.024242 | 0.0 | 0.25 Other | | 0.2607 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1541367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541367 -8.146889 -8.146889 6.3238943 -1.2002611 0.20469677 19.967247 -8.146889 0 1541400 -8.1470823 -8.1470823 -0.1209873 -0.357321 0.15743244 -0.16307334 -8.1470823 0 1541500 -8.1470992 -8.1470992 0.015128795 -0.017503192 -0.071437819 0.1343274 -8.1470992 0 1541600 -8.1470993 -8.1470993 -0.048063554 -0.099144123 -0.012342672 -0.032703867 -8.1470993 0 1541700 -8.1470993 -8.1470993 0.0057838406 0.0031379458 0.011262424 0.0029511524 -8.1470993 0 1541760 -8.1470993 -8.1470993 -0.0003289167 -0.0017444126 0.00055148348 0.00020617905 -8.1470993 0 Loop time of 6.72105 on 1 procs for 393 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 = -8.14688898806 -8.14709926467 -8.14709926467 Force two-norm initial, final = 0.0549955 5.25109e-06 Force max component initial, final = 0.0538511 4.70634e-06 Final line search alpha, max atom move = 1 4.70634e-06 Iterations, force evaluations = 393 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2171 | 6.2171 | 6.2171 | 0.0 | 92.50 Neigh | 0.089359 | 0.089359 | 0.089359 | 0.0 | 1.33 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 1.69 Output | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.31 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.32 Other | | 0.2587 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 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 : 1541760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541760 -8.1448532 -8.1448532 4.8228824 -0.99646627 0.19039145 15.274722 -8.1448532 0 1541800 -8.1449711 -8.1449711 0.052025338 0.48815663 -0.29912098 -0.032959639 -8.1449711 0 1541900 -8.1449778 -8.1449778 0.020868404 -0.58402711 0.41359239 0.23303993 -8.1449778 0 1542000 -8.1449785 -8.1449785 0.021630268 0.016125835 0.070229109 -0.02146414 -8.1449785 0 1542100 -8.1449786 -8.1449786 0.003516814 0.023210088 -0.016102016 0.0034423696 -8.1449786 0 1542200 -8.1449786 -8.1449786 -0.010857366 -0.013266652 -0.012832702 -0.0064727431 -8.1449786 0 1542300 -8.1449786 -8.1449786 -0.013299799 -0.0029464574 -0.0062301966 -0.030722744 -8.1449786 0 1542400 -8.1449786 -8.1449786 0.00074206345 0.0019722758 0.0024976055 -0.0022436909 -8.1449786 0 1542500 -8.1449786 -8.1449786 -0.0013383673 -0.0004317711 -0.0020839348 -0.0014993961 -8.1449786 0 1542600 -8.1449786 -8.1449786 -0.00025198519 -7.294383e-05 -5.2355458e-05 -0.00063065629 -8.1449786 0 1542623 -8.1449786 -8.1449786 0.00017453041 0.00013959985 0.00026149906 0.00012249232 -8.1449786 0 Loop time of 14.5376 on 1 procs for 863 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 = -8.1448532068 -8.14497860087 -8.14497860087 Force two-norm initial, final = 0.042089 8.92536e-07 Force max component initial, final = 0.0412095 7.05664e-07 Final line search alpha, max atom move = 1 7.05664e-07 Iterations, force evaluations = 863 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.789 | 13.789 | 13.789 | 0.0 | 94.85 Neigh | 0.02855 | 0.02855 | 0.02855 | 0.0 | 0.20 Comm | 0.1165 | 0.1165 | 0.1165 | 0.0 | 0.80 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.042764 | 0.042764 | 0.042764 | 0.0 | 0.29 Other | | 0.5601 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 12 Dangerous builds = 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 : 1542623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542623 -8.1434055 -8.1434055 3.347058 -0.81947026 0.15136815 10.709276 -8.1434055 0 1542700 -8.1434644 -8.1434644 -0.11822646 -0.42933967 -0.082424327 0.1570846 -8.1434644 0 1542800 -8.1434676 -8.1434676 0.055612088 0.12261959 -0.18074897 0.22496564 -8.1434676 0 1542900 -8.1434684 -8.1434684 -0.044682624 0.14900283 -0.12840282 -0.15464789 -8.1434684 0 1543000 -8.1434689 -8.1434689 0.08187343 0.13511863 0.082020961 0.028480703 -8.1434689 0 1543100 -8.1434689 -8.1434689 0.0022018667 0.0068302363 -0.0095345106 0.0093098744 -8.1434689 0 1543200 -8.1434689 -8.1434689 0.00065312359 0.00088735786 0.00050202104 0.00056999185 -8.1434689 0 1543300 -8.1434689 -8.1434689 0.00013892346 7.6554275e-05 0.00021856142 0.00012165468 -8.1434689 0 1543344 -8.1434689 -8.1434689 6.2440952e-08 -1.5130154e-05 2.1887893e-05 -6.570416e-06 -8.1434689 0 Loop time of 12.1751 on 1 procs for 721 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14340546171 -8.14346890193 -8.14346890193 Force two-norm initial, final = 0.0295433 1.53088e-07 Force max component initial, final = 0.0289001 5.90768e-08 Final line search alpha, max atom move = 0.5 2.95384e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.403 | 11.403 | 11.403 | 0.0 | 93.66 Neigh | 0.048 | 0.048 | 0.048 | 0.0 | 0.39 Comm | 0.20653 | 0.20653 | 0.20653 | 0.0 | 1.70 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.01 Other | | 0.5158 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1543344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543344 -8.1425171 -8.1425171 2.0319602 -0.53929408 0.11204425 6.5231305 -8.1425171 0 1543400 -8.1425391 -8.1425391 0.05285244 0.1877895 -0.077210354 0.047978171 -8.1425391 0 1543500 -8.1425399 -8.1425399 0.11275464 0.16361288 0.22138802 -0.046736973 -8.1425399 0 1543600 -8.1425403 -8.1425403 0.039098458 0.024391001 0.10982612 -0.016921746 -8.1425403 0 1543700 -8.1425407 -8.1425407 -0.083832721 -0.44535268 0.39706017 -0.20320565 -8.1425407 0 1543800 -8.142541 -8.142541 0.0047583303 -0.0017531899 -0.029717713 0.045745894 -8.142541 0 1543900 -8.142541 -8.142541 -0.00017159557 -0.00023769469 -0.00097835244 0.00070126043 -8.142541 0 1544000 -8.142541 -8.142541 -0.00085085502 -0.00097400176 -0.0016669936 8.8430269e-05 -8.142541 0 1544016 -8.142541 -8.142541 -1.937206e-05 -2.5635493e-05 0.00051626701 -0.0005487477 -8.142541 0 Loop time of 11.3776 on 1 procs for 672 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 = -8.1425170502 -8.1425410273 -8.1425410273 Force two-norm initial, final = 0.0180049 2.05242e-06 Force max component initial, final = 0.0176067 1.48114e-06 Final line search alpha, max atom move = 1 1.48114e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 92.90 Neigh | 0.0039897 | 0.0039897 | 0.0039897 | 0.0 | 0.04 Comm | 0.32839 | 0.32839 | 0.32839 | 0.0 | 2.89 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.4738 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1544016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544016 -8.1421772 -8.1421772 0.76111323 -0.26639526 0.058173491 2.4915615 -8.1421772 0 1544100 -8.1421807 -8.1421807 0.039027648 0.1212954 0.025298795 -0.02951125 -8.1421807 0 1544200 -8.1421807 -8.1421807 0.0015469617 0.0072290139 0.0084053041 -0.010993433 -8.1421807 0 1544300 -8.1421807 -8.1421807 3.152118e-05 -6.9165392e-05 0.00057444574 -0.00041071681 -8.1421807 0 1544400 -8.1421807 -8.1421807 -3.4187947e-05 -0.00011603784 6.3721419e-05 -5.0247416e-05 -8.1421807 0 1544483 -8.1421807 -8.1421807 1.8095003e-07 1.22671e-06 -6.4866318e-07 -3.5196723e-08 -8.1421807 0 Loop time of 7.85177 on 1 procs for 467 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 = -8.14217715148 -8.14218071848 -8.14218071848 Force two-norm initial, final = 0.00689322 3.87177e-09 Force max component initial, final = 0.00672581 3.31159e-09 Final line search alpha, max atom move = 1 3.31159e-09 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3177 | 7.3177 | 7.3177 | 0.0 | 93.20 Neigh | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.28 Comm | 0.11518 | 0.11518 | 0.11518 | 0.0 | 1.47 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.01 Other | | 0.396 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1544483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544483 -8.1423825 -8.1423825 -0.42290034 0.0864003 0.030236589 -1.3853379 -8.1423825 0 1544500 -8.1423835 -8.1423835 -0.063439832 -0.23420313 -0.18963498 0.23351862 -8.1423835 0 1544600 -8.1423836 -8.1423836 -0.0043531031 -0.0081157094 -0.0090898705 0.0041462705 -8.1423836 0 1544700 -8.1423836 -8.1423836 -0.0016094356 -0.0018330191 -0.0021626989 -0.0008325889 -8.1423836 0 1544800 -8.1423836 -8.1423836 -0.00020054806 -0.00018067428 -0.00022529472 -0.00019567517 -8.1423836 0 1544840 -8.1423836 -8.1423836 0.00083170045 0.00070730405 0.0012975784 0.00049021892 -8.1423836 0 Loop time of 5.98722 on 1 procs for 357 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 = -8.1423825256 -8.14238364795 -8.14238364795 Force two-norm initial, final = 0.00381882 4.21072e-06 Force max component initial, final = 0.0037398 3.5028e-06 Final line search alpha, max atom move = 1 3.5028e-06 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7969 | 5.7969 | 5.7969 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 0.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.01 Other | | 0.176 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1544840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544840 -8.1431367 -8.1431367 -1.6140525 0.35825292 -0.016442451 -5.1839679 -8.1431367 0 1544900 -8.143152 -8.143152 -0.084239496 -0.066221018 -0.17926322 -0.0072342532 -8.143152 0 1545000 -8.1431526 -8.1431526 -0.028297013 -0.024960438 0.00027287531 -0.060203475 -8.1431526 0 1545100 -8.1431527 -8.1431527 0.0058803069 -0.0035426944 0.032535433 -0.011351818 -8.1431527 0 1545200 -8.1431527 -8.1431527 0.0041704604 0.0080819987 0.0034361836 0.00099319897 -8.1431527 0 1545300 -8.1431527 -8.1431527 0.00020929381 0.0001359889 6.0116739e-05 0.0004317758 -8.1431527 0 1545400 -8.1431527 -8.1431527 8.9570135e-07 1.853667e-06 2.0008242e-06 -1.1673872e-06 -8.1431527 0 1545427 -8.1431527 -8.1431527 -4.0347905e-06 -4.7003491e-07 -8.2299267e-06 -3.4044098e-06 -8.1431527 0 Loop time of 9.92625 on 1 procs for 587 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 = -8.14313669116 -8.14315270497 -8.14315270497 Force two-norm initial, final = 0.0142929 2.4212e-08 Force max component initial, final = 0.0139941 2.22146e-08 Final line search alpha, max atom move = 1 2.22146e-08 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3043 | 9.3043 | 9.3043 | 0.0 | 93.73 Neigh | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 1.59 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 0.461 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1545427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545427 -8.1444511 -8.1444511 -2.7912636 0.5991515 -0.058350135 -8.9145922 -8.1444511 0 1545500 -8.1444952 -8.1444952 -0.43848355 -0.40191428 0.00045399124 -0.91399037 -8.1444952 0 1545600 -8.1444985 -8.1444985 0.24119527 0.20218415 0.36505156 0.1563501 -8.1444985 0 1545700 -8.1444993 -8.1444993 -0.025941807 -0.11776026 0.021699986 0.01823485 -8.1444993 0 1545800 -8.1444994 -8.1444994 -0.036194084 -0.026659554 -0.028718791 -0.053203907 -8.1444994 0 1545900 -8.1444994 -8.1444994 -0.013856499 -0.028172713 -0.017788085 0.0043912997 -8.1444994 0 1546000 -8.1444994 -8.1444994 0.0049724159 -0.003843589 0.019627694 -0.00086685718 -8.1444994 0 1546100 -8.1444994 -8.1444994 0.0067480269 0.010627117 0.0020188277 0.0075981363 -8.1444994 0 1546151 -8.1444994 -8.1444994 -6.2139399e-05 9.7883294e-05 2.0492221e-05 -0.00030479371 -8.1444994 0 Loop time of 12.1164 on 1 procs for 724 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 = -8.14445114541 -8.14449939161 -8.14449939161 Force two-norm initial, final = 0.0245757 1.41128e-06 Force max component initial, final = 0.0240625 8.227e-07 Final line search alpha, max atom move = 1 8.227e-07 Iterations, force evaluations = 724 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 90.80 Neigh | 0.0053723 | 0.0053723 | 0.0053723 | 0.0 | 0.04 Comm | 0.34381 | 0.34381 | 0.34381 | 0.0 | 2.84 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.01 Other | | 0.7633 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 1546151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546151 -8.1463477 -8.1463477 -3.981289 0.79227775 -0.099715227 -12.63643 -8.1463477 0 1546200 -8.1464428 -8.1464428 -0.15350175 -0.90985611 -0.06498454 0.51433539 -8.1464428 0 1546300 -8.1464464 -8.1464464 -0.014250066 -0.011486041 -0.019932777 -0.011331378 -8.1464464 0 1546400 -8.1464464 -8.1464464 -0.0065416212 0.014253998 0.0032827124 -0.037161574 -8.1464464 0 1546500 -8.1464464 -8.1464464 0.0045962975 0.0058406005 0.0087403821 -0.00079209004 -8.1464464 0 1546572 -8.1464464 -8.1464464 0.00061607582 0.00095242193 0.00039858945 0.00049721609 -8.1464464 0 Loop time of 7.02395 on 1 procs for 421 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 = -8.1463477475 -8.14644643405 -8.14644643405 Force two-norm initial, final = 0.0348231 3.1301e-06 Force max component initial, final = 0.0341028 2.56971e-06 Final line search alpha, max atom move = 1 2.56971e-06 Iterations, force evaluations = 421 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6429 | 6.6429 | 6.6429 | 0.0 | 94.57 Neigh | 0.028786 | 0.028786 | 0.028786 | 0.0 | 0.41 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 1.56 Output | 0.020538 | 0.020538 | 0.020538 | 0.0 | 0.29 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.01 Other | | 0.2211 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 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 : 1546572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546572 -8.1488646 -8.1488646 -5.1730088 0.96760266 -0.12867445 -16.357955 -8.1488646 0 1546600 -8.1490125 -8.1490125 3.1521682 3.1657743 3.7100753 2.5806552 -8.1490125 0 1546700 -8.1490318 -8.1490318 0.13579064 0.24653654 -0.33449766 0.49533305 -8.1490318 0 1546800 -8.1490324 -8.1490324 0.10806108 0.14720579 0.045487047 0.13149041 -8.1490324 0 1546900 -8.1490325 -8.1490325 0.039159935 0.084833803 0.016771518 0.015874484 -8.1490325 0 1547000 -8.1490325 -8.1490325 0.016391085 0.015409973 0.022750208 0.011013072 -8.1490325 0 1547100 -8.1490326 -8.1490326 0.00066288646 -0.0038283382 0.0093064204 -0.0034894229 -8.1490326 0 1547137 -8.1490326 -8.1490326 -9.7628806e-07 -0.00015999477 0.00012394755 3.3118354e-05 -8.1490326 0 Loop time of 9.47529 on 1 procs for 565 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 = -8.14886461137 -8.1490325527 -8.1490325527 Force two-norm initial, final = 0.0450636 7.78685e-07 Force max component initial, final = 0.0441356 4.31539e-07 Final line search alpha, max atom move = 1 4.31539e-07 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8566 | 8.8566 | 8.8566 | 0.0 | 93.47 Neigh | 0.024507 | 0.024507 | 0.024507 | 0.0 | 0.26 Comm | 0.15039 | 0.15039 | 0.15039 | 0.0 | 1.59 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.23 Other | | 0.4218 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1547137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547137 -8.1520465 -8.1520465 -6.3868809 1.0569865 -0.15010707 -20.067522 -8.1520465 0 1547200 -8.1522966 -8.1522966 -0.076242385 -0.016262946 0.04763657 -0.26010078 -8.1522966 0 1547300 -8.1523037 -8.1523037 0.077825045 -0.0083516338 0.12248704 0.11933972 -8.1523037 0 1547400 -8.1523038 -8.1523038 -0.054921372 0.030306206 -0.11347017 -0.081600155 -8.1523038 0 1547500 -8.1523038 -8.1523038 0.0011786549 0.019498174 0.0054813112 -0.021443521 -8.1523038 0 1547600 -8.1523038 -8.1523038 0.00040699296 0.003864878 -0.0096969857 0.0070530866 -8.1523038 0 1547700 -8.1523038 -8.1523038 -0.0055740216 -0.0074299609 -0.0073422114 -0.0019498924 -8.1523038 0 1547800 -8.1523038 -8.1523038 -0.00030904337 -0.00011210315 -0.00031901847 -0.00049600849 -8.1523038 0 1547891 -8.1523038 -8.1523038 1.1814614e-07 3.7832345e-07 5.8097624e-07 -6.0486128e-07 -8.1523038 0 Loop time of 12.679 on 1 procs for 754 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15204646166 -8.15230384217 -8.15230384217 Force two-norm initial, final = 0.055258 1.21021e-08 Force max component initial, final = 0.0541274 2.27799e-09 Final line search alpha, max atom move = 0.5 1.13899e-09 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.477 | 11.477 | 11.477 | 0.0 | 90.52 Neigh | 0.048789 | 0.048789 | 0.048789 | 0.0 | 0.38 Comm | 0.16142 | 0.16142 | 0.16142 | 0.0 | 1.27 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.16 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.18 Other | | 0.9494 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1547891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547891 -8.1559454 -8.1559454 -7.6008461 1.0456371 -0.13729629 -23.710879 -8.1559454 0 1547900 -8.156218 -8.156218 -14.848632 -18.696203 -13.101114 -12.74858 -8.156218 0 1548000 -8.1563103 -8.1563103 -0.23810177 -0.24834678 -0.18201656 -0.28394197 -8.1563103 0 1548100 -8.1563109 -8.1563109 -0.13668133 -0.19678103 -0.1002185 -0.11304446 -8.1563109 0 1548200 -8.1563113 -8.1563113 -0.063303074 -0.087290078 -0.012358932 -0.090260212 -8.1563113 0 1548300 -8.1563116 -8.1563116 -0.034807823 0.021458527 -0.09662127 -0.029260725 -8.1563116 0 1548400 -8.1563117 -8.1563117 -0.010575403 -0.027423069 0.0077935804 -0.012096722 -8.1563117 0 1548500 -8.1563117 -8.1563117 -0.0016295952 0.00046017192 -0.0040466142 -0.0013023435 -8.1563117 0 1548568 -8.1563117 -8.1563117 -1.8356339e-05 -2.7421191e-05 -5.7727319e-06 -2.1875094e-05 -8.1563117 0 Loop time of 11.4668 on 1 procs for 677 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 = -8.15594541659 -8.15631166044 -8.15631166044 Force two-norm initial, final = 0.0652613 1.78688e-07 Force max component initial, final = 0.0639298 7.38967e-08 Final line search alpha, max atom move = 1 7.38967e-08 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 90.00 Neigh | 0.090919 | 0.090919 | 0.090919 | 0.0 | 0.79 Comm | 0.21052 | 0.21052 | 0.21052 | 0.0 | 1.84 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 0.8438 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 17 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 : 1548568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548568 -8.1606055 -8.1606055 -8.8052424 0.88837217 -0.07595706 -27.228142 -8.1606055 0 1548600 -8.1610611 -8.1610611 0.16936862 -0.014756505 0.30213776 0.2207246 -8.1610611 0 1548700 -8.1610941 -8.1610941 -0.012641873 0.11051655 0.19381074 -0.3422529 -8.1610941 0 1548800 -8.1610971 -8.1610971 0.025673841 -0.1412471 -0.33614995 0.55441857 -8.1610971 0 1548900 -8.1610981 -8.1610981 -0.0028827768 -0.071506568 0.030055008 0.03280323 -8.1610981 0 1549000 -8.1610985 -8.1610985 0.030379418 0.16316801 -0.030322026 -0.04170773 -8.1610985 0 1549100 -8.1610985 -8.1610985 -0.0026179385 -0.0017287077 -0.0037135245 -0.0024115832 -8.1610985 0 1549200 -8.1610985 -8.1610985 0.0023296322 0.0009112229 0.0025338929 0.0035437808 -8.1610985 0 1549300 -8.1610985 -8.1610985 -1.4799614e-05 6.2685438e-06 -1.1691686e-05 -3.8975702e-05 -8.1610985 0 1549325 -8.1610985 -8.1610985 -5.2678841e-07 3.2679252e-05 -4.7497094e-05 1.3237477e-05 -8.1610985 0 Loop time of 12.8086 on 1 procs for 757 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16060554649 -8.16109854137 -8.16109854137 Force two-norm initial, final = 0.07491 4.61836e-07 Force max component initial, final = 0.0733796 1.27945e-07 Final line search alpha, max atom move = 0.5 6.39726e-08 Iterations, force evaluations = 757 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.662 | 11.662 | 11.662 | 0.0 | 91.05 Neigh | 0.028163 | 0.028163 | 0.028163 | 0.0 | 0.22 Comm | 0.33621 | 0.33621 | 0.33621 | 0.0 | 2.62 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.7801 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 18 Dangerous builds = 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 : 1549325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549325 -8.1660531 -8.1660531 -9.978855 0.52809817 0.05098679 -30.51565 -8.1660531 0 1549400 -8.166673 -8.166673 -0.11446113 -0.50172033 -0.48592081 0.64425775 -8.166673 0 1549500 -8.1666856 -8.1666856 0.02180499 0.072475394 0.044970806 -0.052031229 -8.1666856 0 1549600 -8.1666859 -8.1666859 0.004067104 0.0093911749 -0.018689463 0.0214996 -8.1666859 0 1549700 -8.166686 -8.166686 0.0038747442 0.028796044 -0.0089371441 -0.0082346677 -8.166686 0 1549800 -8.166686 -8.166686 -0.032700286 -0.018311684 -0.045999496 -0.033789677 -8.166686 0 1549900 -8.166686 -8.166686 -0.0014752969 -0.00057997737 -0.0029001157 -0.00094579758 -8.166686 0 1550000 -8.166686 -8.166686 -4.3358646e-05 -0.0010146363 9.3979502e-05 0.00079058084 -8.166686 0 1550031 -8.166686 -8.166686 -3.9540552e-07 -4.4675965e-07 -1.161558e-07 -6.233011e-07 -8.166686 0 Loop time of 11.9537 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1660531203 -8.16668600108 -8.16668600108 Force two-norm initial, final = 0.0839256 9.78965e-08 Force max component initial, final = 0.0821967 2.14236e-08 Final line search alpha, max atom move = 0.5 1.07118e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 93.27 Neigh | 0.1035 | 0.1035 | 0.1035 | 0.0 | 0.87 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 2.03 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.01 Other | | 0.4566 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550031 -8.1722729 -8.1722729 -11.047358 -0.09334355 0.28791744 -33.336648 -8.1722729 0 1550100 -8.1730169 -8.1730169 -0.51196831 -1.2248889 0.59394793 -0.90496399 -8.1730169 0 1550200 -8.1730436 -8.1730436 0.065289562 0.042347058 0.042113377 0.11140825 -8.1730436 0 1550300 -8.1730438 -8.1730438 0.039651779 0.055537908 0.031407544 0.032009885 -8.1730438 0 1550400 -8.1730439 -8.1730439 0.00048744235 0.0020247455 0.0012890952 -0.0018515136 -8.1730439 0 1550500 -8.1730439 -8.1730439 -0.0027157018 -0.010505477 0.013324507 -0.010966136 -8.1730439 0 1550600 -8.1730439 -8.1730439 0.00033487949 0.00039469395 0.00026127298 0.00034867155 -8.1730439 0 1550646 -8.1730439 -8.1730439 -9.5837438e-05 -8.8424726e-06 -0.00037683289 9.816305e-05 -8.1730439 0 Loop time of 10.604 on 1 procs for 615 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 = -8.17227287125 -8.17304393468 -8.17304393468 Force two-norm initial, final = 0.0916797 1.06251e-06 Force max component initial, final = 0.0897435 1.01389e-06 Final line search alpha, max atom move = 1 1.01389e-06 Iterations, force evaluations = 615 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8634 | 9.8634 | 9.8634 | 0.0 | 93.02 Neigh | 0.16641 | 0.16641 | 0.16641 | 0.0 | 1.57 Comm | 0.20586 | 0.20586 | 0.20586 | 0.0 | 1.94 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.21 Other | | 0.3463 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1550646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550646 -8.1791583 -8.1791583 -11.917073 -1.1457006 0.697717 -35.303236 -8.1791583 0 1550700 -8.1800026 -8.1800026 0.4710858 1.9628702 -0.88856763 0.33895482 -8.1800026 0 1550800 -8.1800297 -8.1800297 -0.29198464 -1.1206627 0.49353576 -0.24882699 -8.1800297 0 1550900 -8.1800358 -8.1800358 -0.011756226 0.30899223 -0.27637775 -0.067883162 -8.1800358 0 1551000 -8.1800391 -8.1800391 0.20220527 0.2402025 0.2678134 0.098599912 -8.1800391 0 1551100 -8.1800403 -8.1800403 -0.017102962 -0.031059418 -0.042459671 0.022210205 -8.1800403 0 1551200 -8.1800403 -8.1800403 -0.00071134888 0.00018793411 -0.00072436961 -0.0015976111 -8.1800403 0 1551263 -8.1800403 -8.1800403 9.7418393e-05 0.00025532877 0.00058572793 -0.00054880151 -8.1800403 0 Loop time of 9.95517 on 1 procs for 617 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 = -8.17915834842 -8.18004031796 -8.18004031796 Force two-norm initial, final = 0.0971615 2.36734e-06 Force max component initial, final = 0.0949787 1.57491e-06 Final line search alpha, max atom move = 1 1.57491e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3162 | 9.3162 | 9.3162 | 0.0 | 93.58 Neigh | 0.09781 | 0.09781 | 0.09781 | 0.0 | 0.98 Comm | 0.13512 | 0.13512 | 0.13512 | 0.0 | 1.36 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.01 Other | | 0.4044 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 24 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 : 1551263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551263 -8.1864497 -8.1864497 -12.285181 -2.4757673 1.3747521 -35.754529 -8.1864497 0 1551300 -8.187317 -8.187317 -1.7717333 -1.6788222 -1.2967046 -2.339673 -8.187317 0 1551400 -8.1873663 -8.1873663 0.094558161 0.0077586736 -0.22142005 0.49733586 -8.1873663 0 1551500 -8.1873696 -8.1873696 -0.35116491 -0.09864739 -0.48205685 -0.47279049 -8.1873696 0 1551600 -8.18737 -8.18737 -0.090018684 -0.14724869 -0.0013447335 -0.12146263 -8.18737 0 1551700 -8.1873702 -8.1873702 0.059215976 0.064222121 0.06853655 0.044889258 -8.1873702 0 1551800 -8.1873702 -8.1873702 -0.0037701254 -0.0035550572 -0.00081995135 -0.0069353676 -8.1873702 0 1551900 -8.1873702 -8.1873702 0.00024779089 0.00019719777 0.00010540127 0.00044077364 -8.1873702 0 1551972 -8.1873702 -8.1873702 6.1833249e-08 2.7478287e-06 1.697187e-06 -4.2595159e-06 -8.1873702 0 Loop time of 11.4499 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.186449715 -8.18737017853 -8.18737017853 Force two-norm initial, final = 0.0986466 4.6681e-08 Force max component initial, final = 0.0961312 1.14533e-08 Final line search alpha, max atom move = 0.5 5.72666e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 90.45 Neigh | 0.12589 | 0.12589 | 0.12589 | 0.0 | 1.10 Comm | 0.24916 | 0.24916 | 0.24916 | 0.0 | 2.18 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.19 Other | | 0.6962 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 Neighbor list builds = 42 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 : 1551972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551972 -8.1936529 -8.1936529 -11.839436 -4.103135 2.4256187 -33.840792 -8.1936529 0 1552000 -8.1943931 -8.1943931 -5.7992757 -16.879034 1.4125835 -1.9313763 -8.1943931 0 1552100 -8.1944775 -8.1944775 0.12085458 0.30341 0.029320571 0.029833185 -8.1944775 0 1552200 -8.1944811 -8.1944811 0.2009156 0.19860974 0.25202142 0.15211564 -8.1944811 0 1552300 -8.1944861 -8.1944861 -0.031457979 -0.021532387 -0.11576383 0.04292228 -8.1944861 0 1552400 -8.194487 -8.194487 -0.0092791878 0.057700343 -0.061369211 -0.024168696 -8.194487 0 1552500 -8.194487 -8.194487 -0.0022656156 0.016917809 -0.012062815 -0.01165184 -8.194487 0 1552600 -8.194487 -8.194487 -0.00061432132 0.0049538591 -0.0028238804 -0.0039729427 -8.194487 0 1552700 -8.194487 -8.194487 0.0019127228 0.01120094 -0.01701336 0.011550588 -8.194487 0 1552800 -8.194487 -8.194487 -7.7492182e-05 -0.00017340188 7.2638824e-05 -0.00013171349 -8.194487 0 1552900 -8.194487 -8.194487 0.00023650858 0.00023677561 0.00025116795 0.00022158218 -8.194487 0 1553000 -8.194487 -8.194487 -3.1306662e-08 1.4506845e-08 -9.8426291e-08 -1.000054e-08 -8.194487 0 1553029 -8.194487 -8.194487 -5.4559364e-10 -9.7699798e-10 2.2517466e-10 -8.8495759e-10 -8.194487 0 Loop time of 16.9514 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19365286246 -8.1944869964 -8.1944869964 Force two-norm initial, final = 0.0939878 2.11925e-10 Force max component initial, final = 0.0909286 4.66872e-11 Final line search alpha, max atom move = 0.5 2.33436e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.947 | 15.947 | 15.947 | 0.0 | 94.08 Neigh | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.89 Comm | 0.25758 | 0.25758 | 0.25758 | 0.0 | 1.52 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 0.01 Other | | 0.5929 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1553029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553029 -8.199995 -8.199995 -10.211961 -5.8862321 3.9291838 -28.678835 -8.199995 0 1553100 -8.2005812 -8.2005812 1.6121384 2.5109058 1.411788 0.91372126 -8.2005812 0 1553200 -8.2005916 -8.2005916 -0.56567955 -0.091020638 -0.71697231 -0.88904572 -8.2005916 0 1553300 -8.2005934 -8.2005934 -0.32001695 -0.40405052 -0.17872578 -0.37727455 -8.2005934 0 1553400 -8.2005953 -8.2005953 -0.052134522 -0.097052846 -0.1003235 0.040972783 -8.2005953 0 1553500 -8.2005955 -8.2005955 0.0044994809 0.015944895 0.011054069 -0.013500521 -8.2005955 0 1553600 -8.2005955 -8.2005955 -0.018856799 -0.026302868 -0.02075824 -0.0095092883 -8.2005955 0 1553700 -8.2005955 -8.2005955 0.0097601944 0.005763484 0.0060589893 0.01745811 -8.2005955 0 1553800 -8.2005955 -8.2005955 0.0011131519 0.0085045634 -0.000541431 -0.0046236766 -8.2005955 0 1553900 -8.2005955 -8.2005955 2.9145791e-05 -0.00040289402 3.3676851e-05 0.00045665454 -8.2005955 0 1553906 -8.2005955 -8.2005955 -0.00074259053 -0.00080225296 -0.00077186568 -0.00065365295 -8.2005955 0 Loop time of 14.1027 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 = -8.1999949668 -8.20059548482 -8.20059548482 Force two-norm initial, final = 0.0811903 3.46802e-06 Force max component initial, final = 0.0770147 2.15336e-06 Final line search alpha, max atom move = 1 2.15336e-06 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.11 | 13.11 | 13.11 | 0.0 | 92.96 Neigh | 0.061916 | 0.061916 | 0.061916 | 0.0 | 0.44 Comm | 0.23419 | 0.23419 | 0.23419 | 0.0 | 1.66 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0020454 | 0.0020454 | 0.0020454 | 0.0 | 0.01 Other | | 0.6941 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1553906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553906 -8.2045467 -8.2045467 -7.1885738 -7.4634837 5.8221903 -19.924428 -8.2045467 0 1554000 -8.2048344 -8.2048344 0.64474618 1.4743381 0.43406016 0.02584032 -8.2048344 0 1554100 -8.2048354 -8.2048354 -0.010425938 0.054294016 -0.050421891 -0.035149937 -8.2048354 0 1554200 -8.2048355 -8.2048355 -0.015499329 -0.009154683 -0.025556204 -0.011787102 -8.2048355 0 1554286 -8.2048355 -8.2048355 0.00053202307 3.6303862e-05 0.00064981216 0.00090995318 -8.2048355 0 Loop time of 6.1262 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20454665904 -8.20483545903 -8.20483545903 Force two-norm initial, final = 0.0604625 4.10496e-06 Force max component initial, final = 0.0534809 2.44273e-06 Final line search alpha, max atom move = 1 2.44273e-06 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6735 | 5.6735 | 5.6735 | 0.0 | 92.61 Neigh | 0.067766 | 0.067766 | 0.067766 | 0.0 | 1.11 Comm | 0.076194 | 0.076194 | 0.076194 | 0.0 | 1.24 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.01 Other | | 0.3078 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1554286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554286 -8.2066234 -8.2066234 -3.2894375 -8.6841295 7.7013167 -8.8854998 -8.2066234 0 1554300 -8.2066746 -8.2066746 -0.49505373 -1.2159137 -2.5851419 2.3158944 -8.2066746 0 1554400 -8.206683 -8.206683 -0.32264986 -0.41713111 -0.097400433 -0.45341802 -8.206683 0 1554500 -8.2066834 -8.2066834 -0.017277804 -0.096089964 -0.003176569 0.04743312 -8.2066834 0 1554600 -8.2066835 -8.2066835 0.041944456 0.010560129 0.052231868 0.06304137 -8.2066835 0 1554700 -8.2066835 -8.2066835 0.0022684454 0.0074392813 0.0067133643 -0.0073473093 -8.2066835 0 1554800 -8.2066835 -8.2066835 0.00026982527 0.001385523 0.00084614973 -0.001422197 -8.2066835 0 1554881 -8.2066835 -8.2066835 -2.213223e-05 1.7356037e-05 3.0415474e-05 -0.0001141682 -8.2066835 0 Loop time of 9.43863 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20662336457 -8.20668346954 -8.20668346954 Force two-norm initial, final = 0.0396086 3.58365e-07 Force max component initial, final = 0.0238432 3.0637e-07 Final line search alpha, max atom move = 1 3.0637e-07 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.891 | 8.891 | 8.891 | 0.0 | 94.20 Neigh | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.01 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 1.44 Output | 0.01651 | 0.01651 | 0.01651 | 0.0 | 0.17 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.02 Other | | 0.3921 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1554881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554881 -8.2062509 -8.2062509 0.76376123 -8.9122628 9.0176016 2.1859449 -8.2062509 0 1554900 -8.2062597 -8.2062597 -0.24156622 -0.011042379 -0.60262595 -0.11103035 -8.2062597 0 1555000 -8.2062603 -8.2062603 -0.033506256 -0.099752651 -0.094078412 0.093312294 -8.2062603 0 1555100 -8.2062604 -8.2062604 -0.0065557618 -0.0085515842 -0.0017669212 -0.0093487799 -8.2062604 0 1555200 -8.2062604 -8.2062604 -0.00036224494 -0.0005156682 -0.00050309598 -6.7970621e-05 -8.2062604 0 1555279 -8.2062604 -8.2062604 0.00050955975 0.00053289072 0.00025976928 0.00073601924 -8.2062604 0 Loop time of 6.32693 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20625088626 -8.2062603594 -8.2062603594 Force two-norm initial, final = 0.0345453 2.5572e-06 Force max component initial, final = 0.0241945 1.97473e-06 Final line search alpha, max atom move = 1 1.97473e-06 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.994 | 5.994 | 5.994 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067566 | 0.067566 | 0.067566 | 0.0 | 1.07 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.01 Other | | 0.2643 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 1555279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555279 -8.2074199 -8.2074199 -2.1542253 -0.38143462 -0.28283386 -5.7984073 -8.2074199 0 1555300 -8.2074404 -8.2074404 -0.2174944 0.10759626 0.77154035 -1.5316198 -8.2074404 0 1555400 -8.2074429 -8.2074429 -0.08199003 -0.11978507 -0.001541884 -0.12464314 -8.2074429 0 1555500 -8.207443 -8.207443 -0.015599604 -0.0018686308 -0.049462058 0.0045318764 -8.207443 0 1555600 -8.207443 -8.207443 0.0040473036 -0.0034190237 0.0078436768 0.0077172577 -8.207443 0 1555700 -8.207443 -8.207443 0.006200567 -0.011819139 0.0050591074 0.025361732 -8.207443 0 1555784 -8.207443 -8.207443 5.4188831e-05 9.3643678e-05 2.6239734e-06 6.6298841e-05 -8.207443 0 Loop time of 8.0253 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20741987071 -8.20744300199 -8.20744300199 Force two-norm initial, final = 0.0160154 4.854e-07 Force max component initial, final = 0.0155577 2.51233e-07 Final line search alpha, max atom move = 1 2.51233e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5646 | 7.5646 | 7.5646 | 0.0 | 94.26 Neigh | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.02 Comm | 0.059374 | 0.059374 | 0.059374 | 0.0 | 0.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.3987 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 1555784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555784 -8.2055311 -8.2055311 3.5833869 -8.5298847 9.8146785 9.465367 -8.2055311 0 1555800 -8.2055821 -8.2055821 0.81696187 0.86504088 0.59114063 0.9947041 -8.2055821 0 1555900 -8.2055933 -8.2055933 -0.056302401 -0.18981713 0.092567014 -0.071657091 -8.2055933 0 1556000 -8.2055946 -8.2055946 0.027805643 0.045669051 0.086675591 -0.048927713 -8.2055946 0 1556100 -8.2055947 -8.2055947 0.022767547 0.026362668 -0.0035919857 0.045531958 -8.2055947 0 1556200 -8.2055947 -8.2055947 -0.0012171481 0.0061161014 -0.017620169 0.0078526235 -8.2055947 0 1556300 -8.2055947 -8.2055947 7.4668647e-07 -0.00013985328 0.00022748513 -8.5391788e-05 -8.2055947 0 1556400 -8.2055947 -8.2055947 -9.69393e-06 -3.4745706e-05 -1.6255847e-05 2.1919763e-05 -8.2055947 0 1556490 -8.2055947 -8.2055947 1.0074745e-07 9.0075669e-08 -4.2114361e-08 2.5428104e-07 -8.2055947 0 Loop time of 11.2477 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20553110093 -8.20559473759 -8.20559473759 Force two-norm initial, final = 0.0435475 1.25192e-08 Force max component initial, final = 0.0263316 2.17585e-09 Final line search alpha, max atom move = 0.5 1.08792e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 94.34 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 0.22 Comm | 0.12414 | 0.12414 | 0.12414 | 0.0 | 1.10 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.01 Other | | 0.486 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1556490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556490 -8.2026913 -8.2026913 5.385971 -7.40866 9.2509086 14.315664 -8.2026913 0 1556500 -8.2027861 -8.2027861 -0.84138313 -1.9083048 0.7626045 -1.3784491 -8.2027861 0 1556600 -8.2028245 -8.2028245 0.061709129 0.06255794 0.096319311 0.026250138 -8.2028245 0 1556700 -8.2028246 -8.2028246 -0.048967926 -0.037861819 -0.089591138 -0.01945082 -8.2028246 0 1556800 -8.2028246 -8.2028246 1.2711071e-05 -0.00019070735 5.0162438e-05 0.00017867812 -8.2028246 0 1556845 -8.2028246 -8.2028246 -3.4798467e-09 -4.4288942e-06 4.4597586e-06 -4.1304003e-08 -8.2028246 0 Loop time of 5.67963 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 = -8.20269126806 -8.20282461672 -8.20282461672 Force two-norm initial, final = 0.0506538 1.95991e-07 Force max component initial, final = 0.0384123 4.25733e-08 Final line search alpha, max atom move = 0.5 2.12866e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3444 | 5.3444 | 5.3444 | 0.0 | 94.10 Neigh | 0.027149 | 0.027149 | 0.027149 | 0.0 | 0.48 Comm | 0.087316 | 0.087316 | 0.087316 | 0.0 | 1.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.01 Other | | 0.2198 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1556845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556845 -8.1996565 -8.1996565 5.8888293 -6.0784633 8.0631978 15.681754 -8.1996565 0 1556900 -8.1998056 -8.1998056 0.23209491 0.33748817 0.093413088 0.26538348 -8.1998056 0 1557000 -8.199812 -8.199812 0.010000523 0.011447267 0.0074543977 0.011099904 -8.199812 0 1557100 -8.1998121 -8.1998121 -1.7500457e-05 -0.00024250012 -0.00011504466 0.0003050434 -8.1998121 0 1557200 -8.1998121 -8.1998121 2.3495526e-05 3.0968685e-05 2.0767467e-05 1.8750426e-05 -8.1998121 0 1557215 -8.1998121 -8.1998121 3.1416449e-06 1.2245523e-05 -2.4652899e-05 2.1832311e-05 -8.1998121 0 Loop time of 5.89163 on 1 procs for 370 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 = -8.19965651776 -8.19981206677 -8.19981206677 Force two-norm initial, final = 0.0509878 2.22638e-07 Force max component initial, final = 0.0420862 6.61703e-08 Final line search alpha, max atom move = 0.5 3.30851e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3956 | 5.3956 | 5.3956 | 0.0 | 91.58 Neigh | 0.067864 | 0.067864 | 0.067864 | 0.0 | 1.15 Comm | 0.095998 | 0.095998 | 0.095998 | 0.0 | 1.63 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.3312 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1557215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557215 -8.1968964 -8.1968964 5.4954915 -4.7062806 6.5867904 14.605965 -8.1968964 0 1557300 -8.1970288 -8.1970288 -0.13270634 0.061492098 -0.12015035 -0.33946076 -8.1970288 0 1557400 -8.1970296 -8.1970296 -0.0013604453 0.006371169 -0.00076515944 -0.0096873456 -8.1970296 0 1557500 -8.1970296 -8.1970296 -0.00025544981 0.0017080654 0.0012072654 -0.0036816803 -8.1970296 0 1557600 -8.1970296 -8.1970296 0.00027243936 0.00048938478 0.00041717921 -8.9245907e-05 -8.1970296 0 1557700 -8.1970296 -8.1970296 -4.4203755e-05 -8.2444184e-05 -7.806545e-05 2.7898368e-05 -8.1970296 0 1557800 -8.1970296 -8.1970296 9.5285261e-06 1.8990791e-05 1.6874146e-05 -7.279358e-06 -8.1970296 0 1557822 -8.1970296 -8.1970296 -1.1089432e-05 1.1772724e-05 2.4185715e-06 -4.7459593e-05 -8.1970296 0 Loop time of 9.62543 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 = -8.19689635948 -8.19702957468 -8.19702957468 Force two-norm initial, final = 0.0457154 1.31936e-07 Force max component initial, final = 0.0392077 1.27393e-07 Final line search alpha, max atom move = 1 1.27393e-07 Iterations, force evaluations = 607 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9049 | 8.9049 | 8.9049 | 0.0 | 92.51 Neigh | 0.044883 | 0.044883 | 0.044883 | 0.0 | 0.47 Comm | 0.17798 | 0.17798 | 0.17798 | 0.0 | 1.85 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.4961 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1557822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557822 -8.1946723 -8.1946723 4.4749671 -3.4321806 4.9233001 11.933782 -8.1946723 0 1557900 -8.1947591 -8.1947591 0.022460579 -0.085908797 0.010382756 0.14290778 -8.1947591 0 1558000 -8.1947611 -8.1947611 -7.80593e-05 -0.033539925 0.0096231914 0.023682556 -8.1947611 0 1558100 -8.1947611 -8.1947611 0.0030614612 -0.0068754044 0.0077084787 0.0083513092 -8.1947611 0 1558200 -8.1947612 -8.1947612 -0.00069018169 -0.002247471 0.0013991466 -0.0012222206 -8.1947612 0 1558300 -8.1947612 -8.1947612 0.00043629231 0.00060607593 0.00041283846 0.00028996256 -8.1947612 0 1558400 -8.1947612 -8.1947612 6.2515207e-05 -0.00060059663 0.00041491303 0.00037322922 -8.1947612 0 1558500 -8.1947612 -8.1947612 -0.00031687073 -0.00021987697 -0.00041264149 -0.00031809373 -8.1947612 0 1558530 -8.1947612 -8.1947612 1.3479929e-07 5.9902126e-06 4.8807924e-06 -1.0466607e-05 -8.1947612 0 Loop time of 11.2019 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19467226607 -8.19476115068 -8.19476115068 Force two-norm initial, final = 0.0365982 9.64052e-08 Force max component initial, final = 0.0320413 2.81011e-08 Final line search alpha, max atom move = 1 2.81011e-08 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 91.96 Neigh | 0.024415 | 0.024415 | 0.024415 | 0.0 | 0.22 Comm | 0.24349 | 0.24349 | 0.24349 | 0.0 | 2.17 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.01 Other | | 0.6308 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1558530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558530 -8.1931169 -8.1931169 3.1358391 -2.2559588 3.2764237 8.3870523 -8.1931169 0 1558600 -8.1931604 -8.1931604 -0.042655166 0.053858667 0.11045487 -0.29227903 -8.1931604 0 1558700 -8.1931613 -8.1931613 -0.00030586128 0.014131503 -0.0077059952 -0.0073430912 -8.1931613 0 1558800 -8.1931613 -8.1931613 0.0047889491 0.0086070234 -0.0035070802 0.0092669041 -8.1931613 0 1558852 -8.1931613 -8.1931613 0.00027824241 9.7622406e-06 0.00093176829 -0.00010680331 -8.1931613 0 Loop time of 5.09844 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19311686252 -8.1931612938 -8.1931612938 Force two-norm initial, final = 0.0254481 2.93293e-06 Force max component initial, final = 0.0225226 2.50244e-06 Final line search alpha, max atom move = 1 2.50244e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5769 | 4.5769 | 4.5769 | 0.0 | 89.77 Neigh | 0.003973 | 0.003973 | 0.003973 | 0.0 | 0.08 Comm | 0.15079 | 0.15079 | 0.15079 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.01 Other | | 0.366 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1558852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558852 -8.1922953 -8.1922953 1.664174 -1.1620578 1.69286 4.4617198 -8.1922953 0 1558900 -8.1923073 -8.1923073 -0.035184594 0.014074174 -0.25914889 0.13952093 -8.1923073 0 1559000 -8.1923081 -8.1923081 0.011593002 0.10606325 -0.12292228 0.051638037 -8.1923081 0 1559100 -8.1923081 -8.1923081 4.8379493e-05 0.0035320457 0.00049188426 -0.0038787915 -8.1923081 0 1559200 -8.1923081 -8.1923081 -0.00098179353 -0.0066739362 0.0058129158 -0.0020843602 -8.1923081 0 1559300 -8.1923081 -8.1923081 -2.8534349e-05 -0.00010331995 4.7600258e-05 -2.9883357e-05 -8.1923081 0 1559308 -8.1923081 -8.1923081 0.00018710986 8.8498552e-05 0.00031121105 0.00016161997 -8.1923081 0 Loop time of 7.18859 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1922952799 -8.19230813604 -8.19230813604 Force two-norm initial, final = 0.0134727 1.01215e-06 Force max component initial, final = 0.011983 8.35881e-07 Final line search alpha, max atom move = 1 8.35881e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4323 | 6.4323 | 6.4323 | 0.0 | 89.48 Neigh | 0.023055 | 0.023055 | 0.023055 | 0.0 | 0.32 Comm | 0.13514 | 0.13514 | 0.13514 | 0.0 | 1.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.041807 | 0.041807 | 0.041807 | 0.0 | 0.58 Other | | 0.5561 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1559308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559308 -8.1922348 -8.1922348 0.14790225 -0.12734401 0.15789165 0.4131591 -8.1922348 0 1559400 -8.1922349 -8.1922349 -0.00021544171 0.0019963126 -0.0014011626 -0.0012414751 -8.1922349 0 1559431 -8.1922349 -8.1922349 -0.00069960525 -0.00053831446 -0.00098750513 -0.00057299618 -8.1922349 0 Loop time of 1.95369 on 1 procs for 123 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19223478928 -8.19223493372 -8.19223493372 Force two-norm initial, final = 0.00127329 3.52926e-06 Force max component initial, final = 0.00110971 2.65238e-06 Final line search alpha, max atom move = 1 2.65238e-06 Iterations, force evaluations = 123 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7357 | 1.7357 | 1.7357 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 5.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Other | | 0.1113 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 1559431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559431 -8.1929378 -8.1929378 -1.3421878 0.87550626 -1.3351376 -3.566932 -8.1929378 0 1559500 -8.1929457 -8.1929457 -0.014043964 -0.038187806 -0.024940443 0.020996356 -8.1929457 0 1559600 -8.1929458 -8.1929458 -0.0028144379 -0.009955991 -0.0015108062 0.0030234835 -8.1929458 0 1559700 -8.1929458 -8.1929458 -0.0017668057 -0.0014856122 -0.00025542712 -0.0035593778 -8.1929458 0 1559800 -8.1929458 -8.1929458 0.00013482182 0.000212843 0.00019333999 -1.7175182e-06 -8.1929458 0 1559847 -8.1929458 -8.1929458 -4.7151723e-05 4.2331938e-05 2.6629198e-05 -0.00021041631 -8.1929458 0 Loop time of 6.54969 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 = -8.19293782302 -8.19294578139 -8.19294578139 Force two-norm initial, final = 0.0107014 5.88077e-07 Force max component initial, final = 0.00958056 5.6517e-07 Final line search alpha, max atom move = 1 5.6517e-07 Iterations, force evaluations = 416 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1154 | 6.1154 | 6.1154 | 0.0 | 93.37 Neigh | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.33 Comm | 0.092592 | 0.092592 | 0.092592 | 0.0 | 1.41 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.01 Other | | 0.3189 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1559847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559847 -8.1943827 -8.1943827 -2.7417731 1.8783123 -2.7958084 -7.3078234 -8.1943827 0 1559900 -8.1944165 -8.1944165 -0.10135152 -0.13073677 -0.12538294 -0.04793486 -8.1944165 0 1560000 -8.1944173 -8.1944173 0.0063842484 0.017116424 0.0018894602 0.00014686087 -8.1944173 0 1560100 -8.1944174 -8.1944174 -0.00098257872 -0.0019209144 0.001294793 -0.0023216148 -8.1944174 0 1560200 -8.1944174 -8.1944174 6.0378645e-06 -6.0821347e-05 6.4682671e-05 1.4252269e-05 -8.1944174 0 1560202 -8.1944174 -8.1944174 -2.059232e-07 -1.4754805e-07 -4.933062e-07 2.3084651e-08 -8.1944174 0 Loop time of 5.67634 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 = -8.19438270398 -8.1944173508 -8.1944173508 Force two-norm initial, final = 0.0220427 9.86152e-08 Force max component initial, final = 0.0196273 2.55583e-08 Final line search alpha, max atom move = 0.5 1.27791e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3583 | 5.3583 | 5.3583 | 0.0 | 94.40 Neigh | 0.067864 | 0.067864 | 0.067864 | 0.0 | 1.20 Comm | 0.070621 | 0.070621 | 0.070621 | 0.0 | 1.24 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.1786 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1560202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560202 -8.1965116 -8.1965116 -4.0059915 2.8703588 -4.2348668 -10.653466 -8.1965116 0 1560300 -8.1965843 -8.1965843 -0.34340712 -0.11468911 -0.48020194 -0.43533032 -8.1965843 0 1560400 -8.1965858 -8.1965858 -0.075522092 -0.091768475 0.0031878292 -0.13798563 -8.1965858 0 1560500 -8.1965864 -8.1965864 -0.037050079 0.037756396 -0.014830617 -0.13407602 -8.1965864 0 1560600 -8.1965866 -8.1965866 0.026943747 0.055745401 0.053573599 -0.02848776 -8.1965866 0 1560700 -8.1965867 -8.1965867 0.014612511 0.0093359714 0.016867406 0.017634156 -8.1965867 0 1560800 -8.1965867 -8.1965867 0.00086486577 -0.0015748442 0.00016010349 0.004009338 -8.1965867 0 1560900 -8.1965867 -8.1965867 -0.00088719314 -0.0021690049 -0.0014656934 0.00097311886 -8.1965867 0 1561000 -8.1965867 -8.1965867 0.00021986804 0.00025918386 0.00019555248 0.00020486779 -8.1965867 0 1561100 -8.1965867 -8.1965867 0.00088586642 0.00036008868 -0.00024288199 0.0025403926 -8.1965867 0 1561200 -8.1965867 -8.1965867 3.2184035e-05 2.2697835e-05 3.0133788e-05 4.3720482e-05 -8.1965867 0 1561279 -8.1965867 -8.1965867 -4.0917324e-06 1.259742e-06 -6.6454987e-06 -6.8894406e-06 -8.1965867 0 Loop time of 17.0543 on 1 procs for 1077 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 = -8.19651157998 -8.19658665731 -8.19658665731 Force two-norm initial, final = 0.032367 1.10362e-07 Force max component initial, final = 0.0286096 1.92983e-08 Final line search alpha, max atom move = 0.5 9.64915e-09 Iterations, force evaluations = 1077 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.861 | 15.861 | 15.861 | 0.0 | 93.00 Neigh | 0.042235 | 0.042235 | 0.042235 | 0.0 | 0.25 Comm | 0.29762 | 0.29762 | 0.29762 | 0.0 | 1.75 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.022792 | 0.022792 | 0.022792 | 0.0 | 0.13 Other | | 0.8308 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 1561279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561279 -8.199201 -8.199201 -5.0233827 3.8868854 -5.6627568 -13.294277 -8.199201 0 1561300 -8.199309 -8.199309 -1.516845 -1.4904496 -0.79071275 -2.2693726 -8.199309 0 1561400 -8.1993198 -8.1993198 0.031492323 0.028446798 0.15097845 -0.084948282 -8.1993198 0 1561500 -8.1993199 -8.1993199 -0.0053051768 -0.038622266 0.017802051 0.0049046836 -8.1993199 0 1561600 -8.1993199 -8.1993199 0.00010755477 -0.0004367737 0.00065981823 9.9619779e-05 -8.1993199 0 1561700 -8.1993199 -8.1993199 1.1642794e-05 0.00045079076 0.00016358817 -0.00057945054 -8.1993199 0 1561800 -8.1993199 -8.1993199 1.2548405e-06 3.3028652e-06 1.0271275e-06 -5.654711e-07 -8.1993199 0 1561846 -8.1993199 -8.1993199 2.8078863e-07 -1.8267033e-08 7.2725522e-07 1.333777e-07 -8.1993199 0 Loop time of 9.0382 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 = -8.19920096199 -8.19931989978 -8.19931989978 Force two-norm initial, final = 0.0409576 2.00237e-09 Force max component initial, final = 0.0356955 1.9524e-09 Final line search alpha, max atom move = 1 1.9524e-09 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4752 | 8.4752 | 8.4752 | 0.0 | 93.77 Neigh | 0.027241 | 0.027241 | 0.027241 | 0.0 | 0.30 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 1.37 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.017544 | 0.017544 | 0.017544 | 0.0 | 0.19 Other | | 0.3943 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1561846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561846 -8.2022243 -8.2022243 -5.5239791 5.0790623 -7.0233356 -14.627664 -8.2022243 0 1561900 -8.2023667 -8.2023667 -0.077168856 -0.28459939 -0.066062208 0.11915503 -8.2023667 0 1562000 -8.2023703 -8.2023703 0.16758972 -0.017268401 0.24555553 0.27448205 -8.2023703 0 1562100 -8.2023709 -8.2023709 -0.15865564 -0.25699913 -0.15917515 -0.059792623 -8.2023709 0 1562200 -8.2023714 -8.2023714 0.051882123 0.060770812 0.074555025 0.020320531 -8.2023714 0 1562300 -8.2023717 -8.2023717 0.0029456498 -0.0091356853 0.0014242995 0.016548335 -8.2023717 0 1562400 -8.2023717 -8.2023717 0.0038298592 0.0055489042 0.0017026357 0.0042380378 -8.2023717 0 1562500 -8.2023717 -8.2023717 -7.1966952e-05 0.0012253765 1.8976285e-05 -0.0014602537 -8.2023717 0 1562508 -8.2023717 -8.2023717 7.056638e-05 0.00032595515 -0.00054701719 0.00043276118 -8.2023717 0 Loop time of 10.5012 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20222434258 -8.20237165486 -8.20237165486 Force two-norm initial, final = 0.0464896 2.12987e-06 Force max component initial, final = 0.0392674 1.46825e-06 Final line search alpha, max atom move = 1 1.46825e-06 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.765 | 9.765 | 9.765 | 0.0 | 92.99 Neigh | 0.023105 | 0.023105 | 0.023105 | 0.0 | 0.22 Comm | 0.14356 | 0.14356 | 0.14356 | 0.0 | 1.37 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.01 Other | | 0.5678 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1562508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562508 -8.2051827 -8.2051827 -5.2772909 6.3796421 -8.1924347 -14.01908 -8.2051827 0 1562600 -8.2053161 -8.2053161 -0.079027228 0.37740746 -0.04377799 -0.57071115 -8.2053161 0 1562700 -8.205319 -8.205319 -0.24389752 -0.25267869 -0.43262787 -0.046385992 -8.205319 0 1562800 -8.2053198 -8.2053198 0.14878057 0.27262749 0.1458649 0.027849334 -8.2053198 0 1562900 -8.205321 -8.205321 0.04144198 -0.075016 0.01108723 0.18825471 -8.205321 0 1563000 -8.2053211 -8.2053211 -0.0016456871 -0.0010601727 -0.0029953122 -0.00088157639 -8.2053211 0 1563100 -8.2053211 -8.2053211 0.00018057576 4.0233865e-05 9.1951363e-05 0.00040954206 -8.2053211 0 1563163 -8.2053211 -8.2053211 -5.8510706e-06 -2.1141425e-05 -5.4425238e-06 9.0307371e-06 -8.2053211 0 Loop time of 10.4045 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20518267072 -8.20532108698 -8.20532108698 Force two-norm initial, final = 0.0475938 6.35349e-08 Force max component initial, final = 0.0376252 5.67169e-08 Final line search alpha, max atom move = 1 5.67169e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7331 | 9.7331 | 9.7331 | 0.0 | 93.55 Neigh | 0.10049 | 0.10049 | 0.10049 | 0.0 | 0.97 Comm | 0.13862 | 0.13862 | 0.13862 | 0.0 | 1.33 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.042276 | 0.042276 | 0.042276 | 0.0 | 0.41 Other | | 0.3898 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1563163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563163 -8.2074491 -8.2074491 -3.9739297 7.7024835 -9.0838254 -10.540447 -8.2074491 0 1563200 -8.2075256 -8.2075256 -1.2064203 -0.59521836 -1.1621112 -1.8619315 -8.2075256 0 1563300 -8.2075306 -8.2075306 0.011071634 0.014102881 0.01922634 -0.0001143195 -8.2075306 0 1563400 -8.2075306 -8.2075306 0.00058758917 -0.039158518 -0.007746702 0.048667987 -8.2075306 0 1563500 -8.2075306 -8.2075306 -0.0013409447 -0.00030741225 -0.0012492555 -0.0024661663 -8.2075306 0 1563600 -8.2075306 -8.2075306 8.1904586e-05 4.9554894e-05 6.1146076e-05 0.00013501279 -8.2075306 0 1563635 -8.2075306 -8.2075306 0.00017496318 0.00015855047 0.00015177935 0.00021455973 -8.2075306 0 Loop time of 7.50379 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20744905972 -8.20753062757 -8.20753062757 Force two-norm initial, final = 0.0431636 8.25506e-07 Force max component initial, final = 0.0282831 5.75755e-07 Final line search alpha, max atom move = 1 5.75755e-07 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1542 | 7.1542 | 7.1542 | 0.0 | 95.34 Neigh | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.29 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 1.48 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.01 Other | | 0.2153 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1563635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563635 -8.2081897 -8.2081897 -1.2263525 8.9394946 -9.3568753 -3.2616767 -8.2081897 0 1563700 -8.2082034 -8.2082034 -0.12379001 -0.090144899 -0.41459742 0.13337229 -8.2082034 0 1563800 -8.2082036 -8.2082036 -0.0076315412 0.019988036 -0.0006265338 -0.042256126 -8.2082036 0 1563900 -8.2082036 -8.2082036 -0.001851953 -0.0015280812 -0.004654266 0.00062648825 -8.2082036 0 1564000 -8.2082036 -8.2082036 8.9027447e-05 0.0011759677 0.00029890502 -0.0012077904 -8.2082036 0 1564100 -8.2082036 -8.2082036 0.0026469415 0.0011614144 0.0026606156 0.0041187946 -8.2082036 0 1564200 -8.2082036 -8.2082036 -0.00011384286 9.8659923e-05 -0.00047803959 3.7851078e-05 -8.2082036 0 1564204 -8.2082036 -8.2082036 0.00013270821 0.00034012696 -0.00013018348 0.00018818116 -8.2082036 0 Loop time of 9.05236 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20818971491 -8.20820362736 -8.20820362736 Force two-norm initial, final = 0.0358611 1.11705e-06 Force max component initial, final = 0.0251033 9.12219e-07 Final line search alpha, max atom move = 1 9.12219e-07 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5612 | 8.5612 | 8.5612 | 0.0 | 94.57 Neigh | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Comm | 0.16807 | 0.16807 | 0.16807 | 0.0 | 1.86 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.01 Other | | 0.3203 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1564204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564204 -8.2065952 -8.2065952 2.9790683 9.7452922 -8.7450718 7.9369845 -8.2065952 0 1564300 -8.2066417 -8.2066417 -0.26920555 -0.13339519 -0.17623296 -0.4979885 -8.2066417 0 1564400 -8.2066419 -8.2066419 -0.0026660266 -0.0022555197 -0.010917172 0.0051746123 -8.2066419 0 1564500 -8.206642 -8.206642 0.00078064844 0.0029435591 0.0015430632 -0.0021446769 -8.206642 0 1564600 -8.206642 -8.206642 -0.00049223993 -0.0011682973 -0.00010579157 -0.00020263098 -8.206642 0 1564685 -8.206642 -8.206642 7.3759631e-05 4.4574333e-05 0.00011118464 6.5519924e-05 -8.206642 0 Loop time of 7.68465 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 = -8.20659524484 -8.20664195352 -8.20664195352 Force two-norm initial, final = 0.0413695 3.66806e-07 Force max component initial, final = 0.0261442 2.98395e-07 Final line search alpha, max atom move = 1 2.98395e-07 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3023 | 7.3023 | 7.3023 | 0.0 | 95.02 Neigh | 0.0038931 | 0.0038931 | 0.0038931 | 0.0 | 0.05 Comm | 0.14027 | 0.14027 | 0.14027 | 0.0 | 1.83 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.01 Other | | 0.237 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1564685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564685 -8.2023483 -8.2023483 7.8372558 9.4517838 -7.3284572 21.388441 -8.2023483 0 1564700 -8.2025765 -8.2025765 3.6357219 0.81594333 4.0842758 6.0069466 -8.2025765 0 1564800 -8.202629 -8.202629 -0.027554404 -0.045895515 -0.045288037 0.0085203396 -8.202629 0 1564900 -8.2026292 -8.2026292 0.080710382 0.05237384 0.09772752 0.092029786 -8.2026292 0 1565000 -8.2026292 -8.2026292 -0.019083424 -0.027237081 -0.018305643 -0.011707547 -8.2026292 0 1565100 -8.2026293 -8.2026293 0.0068028901 -0.0043435652 0.014591432 0.010160803 -8.2026293 0 1565200 -8.2026293 -8.2026293 -0.00030146829 -0.00040336138 -0.00024162818 -0.00025941531 -8.2026293 0 1565265 -8.2026293 -8.2026293 1.358095e-06 -5.9936382e-05 9.7316369e-05 -3.3305703e-05 -8.2026293 0 Loop time of 9.31169 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20234828342 -8.20262925487 -8.20262925487 Force two-norm initial, final = 0.0670586 3.25976e-07 Force max component initial, final = 0.057386 2.61235e-07 Final line search alpha, max atom move = 1 2.61235e-07 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7007 | 8.7007 | 8.7007 | 0.0 | 93.44 Neigh | 0.047518 | 0.047518 | 0.047518 | 0.0 | 0.51 Comm | 0.15757 | 0.15757 | 0.15757 | 0.0 | 1.69 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.01 Other | | 0.4044 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565265 -8.1959545 -8.1959545 12.270004 8.2982128 -5.4487587 33.960558 -8.1959545 0 1565300 -8.1965439 -8.1965439 0.5237454 1.2270902 -0.086355868 0.43050189 -8.1965439 0 1565400 -8.1965866 -8.1965866 0.80468848 1.2457027 -0.02879052 1.1971533 -8.1965866 0 1565500 -8.196597 -8.196597 0.32914827 0.47561562 0.38478349 0.12704569 -8.196597 0 1565600 -8.1966017 -8.1966017 0.29962167 0.51277935 0.0040929939 0.38199268 -8.1966017 0 1565700 -8.1966111 -8.1966111 -0.057930333 -0.0039632369 -0.047081196 -0.12274657 -8.1966111 0 1565800 -8.1966112 -8.1966112 0.012644233 0.014103448 0.030991876 -0.0071626231 -8.1966112 0 1565900 -8.1966112 -8.1966112 -0.00017728307 -0.000653155 0.0022400298 -0.002118724 -8.1966112 0 1566000 -8.1966112 -8.1966112 4.8524594e-05 0.00011849184 -2.2675767e-05 4.9757707e-05 -8.1966112 0 1566053 -8.1966112 -8.1966112 -0.00049263735 -0.00051410041 -0.00031121333 -0.00065259831 -8.1966112 0 Loop time of 12.6392 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 = -8.19595453852 -8.1966112176 -8.1966112176 Force two-norm initial, final = 0.0971971 2.63064e-06 Force max component initial, final = 0.091143 1.75122e-06 Final line search alpha, max atom move = 1 1.75122e-06 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.875 | 11.875 | 11.875 | 0.0 | 93.95 Neigh | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.89 Comm | 0.21012 | 0.21012 | 0.21012 | 0.0 | 1.66 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.01 Other | | 0.4397 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1566053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566053 -8.1884549 -8.1884549 15.134347 6.3231986 -3.6270818 42.706923 -8.1884549 0 1566100 -8.1893944 -8.1893944 -1.5432356 -2.9898235 -0.54967458 -1.0902086 -8.1893944 0 1566200 -8.189435 -8.189435 -0.36483458 -0.35019745 -0.26077055 -0.48353576 -8.189435 0 1566300 -8.1894353 -8.1894353 -0.02921055 -0.017737484 -0.02839295 -0.041501217 -8.1894353 0 1566400 -8.1894354 -8.1894354 -0.032612876 -0.0037825591 -0.024388774 -0.069667295 -8.1894354 0 1566500 -8.1894355 -8.1894355 -0.017217478 -0.016131368 -0.014967227 -0.02055384 -8.1894355 0 1566600 -8.1894355 -8.1894355 0.00060018649 -0.0095212595 -0.016374439 0.027696258 -8.1894355 0 1566700 -8.1894355 -8.1894355 0.011595894 0.013940434 0.012993496 0.0078537526 -8.1894355 0 1566800 -8.1894355 -8.1894355 -0.00075707283 -0.0010841992 -0.00046051948 -0.0007264998 -8.1894355 0 1566900 -8.1894355 -8.1894355 -0.0024614453 0.00019489962 -0.0049172456 -0.0026619899 -8.1894355 0 1566984 -8.1894355 -8.1894355 -0.00023732205 -0.00053694809 5.7226911e-05 -0.00023224496 -8.1894355 0 Loop time of 14.8902 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 = -8.18845487028 -8.18943549094 -8.18943549094 Force two-norm initial, final = 0.119134 1.58439e-06 Force max component initial, final = 0.114667 1.44262e-06 Final line search alpha, max atom move = 1 1.44262e-06 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.592 | 13.592 | 13.592 | 0.0 | 91.28 Neigh | 0.041428 | 0.041428 | 0.041428 | 0.0 | 0.28 Comm | 0.37069 | 0.37069 | 0.37069 | 0.0 | 2.49 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 0.8836 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566984 -8.18081 -8.18081 16.206479 4.1207869 -2.1882124 46.686862 -8.18081 0 1567000 -8.1817525 -8.1817525 -4.3905535 -15.564698 7.5057609 -5.1127234 -8.1817525 0 1567100 -8.1819331 -8.1819331 1.2715526 0.3880089 1.7911767 1.6354722 -8.1819331 0 1567200 -8.1819347 -8.1819347 -0.024461488 -0.083940075 0.11825143 -0.10769582 -8.1819347 0 1567300 -8.1819357 -8.1819357 -0.022491944 -0.044000975 -0.08225864 0.058783783 -8.1819357 0 1567400 -8.1819365 -8.1819365 -0.0055424494 -0.0045674763 0.0066180996 -0.018677972 -8.1819365 0 1567500 -8.1819365 -8.1819365 -0.00024263163 -0.0029911614 -0.0053774104 0.0076406769 -8.1819365 0 1567600 -8.1819365 -8.1819365 -0.0038673535 0.00033665569 -0.0020634819 -0.0098752343 -8.1819365 0 1567700 -8.1819365 -8.1819365 0.00018124972 -0.0010612231 0.002925345 -0.0013203728 -8.1819365 0 1567800 -8.1819365 -8.1819365 0.0013978943 0.0014945631 0.00072448334 0.0019746363 -8.1819365 0 1567831 -8.1819365 -8.1819365 -0.00023454369 -0.00013684542 -0.00031216932 -0.00025461633 -8.1819365 0 Loop time of 13.5741 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 = -8.18080996978 -8.18193652797 -8.18193652797 Force two-norm initial, final = 0.129041 1.24888e-06 Force max component initial, final = 0.125424 8.39154e-07 Final line search alpha, max atom move = 1 8.39154e-07 Iterations, force evaluations = 847 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.756 | 12.756 | 12.756 | 0.0 | 93.97 Neigh | 0.19422 | 0.19422 | 0.19422 | 0.0 | 1.43 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 1.12 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.01 Other | | 0.4707 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1567831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567831 -8.1736104 -8.1736104 15.857548 2.1319416 -1.1971257 46.637827 -8.1736104 0 1567900 -8.1746937 -8.1746937 0.85360414 1.4290226 0.26610364 0.86568618 -8.1746937 0 1568000 -8.1747096 -8.1747096 0.027186631 0.014904596 0.12556954 -0.058914245 -8.1747096 0 1568100 -8.1747101 -8.1747101 0.0099833756 -0.086628473 0.0031535319 0.11342507 -8.1747101 0 1568200 -8.1747103 -8.1747103 -0.076572004 -0.076348805 -0.050537934 -0.10282927 -8.1747103 0 1568300 -8.1747103 -8.1747103 -0.0065958069 0.032658605 -0.06699208 0.014546054 -8.1747103 0 1568400 -8.1747103 -8.1747103 -0.00080642113 0.00015584296 -0.002264749 -0.00031035731 -8.1747103 0 1568482 -8.1747103 -8.1747103 0.00010906283 0.00035143794 0.00013114379 -0.00015539322 -8.1747103 0 Loop time of 10.4358 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 = -8.17361038456 -8.17471034808 -8.17471034808 Force two-norm initial, final = 0.128435 2.13433e-06 Force max component initial, final = 0.125371 9.45459e-07 Final line search alpha, max atom move = 1 9.45459e-07 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5286 | 9.5286 | 9.5286 | 0.0 | 91.31 Neigh | 0.13937 | 0.13937 | 0.13937 | 0.0 | 1.34 Comm | 0.15173 | 0.15173 | 0.15173 | 0.0 | 1.45 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.21 Other | | 0.5941 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 1568482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568482 -8.1671334 -8.1671334 14.595003 0.49373752 -0.57128601 43.862557 -8.1671334 0 1568500 -8.1679611 -8.1679611 2.3309428 0.43341067 1.9610574 4.5983604 -8.1679611 0 1568600 -8.1680907 -8.1680907 0.45521164 1.718434 -0.023226501 -0.32957253 -8.1680907 0 1568700 -8.1680977 -8.1680977 -0.084742038 0.13744867 -0.14211674 -0.24955804 -8.1680977 0 1568800 -8.1680987 -8.1680987 -0.15878013 0.0073517553 -0.071369724 -0.41232241 -8.1680987 0 1568900 -8.1680992 -8.1680992 0.01395026 0.0057845707 0.014980026 0.021086182 -8.1680992 0 1569000 -8.1680992 -8.1680992 0.0039366041 0.007050137 -0.0025562467 0.0073159221 -8.1680992 0 1569100 -8.1680993 -8.1680993 0.00020031165 0.0041310835 -0.0031931365 -0.000337012 -8.1680993 0 1569200 -8.1680993 -8.1680993 1.4736124e-05 5.4109372e-05 6.0551731e-07 -1.0506516e-05 -8.1680993 0 1569205 -8.1680993 -8.1680993 1.4702261e-06 8.3160534e-06 -2.152519e-05 1.7619815e-05 -8.1680993 0 Loop time of 11.544 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16713338042 -8.16809925065 -8.16809925065 Force two-norm initial, final = 0.120636 5.29134e-07 Force max component initial, final = 0.117988 1.15282e-07 Final line search alpha, max atom move = 0.5 5.76408e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 92.29 Neigh | 0.13288 | 0.13288 | 0.13288 | 0.0 | 1.15 Comm | 0.19505 | 0.19505 | 0.19505 | 0.0 | 1.69 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.01 Other | | 0.5608 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 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 : 1569205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569205 -8.1614703 -8.1614703 12.972919 -0.5201882 -0.20095152 39.639897 -8.1614703 0 1569300 -8.1622516 -8.1622516 0.08788232 0.30597862 -0.47216439 0.42983273 -8.1622516 0 1569400 -8.1622599 -8.1622599 -0.17238846 -0.11241144 -0.52307054 0.1183166 -8.1622599 0 1569500 -8.1622602 -8.1622602 -0.087896631 -0.15615899 -0.091468469 -0.016062429 -8.1622602 0 1569600 -8.1622604 -8.1622604 0.0056312533 0.029616494 -0.0093301015 -0.0033926326 -8.1622604 0 1569700 -8.1622604 -8.1622604 0.014457483 0.010249276 0.018976164 0.014147007 -8.1622604 0 1569800 -8.1622604 -8.1622604 -0.0097136519 0.0030740408 -0.016709486 -0.01550551 -8.1622604 0 1569900 -8.1622604 -8.1622604 -0.0067486576 -0.01188708 -0.013606492 0.0052475985 -8.1622604 0 1570000 -8.1622604 -8.1622604 -0.00050807829 -0.00095099387 -0.00042388403 -0.00014935696 -8.1622604 0 1570033 -8.1622604 -8.1622604 1.3815554e-05 -5.5019303e-05 3.1732971e-05 6.4732993e-05 -8.1622604 0 Loop time of 13.1165 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.16147031685 -8.16226037667 -8.16226037667 Force two-norm initial, final = 0.10901 2.96547e-07 Force max component initial, final = 0.106697 1.74235e-07 Final line search alpha, max atom move = 0.5 8.71176e-08 Iterations, force evaluations = 828 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 94.97 Neigh | 0.075415 | 0.075415 | 0.075415 | 0.0 | 0.57 Comm | 0.2064 | 0.2064 | 0.2064 | 0.0 | 1.57 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.01 Other | | 0.3762 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1570033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570033 -8.1566234 -8.1566234 11.238924 -1.0790108 0.0066539868 34.78913 -8.1566234 0 1570100 -8.1572253 -8.1572253 0.026791337 -1.7580948 0.13337242 1.7050964 -8.1572253 0 1570200 -8.1572361 -8.1572361 -0.045015 -0.023080886 -0.04506406 -0.066900055 -8.1572361 0 1570300 -8.1572362 -8.1572362 -0.017513142 -0.074797947 0.010814403 0.011444118 -8.1572362 0 1570400 -8.1572362 -8.1572362 -0.00015520765 0.028210361 0.016699691 -0.045375675 -8.1572362 0 1570500 -8.1572362 -8.1572362 0.0087614478 0.012916446 0.0073635381 0.006004359 -8.1572362 0 1570587 -8.1572362 -8.1572362 -6.3422051e-05 1.4314183e-05 0.00036087166 -0.00056545199 -8.1572362 0 Loop time of 8.7933 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15662337621 -8.15723621688 -8.15723621688 Force two-norm initial, final = 0.095699 1.82275e-06 Force max component initial, final = 0.0936957 1.52289e-06 Final line search alpha, max atom move = 1 1.52289e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9585 | 7.9585 | 7.9585 | 0.0 | 90.51 Neigh | 0.090716 | 0.090716 | 0.090716 | 0.0 | 1.03 Comm | 0.21287 | 0.21287 | 0.21287 | 0.0 | 2.42 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.25 Other | | 0.5094 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1570587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570587 -8.1525576 -8.1525576 9.5087514 -1.3201365 0.1153907 29.731 -8.1525576 0 1570600 -8.1529194 -8.1529194 -0.82926341 -1.1390026 -0.24479628 -1.1039913 -8.1529194 0 1570700 -8.153006 -8.153006 0.33855033 0.29021768 0.4256446 0.29978872 -8.153006 0 1570800 -8.1530088 -8.1530088 -0.00011880637 0.14738521 -0.017898526 -0.1298431 -8.1530088 0 1570900 -8.15301 -8.15301 0.045926482 0.044689639 0.010735058 0.08235475 -8.15301 0 1571000 -8.1530103 -8.1530103 0.012606978 0.0085050859 0.019533417 0.0097824318 -8.1530103 0 1571100 -8.1530103 -8.1530103 0.0006017663 -0.0024540248 -0.0019864341 0.0062457578 -8.1530103 0 1571200 -8.1530103 -8.1530103 -0.0032654623 -0.0025019004 -0.0049808356 -0.002313651 -8.1530103 0 1571288 -8.1530103 -8.1530103 0.00038245334 0.00062662347 0.00035748365 0.0001632529 -8.1530103 0 Loop time of 11.1033 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 = -8.1525576055 -8.15301031769 -8.15301031769 Force two-norm initial, final = 0.0818227 2.10405e-06 Force max component initial, final = 0.080116 1.68944e-06 Final line search alpha, max atom move = 1 1.68944e-06 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 92.69 Neigh | 0.070439 | 0.070439 | 0.070439 | 0.0 | 0.63 Comm | 0.194 | 0.194 | 0.194 | 0.0 | 1.75 Output | 0.017774 | 0.017774 | 0.017774 | 0.0 | 0.16 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.01 Other | | 0.5274 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1571288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571288 -8.149223 -8.149223 7.8530727 -1.3320811 0.16538299 24.725916 -8.149223 0 1571300 -8.1494752 -8.1494752 0.65701631 0.88706883 0.52577862 0.55820147 -8.1494752 0 1571400 -8.1495403 -8.1495403 0.009566144 0.058252957 0.027022018 -0.056576543 -8.1495403 0 1571500 -8.1495404 -8.1495404 0.0034658146 -0.013340406 0.010418371 0.013319479 -8.1495404 0 1571600 -8.1495404 -8.1495404 0.029063138 0.016955477 0.049832982 0.020400955 -8.1495404 0 1571700 -8.1495404 -8.1495404 -0.00048177924 0.00011434451 0.0014754714 -0.0030351537 -8.1495404 0 1571800 -8.1495404 -8.1495404 0.00066809205 0.00065994569 0.00089166123 0.00045266923 -8.1495404 0 1571900 -8.1495404 -8.1495404 2.6394764e-05 1.4085582e-05 -7.3741412e-05 0.00013884012 -8.1495404 0 1571970 -8.1495404 -8.1495404 -1.015093e-06 -5.1177005e-06 -1.7334819e-06 3.8059034e-06 -8.1495404 0 Loop time of 10.8041 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 = -8.14922295168 -8.14954043984 -8.14954043984 Force two-norm initial, final = 0.0680784 1.84307e-08 Force max component initial, final = 0.0666606 1.38033e-08 Final line search alpha, max atom move = 1 1.38033e-08 Iterations, force evaluations = 682 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 95.41 Neigh | 0.0040731 | 0.0040731 | 0.0040731 | 0.0 | 0.04 Comm | 0.18065 | 0.18065 | 0.18065 | 0.0 | 1.67 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.01 Other | | 0.309 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1571970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571970 -8.1465682 -8.1465682 6.2963905 -1.1876579 0.18161082 19.895218 -8.1465682 0 1572000 -8.1467615 -8.1467615 0.16152175 0.36254488 -0.042014424 0.16403479 -8.1467615 0 1572100 -8.1467754 -8.1467754 0.10877239 0.40525123 -0.60237867 0.52344461 -8.1467754 0 1572200 -8.1467768 -8.1467768 -0.094133962 -0.052551519 -0.091599821 -0.13825055 -8.1467768 0 1572300 -8.1467769 -8.1467769 0.0063767797 0.013974062 0.022682401 -0.017526124 -8.1467769 0 1572400 -8.1467769 -8.1467769 0.0018204637 0.020638937 0.0089629774 -0.024140524 -8.1467769 0 1572500 -8.1467769 -8.1467769 0.0032255715 0.0044899687 0.0045194204 0.00066732556 -8.1467769 0 1572600 -8.1467769 -8.1467769 6.4110654e-05 8.7776673e-06 4.7097575e-05 0.00013645672 -8.1467769 0 1572676 -8.1467769 -8.1467769 -7.1310966e-08 -1.6136179e-06 2.5743876e-06 -1.1747027e-06 -8.1467769 0 Loop time of 11.2747 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14656820478 -8.14677694901 -8.14677694901 Force two-norm initial, final = 0.0547954 1.10649e-07 Force max component initial, final = 0.053659 2.3938e-08 Final line search alpha, max atom move = 0.5 1.1969e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.12 | 10.12 | 10.12 | 0.0 | 89.76 Neigh | 0.11224 | 0.11224 | 0.11224 | 0.0 | 1.00 Comm | 0.19833 | 0.19833 | 0.19833 | 0.0 | 1.76 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.034064 | 0.034064 | 0.034064 | 0.0 | 0.30 Other | | 0.8097 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1572676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572676 -8.1445469 -8.1445469 4.8099997 -0.97137685 0.1747759 15.2266 -8.1445469 0 1572700 -8.1446595 -8.1446595 -0.56558538 -0.73035505 -0.53848567 -0.42791541 -8.1446595 0 1572800 -8.1446707 -8.1446707 0.19941333 0.46352192 -0.066154718 0.20087279 -8.1446707 0 1572900 -8.1446711 -8.1446711 0.077806212 0.084008031 0.0065782468 0.14283236 -8.1446711 0 1573000 -8.1446712 -8.1446712 0.011002589 -0.016739096 0.01643323 0.033313633 -8.1446712 0 1573100 -8.1446712 -8.1446712 0.0035125635 0.0042732637 0.004261849 0.0020025778 -8.1446712 0 1573200 -8.1446712 -8.1446712 -0.0011562882 -0.0021830992 -0.0010228575 -0.00026290773 -8.1446712 0 1573300 -8.1446712 -8.1446712 0.00018441997 0.0002247346 0.00037250987 -4.3984544e-05 -8.1446712 0 1573360 -8.1446712 -8.1446712 0.00016071681 0.00019813359 0.00012507666 0.00015894019 -8.1446712 0 Loop time of 10.8573 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14454689499 -8.14467122952 -8.14467122952 Force two-norm initial, final = 0.0419508 9.28946e-07 Force max component initial, final = 0.0410813 5.34713e-07 Final line search alpha, max atom move = 1 5.34713e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 95.95 Neigh | 0.048877 | 0.048877 | 0.048877 | 0.0 | 0.45 Comm | 0.11585 | 0.11585 | 0.11585 | 0.0 | 1.07 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.01 Other | | 0.2729 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 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 : 1573360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573360 -8.1431105 -8.1431105 3.3393245 -0.78126001 0.14715195 10.652081 -8.1431105 0 1573400 -8.143168 -8.143168 -0.23642355 -0.40598636 0.21238317 -0.51566746 -8.143168 0 1573500 -8.1431717 -8.1431717 -0.22414373 -0.1912412 -0.12438017 -0.35680984 -8.1431717 0 1573600 -8.1431726 -8.1431726 -0.13355173 -0.062064702 -0.12554333 -0.21304717 -8.1431726 0 1573700 -8.1431731 -8.1431731 0.0014110143 -0.055084686 0.05180551 0.0075122186 -8.1431731 0 1573800 -8.1431733 -8.1431733 -0.0049497444 -0.0035713873 -0.010775974 -0.00050187194 -8.1431733 0 1573900 -8.1431733 -8.1431733 -0.0013756388 -0.0020197392 -0.00092945988 -0.0011777173 -8.1431733 0 1574000 -8.1431733 -8.1431733 -0.0010023375 -0.0012590449 -0.0006271058 -0.0011208619 -8.1431733 0 1574024 -8.1431733 -8.1431733 4.5817371e-05 -0.00010482352 0.00025692657 -1.465094e-05 -8.1431733 0 Loop time of 10.523 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 = -8.14311052482 -8.14317330041 -8.14317330041 Force two-norm initial, final = 0.029379 9.28639e-07 Force max component initial, final = 0.0287468 6.93487e-07 Final line search alpha, max atom move = 1 6.93487e-07 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9854 | 9.9854 | 9.9854 | 0.0 | 94.89 Neigh | 0.046103 | 0.046103 | 0.046103 | 0.0 | 0.44 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 1.13 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.01 Other | | 0.3714 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1574024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574024 -8.1422307 -8.1422307 1.9976084 -0.55908903 0.094822617 6.4570915 -8.1422307 0 1574100 -8.1422529 -8.1422529 0.1063714 0.01300608 0.10880456 0.19730357 -8.1422529 0 1574200 -8.142254 -8.142254 -0.034591522 -0.085583674 -0.031462662 0.013271771 -8.142254 0 1574300 -8.1422541 -8.1422541 0.035757867 -0.044636377 0.094592057 0.057317922 -8.1422541 0 1574400 -8.1422542 -8.1422542 -0.0041328295 0.0098754587 0.013770316 -0.036044263 -8.1422542 0 1574500 -8.1422542 -8.1422542 0.0017099555 0.001478176 0.001610827 0.0020408634 -8.1422542 0 1574600 -8.1422542 -8.1422542 -0.00016577843 -0.00018717167 -0.0002034828 -0.00010668082 -8.1422542 0 1574610 -8.1422542 -8.1422542 -2.5255062e-05 -8.484616e-07 -4.5327099e-06 -7.0384014e-05 -8.1422542 0 Loop time of 9.31115 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14223068612 -8.14225418854 -8.14225418854 Force two-norm initial, final = 0.0178277 1.95356e-07 Force max component initial, final = 0.0174291 1.89983e-07 Final line search alpha, max atom move = 1 1.89983e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7992 | 8.7992 | 8.7992 | 0.0 | 94.50 Neigh | 0.020347 | 0.020347 | 0.020347 | 0.0 | 0.22 Comm | 0.13584 | 0.13584 | 0.13584 | 0.0 | 1.46 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.3543 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1574610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574610 -8.1418986 -8.1418986 0.74419408 -0.26182465 0.054127498 2.4402794 -8.1418986 0 1574700 -8.141902 -8.141902 0.0080396332 -0.0067183867 0.010649903 0.020187383 -8.141902 0 1574800 -8.141902 -8.141902 0.0021600085 0.0061252015 -0.00026329649 0.00061812048 -8.141902 0 1574900 -8.141902 -8.141902 0.00090865125 -0.00010151093 0.0019965116 0.00083095311 -8.141902 0 1574997 -8.141902 -8.141902 9.0438393e-05 -9.3602803e-05 0.0003517115 1.3206485e-05 -8.141902 0 Loop time of 6.10352 on 1 procs for 387 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 = -8.14189857832 -8.14190199821 -8.14190199821 Force two-norm initial, final = 0.00675142 1.17176e-06 Force max component initial, final = 0.00658761 9.49493e-07 Final line search alpha, max atom move = 0.5 4.74747e-07 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.404 | 5.404 | 5.404 | 0.0 | 88.54 Neigh | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.02 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 2.44 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.5485 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1574997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574997 -8.1421101 -8.1421101 -0.4362757 0.089905685 0.03175854 -1.4304913 -8.1421101 0 1575000 -8.1421103 -8.1421103 0.68224708 -0.20401348 0.19283832 2.0579164 -8.1421103 0 1575100 -8.1421113 -8.1421113 -0.055040022 -0.069444511 -0.075219021 -0.020456534 -8.1421113 0 1575200 -8.1421113 -8.1421113 -0.0011449899 -0.001809901 -0.0024313584 0.00080628964 -8.1421113 0 1575300 -8.1421113 -8.1421113 -0.00028005774 -0.00080849575 -0.00057586801 0.00054419053 -8.1421113 0 1575400 -8.1421113 -8.1421113 0.00014734276 5.5481138e-05 3.1736362e-05 0.00035481079 -8.1421113 0 1575500 -8.1421113 -8.1421113 0.00010738249 -8.6257156e-05 0.00023450499 0.00017389963 -8.1421113 0 1575545 -8.1421113 -8.1421113 -7.6943475e-05 -3.0485639e-05 -0.00012596839 -7.43764e-05 -8.1421113 0 Loop time of 8.65391 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 = -8.14211007892 -8.14211127611 -8.14211127611 Force two-norm initial, final = 0.00394343 4.04303e-07 Force max component initial, final = 0.00386183 3.40062e-07 Final line search alpha, max atom move = 1 3.40062e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2908 | 8.2908 | 8.2908 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 1.17 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.01 Other | | 0.2602 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1575545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575545 -8.1428696 -8.1428696 -1.6114926 0.38518345 -0.0031942543 -5.216467 -8.1428696 0 1575600 -8.1428856 -8.1428856 -0.0067921609 0.019737037 0.0019572982 -0.042070818 -8.1428856 0 1575700 -8.1428858 -8.1428858 0.019906475 0.0048856112 0.040161741 0.014672073 -8.1428858 0 1575800 -8.1428859 -8.1428859 4.957892e-05 -0.0001341046 -0.000117752 0.00040059336 -8.1428859 0 1575896 -8.1428859 -8.1428859 4.218817e-06 4.1971408e-06 8.1574157e-07 7.6435687e-06 -8.1428859 0 Loop time of 5.54398 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 = -8.14286963766 -8.14288585159 -8.14288585159 Force two-norm initial, final = 0.0143871 3.21809e-08 Force max component initial, final = 0.0140823 2.06343e-08 Final line search alpha, max atom move = 1 2.06343e-08 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1929 | 5.1929 | 5.1929 | 0.0 | 93.67 Neigh | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.39 Comm | 0.033108 | 0.033108 | 0.033108 | 0.0 | 0.60 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.01 Other | | 0.2953 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1575896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575896 -8.1441875 -8.1441875 -2.816694 0.56605518 -0.057757432 -8.9583797 -8.1441875 0 1575900 -8.1442154 -8.1442154 -5.238442 -5.6245341 0.0066537356 -10.097446 -8.1442154 0 1576000 -8.1442336 -8.1442336 0.21707284 0.21928149 0.48504941 -0.05311238 -8.1442336 0 1576100 -8.1442356 -8.1442356 -0.3535187 -0.35385049 -0.31358284 -0.39312279 -8.1442356 0 1576200 -8.1442361 -8.1442361 0.053109399 0.071629003 0.012628262 0.075070933 -8.1442361 0 1576300 -8.1442362 -8.1442362 -0.0094271703 -0.028237573 -0.0088933334 0.0088493951 -8.1442362 0 1576400 -8.1442362 -8.1442362 -0.0016580119 0.00072248987 -0.0019473265 -0.0037491989 -8.1442362 0 1576500 -8.1442362 -8.1442362 0.00070515085 0.00044602067 0.00081638476 0.00085304712 -8.1442362 0 1576527 -8.1442362 -8.1442362 -5.0192429e-05 -7.8249989e-05 -0.00033437011 0.00026204281 -8.1442362 0 Loop time of 9.92354 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14418749481 -8.14423621986 -8.14423621986 Force two-norm initial, final = 0.0246903 1.16864e-06 Force max component initial, final = 0.0241815 9.0243e-07 Final line search alpha, max atom move = 1 9.0243e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6325 | 8.6325 | 8.6325 | 0.0 | 86.99 Neigh | 0.025779 | 0.025779 | 0.025779 | 0.0 | 0.26 Comm | 0.25604 | 0.25604 | 0.25604 | 0.0 | 2.58 Output | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.21 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.9873 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1576527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576527 -8.1460858 -8.1460858 -3.9687915 0.80075814 -0.075705076 -12.631428 -8.1460858 0 1576600 -8.1461812 -8.1461812 -0.20916258 -0.29195079 -0.11064945 -0.22488751 -8.1461812 0 1576700 -8.1461827 -8.1461827 -0.066575264 0.052283503 -0.19830216 -0.053707134 -8.1461827 0 1576800 -8.1461833 -8.1461833 -0.11665945 -0.011589742 -0.15463516 -0.18375346 -8.1461833 0 1576900 -8.1461843 -8.1461843 0.23290225 -0.051431785 0.24108369 0.50905485 -8.1461843 0 1577000 -8.1461845 -8.1461845 -0.013897384 0.0019229481 0.021340761 -0.064955863 -8.1461845 0 1577100 -8.1461845 -8.1461845 -0.0012163498 -0.0023444999 -0.004173047 0.0028684975 -8.1461845 0 1577200 -8.1461845 -8.1461845 0.00013290253 0.00025529931 0.00011038368 3.3024607e-05 -8.1461845 0 1577300 -8.1461845 -8.1461845 1.3194445e-05 2.4065261e-05 2.1803246e-05 -6.2851711e-06 -8.1461845 0 1577384 -8.1461845 -8.1461845 9.563139e-06 -2.4843438e-06 -6.635232e-06 3.7808993e-05 -8.1461845 0 Loop time of 13.5172 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 = -8.14608576698 -8.14618451352 -8.14618451352 Force two-norm initial, final = 0.0348133 1.31037e-07 Force max component initial, final = 0.0340904 1.0204e-07 Final line search alpha, max atom move = 1 1.0204e-07 Iterations, force evaluations = 857 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.298 | 12.298 | 12.298 | 0.0 | 90.98 Neigh | 0.089513 | 0.089513 | 0.089513 | 0.0 | 0.66 Comm | 0.25654 | 0.25654 | 0.25654 | 0.0 | 1.90 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 0.01 Other | | 0.8708 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 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 : 1577384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577384 -8.1486007 -8.1486007 -5.1776149 0.95992027 -0.11102841 -16.381737 -8.1486007 0 1577400 -8.1487433 -8.1487433 0.0092172851 0.016236005 -0.60211369 0.61352954 -8.1487433 0 1577500 -8.1487663 -8.1487663 0.38171468 0.31391787 0.067926103 0.76330007 -8.1487663 0 1577600 -8.148769 -8.148769 -0.14112736 -0.067684735 -0.0057788173 -0.34991851 -8.148769 0 1577700 -8.1487692 -8.1487692 0.017816419 -0.013267761 0.00098076873 0.065736249 -8.1487692 0 1577800 -8.1487693 -8.1487693 -0.0015977459 0.0065659967 -0.036076806 0.024717571 -8.1487693 0 1577900 -8.1487693 -8.1487693 0.00010227571 0.00061328852 -0.0039467445 0.0036402831 -8.1487693 0 1578000 -8.1487693 -8.1487693 0.00023086426 0.0002688748 -6.2293798e-06 0.00042994736 -8.1487693 0 1578090 -8.1487693 -8.1487693 -2.6774016e-08 -2.5117733e-07 -2.3004234e-08 1.9385952e-07 -8.1487693 0 Loop time of 11.1845 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14860068634 -8.1487693234 -8.1487693234 Force two-norm initial, final = 0.0451279 1.03122e-07 Force max component initial, final = 0.0442012 2.0211e-08 Final line search alpha, max atom move = 0.5 1.01055e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.197 | 10.197 | 10.197 | 0.0 | 91.17 Neigh | 0.051702 | 0.051702 | 0.051702 | 0.0 | 0.46 Comm | 0.26372 | 0.26372 | 0.26372 | 0.0 | 2.36 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.6706 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578090 -8.1517826 -8.1517826 -6.4088423 1.0382165 -0.13750093 -20.127242 -8.1517826 0 1578100 -8.1519867 -8.1519867 -1.1077808 -2.9440472 1.7952348 -2.1745298 -8.1519867 0 1578200 -8.1520381 -8.1520381 0.25280825 0.42337718 0.61768966 -0.28264209 -8.1520381 0 1578300 -8.1520397 -8.1520397 0.12011851 0.023204997 0.20288448 0.13426606 -8.1520397 0 1578400 -8.1520407 -8.1520407 -0.014072714 0.028704722 -0.1026093 0.031686439 -8.1520407 0 1578500 -8.1520412 -8.1520412 -0.0033699123 -0.0064554835 -0.0089734713 0.0053192179 -8.1520412 0 1578600 -8.1520413 -8.1520413 -0.021266866 -0.022004916 -0.01840131 -0.023394373 -8.1520413 0 1578700 -8.1520413 -8.1520413 -0.00027970718 -0.0029405144 0.00028302098 0.0018183719 -8.1520413 0 1578800 -8.1520413 -8.1520413 -7.5982338e-05 -0.00022018603 7.1913588e-05 -7.9674566e-05 -8.1520413 0 1578900 -8.1520413 -8.1520413 -7.1117095e-05 -1.9182096e-05 -3.0181785e-05 -0.0001639874 -8.1520413 0 1579000 -8.1520413 -8.1520413 7.7982112e-05 0.00014807257 6.7893771e-05 1.7979998e-05 -8.1520413 0 1579010 -8.1520413 -8.1520413 5.2519201e-05 7.8205201e-05 0.00012283776 -4.3485353e-05 -8.1520413 0 Loop time of 14.5153 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 = -8.15178262514 -8.15204125233 -8.15204125233 Force two-norm initial, final = 0.0554172 4.21722e-07 Force max component initial, final = 0.0542902 3.31221e-07 Final line search alpha, max atom move = 1 3.31221e-07 Iterations, force evaluations = 920 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 94.51 Neigh | 0.065226 | 0.065226 | 0.065226 | 0.0 | 0.45 Comm | 0.16844 | 0.16844 | 0.16844 | 0.0 | 1.16 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.01 Other | | 0.5612 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 1579010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579010 -8.1556834 -8.1556834 -7.6102878 1.0315707 -0.10971144 -23.752723 -8.1556834 0 1579100 -8.1560466 -8.1560466 0.025816012 0.013688998 -0.13895589 0.20271493 -8.1560466 0 1579200 -8.1560509 -8.1560509 0.044371735 0.12208862 -0.066813535 0.077840116 -8.1560509 0 1579300 -8.156051 -8.156051 0.00021246528 0.0020762088 -0.003571738 0.0021329251 -8.156051 0 1579400 -8.156051 -8.156051 -0.0024229743 -0.0032535174 -0.0020096005 -0.0020058049 -8.156051 0 1579500 -8.156051 -8.156051 -7.0003124e-06 -6.9626468e-06 -1.9439727e-05 5.4014361e-06 -8.156051 0 1579600 -8.156051 -8.156051 2.1559565e-08 7.4368999e-09 1.8527239e-08 3.8714556e-08 -8.156051 0 1579657 -8.156051 -8.156051 6.093201e-08 5.4175918e-08 1.0327194e-07 2.5348174e-08 -8.156051 0 Loop time of 10.2732 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15568343989 -8.15605101634 -8.15605101634 Force two-norm initial, final = 0.0653744 3.23007e-10 Force max component initial, final = 0.0640445 2.78339e-10 Final line search alpha, max atom move = 1 2.78339e-10 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8167 | 9.8167 | 9.8167 | 0.0 | 95.56 Neigh | 0.11132 | 0.11132 | 0.11132 | 0.0 | 1.08 Comm | 0.097638 | 0.097638 | 0.097638 | 0.0 | 0.95 Output | 0.016484 | 0.016484 | 0.016484 | 0.0 | 0.16 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.01 Other | | 0.2297 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 1579657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579657 -8.160348 -8.160348 -8.8208364 0.86908112 -0.043425033 -27.288165 -8.160348 0 1579700 -8.1608196 -8.1608196 3.2152919 -0.7489826 2.4992155 7.8956428 -8.1608196 0 1579800 -8.160843 -8.160843 -0.037843423 -0.023831412 -0.066861175 -0.022837683 -8.160843 0 1579900 -8.1608431 -8.1608431 -0.0024175588 -0.033087936 -0.043618003 0.069453263 -8.1608431 0 1580000 -8.1608432 -8.1608432 0.0076319333 0.0064536228 0.0088673699 0.0075748072 -8.1608432 0 1580052 -8.1608432 -8.1608432 6.68477e-07 -2.1049771e-05 3.335521e-05 -1.0300008e-05 -8.1608432 0 Loop time of 6.31105 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16034798112 -8.16084316954 -8.16084316954 Force two-norm initial, final = 0.0750732 5.4903e-07 Force max component initial, final = 0.0735434 1.3645e-07 Final line search alpha, max atom move = 0.5 6.8225e-08 Iterations, force evaluations = 395 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9222 | 5.9222 | 5.9222 | 0.0 | 93.84 Neigh | 0.096307 | 0.096307 | 0.096307 | 0.0 | 1.53 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 1.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.01 Other | | 0.1781 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 1580052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580052 -8.165806 -8.165806 -10.006191 0.50215327 0.088352883 -30.609078 -8.165806 0 1580100 -8.1664193 -8.1664193 0.36924364 0.32692737 0.54412759 0.23667597 -8.1664193 0 1580200 -8.166442 -8.166442 -0.030848669 -0.097031466 -0.021125094 0.025610554 -8.166442 0 1580300 -8.1664421 -8.1664421 -0.018745246 -0.003752799 0.015813093 -0.068296032 -8.1664421 0 1580400 -8.1664421 -8.1664421 0.041694977 0.0396523 0.042780424 0.042652209 -8.1664421 0 1580500 -8.1664421 -8.1664421 -0.00027462768 -0.0027219197 0.0030853421 -0.0011873055 -8.1664421 0 1580600 -8.1664421 -8.1664421 -0.00021776677 -0.00029224852 -0.0021799833 0.0018189315 -8.1664421 0 1580700 -8.1664421 -8.1664421 -0.00030578828 -0.0009575882 -0.00051169699 0.00055192037 -8.1664421 0 1580758 -8.1664421 -8.1664421 -8.6202545e-07 4.5611632e-05 -4.7798209e-05 -3.9949896e-07 -8.1664421 0 Loop time of 11.2245 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16580604793 -8.16644214538 -8.16644214538 Force two-norm initial, final = 0.0841814 5.19906e-07 Force max component initial, final = 0.0824505 1.28686e-07 Final line search alpha, max atom move = 0.5 6.43431e-08 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.503 | 10.503 | 10.503 | 0.0 | 93.58 Neigh | 0.035757 | 0.035757 | 0.035757 | 0.0 | 0.32 Comm | 0.18184 | 0.18184 | 0.18184 | 0.0 | 1.62 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.01 Other | | 0.5017 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1580758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580758 -8.1720465 -8.1720465 -11.095104 -0.12779342 0.32771329 -33.485231 -8.1720465 0 1580800 -8.172777 -8.172777 -1.2355586 -0.87868102 -1.2738459 -1.5541488 -8.172777 0 1580900 -8.1728243 -8.1728243 0.037776722 -0.019290651 0.10349033 0.029130487 -8.1728243 0 1581000 -8.1728245 -8.1728245 -0.00087620248 -0.018974278 0.019080908 -0.0027352373 -8.1728245 0 1581100 -8.1728245 -8.1728245 -0.016718584 -0.015608144 -0.030201773 -0.0043458349 -8.1728245 0 1581200 -8.1728245 -8.1728245 -0.0016191403 -0.0010282905 0.00050793901 -0.0043370693 -8.1728245 0 1581300 -8.1728245 -8.1728245 -0.001626175 -0.00083989547 -0.0029692747 -0.0010693549 -8.1728245 0 1581356 -8.1728245 -8.1728245 -5.1132528e-06 -0.00012918297 -9.0753681e-05 0.00020459689 -8.1728245 0 Loop time of 9.59115 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 = -8.17204646302 -8.17282450596 -8.17282450596 Force two-norm initial, final = 0.092089 1.2302e-06 Force max component initial, final = 0.0901458 5.50814e-07 Final line search alpha, max atom move = 1 5.50814e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9341 | 8.9341 | 8.9341 | 0.0 | 93.15 Neigh | 0.089579 | 0.089579 | 0.089579 | 0.0 | 0.93 Comm | 0.17791 | 0.17791 | 0.17791 | 0.0 | 1.85 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.042093 | 0.042093 | 0.042093 | 0.0 | 0.44 Other | | 0.3472 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 25 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 : 1581356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581356 -8.178975 -8.178975 -11.998438 -1.1937999 0.74563494 -35.54715 -8.178975 0 1581400 -8.1798253 -8.1798253 -0.82835195 -1.652939 -1.9861092 1.1539924 -8.1798253 0 1581500 -8.1798694 -8.1798694 0.45946069 0.35497141 0.80020302 0.22320762 -8.1798694 0 1581600 -8.1798699 -8.1798699 -0.023224313 0.083831966 -0.067437569 -0.086067335 -8.1798699 0 1581700 -8.17987 -8.17987 -0.011707882 -0.087525207 -0.0031293115 0.055530872 -8.17987 0 1581800 -8.17987 -8.17987 0.00054106508 0.0045092376 -0.0078513474 0.004965305 -8.17987 0 1581900 -8.17987 -8.17987 0.0010144046 0.0018874329 0.00052605229 0.0006297285 -8.17987 0 1581944 -8.17987 -8.17987 -0.00037174785 -0.00053510947 -9.1793042e-05 -0.00048834104 -8.17987 0 Loop time of 9.47804 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17897502572 -8.1798700073 -8.1798700073 Force two-norm initial, final = 0.0978384 1.97247e-06 Force max component initial, final = 0.095637 1.43857e-06 Final line search alpha, max atom move = 1 1.43857e-06 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8473 | 8.8473 | 8.8473 | 0.0 | 93.35 Neigh | 0.078295 | 0.078295 | 0.078295 | 0.0 | 0.83 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 1.07 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.01 Other | | 0.45 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14835 ave 14835 max 14835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14835 Ave neighs/atom = 127.888 Neighbor list builds = 32 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 : 1581944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581944 -8.1863475 -8.1863475 -12.425099 -2.542012 1.4263589 -36.159643 -8.1863475 0 1582000 -8.1872427 -8.1872427 0.72788965 3.5262001 0.30146724 -1.6439984 -8.1872427 0 1582100 -8.1872792 -8.1872792 -0.36335438 -0.59283238 0.08381582 -0.58104659 -8.1872792 0 1582200 -8.1872842 -8.1872842 -0.1296981 -0.096488581 -0.17892213 -0.1136836 -8.1872842 0 1582300 -8.1872885 -8.1872885 0.23780088 0.24148833 0.88252512 -0.41061082 -8.1872885 0 1582400 -8.1872905 -8.1872905 0.003859995 0.0053322268 -0.00084254672 0.0070903049 -8.1872905 0 1582500 -8.1872905 -8.1872905 -0.0014977983 0.00034347182 0.0010926069 -0.0059294738 -8.1872905 0 1582567 -8.1872905 -8.1872905 0.00050382993 0.00022215212 0.00012001514 0.0011693225 -8.1872905 0 Loop time of 10.0181 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 = -8.18634751419 -8.18729045262 -8.18729045262 Force two-norm initial, final = 0.0997744 3.37246e-06 Force max component initial, final = 0.0972219 3.14421e-06 Final line search alpha, max atom move = 1 3.14421e-06 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3737 | 9.3737 | 9.3737 | 0.0 | 93.57 Neigh | 0.10289 | 0.10289 | 0.10289 | 0.0 | 1.03 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 1.23 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.01 Other | | 0.4169 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1582567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582567 -8.1936914 -8.1936914 -12.059688 -4.2000966 2.4956279 -34.474594 -8.1936914 0 1582600 -8.1944831 -8.1944831 -0.18110733 -0.45246105 0.17731153 -0.26817246 -8.1944831 0 1582700 -8.1945603 -8.1945603 -0.014146935 -0.066749932 -0.026188549 0.050497677 -8.1945603 0 1582800 -8.1945605 -8.1945605 -0.0094404568 -0.0064498218 -0.0050776578 -0.016793891 -8.1945605 0 1582900 -8.1945605 -8.1945605 -0.0011030006 -0.00849675 -0.009981657 0.015169405 -8.1945605 0 1583000 -8.1945605 -8.1945605 1.0504605e-05 4.2919287e-06 2.5952002e-05 1.2698853e-06 -8.1945605 0 1583100 -8.1945605 -8.1945605 -2.1751148e-05 -3.2239964e-05 -3.2865423e-06 -2.9726939e-05 -8.1945605 0 1583200 -8.1945605 -8.1945605 4.7660317e-09 -1.2416415e-09 1.2410126e-08 3.1296108e-09 -8.1945605 0 1583300 -8.1945605 -8.1945605 -1.1938436e-09 -1.9696544e-09 7.5138211e-10 -2.3632584e-09 -8.1945605 0 1583388 -8.1945605 -8.1945605 -2.3098752e-10 -5.9319936e-10 -9.2998379e-10 8.302206e-10 -8.1945605 0 Loop time of 13.1342 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19369143807 -8.19456048025 -8.19456048025 Force two-norm initial, final = 0.0957599 4.11036e-12 Force max component initial, final = 0.0926321 2.49732e-12 Final line search alpha, max atom move = 1 2.49732e-12 Iterations, force evaluations = 821 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.322 | 12.322 | 12.322 | 0.0 | 93.82 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.91 Comm | 0.24822 | 0.24822 | 0.24822 | 0.0 | 1.89 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.022091 | 0.022091 | 0.022091 | 0.0 | 0.17 Other | | 0.422 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1583388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583388 -8.2002539 -8.2002539 -10.548941 -6.0353841 4.0160841 -29.627524 -8.2002539 0 1583400 -8.2007756 -8.2007756 -0.84061822 -0.15498874 -2.5370643 0.1701984 -8.2007756 0 1583500 -8.2008965 -8.2008965 -0.1370937 0.043443345 -0.29939468 -0.15532978 -8.2008965 0 1583600 -8.2008974 -8.2008974 -0.15591882 0.052821599 -0.2869164 -0.23366166 -8.2008974 0 1583700 -8.2008978 -8.2008978 -0.017144131 0.0077924407 -0.080570616 0.021345781 -8.2008978 0 1583800 -8.200898 -8.200898 0.046269865 0.038021035 0.043494569 0.057293993 -8.200898 0 1583900 -8.200898 -8.200898 -0.0011280492 -0.0018933794 -0.0020358025 0.00054503422 -8.200898 0 1584000 -8.200898 -8.200898 -0.00011105266 -0.00029109434 0.00087102637 -0.00091309 -8.200898 0 1584095 -8.200898 -8.200898 6.0386684e-05 6.0948574e-05 6.0205989e-05 6.0005487e-05 -8.200898 0 Loop time of 11.3573 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.2002538699 -8.20089804462 -8.20089804462 Force two-norm initial, final = 0.0838383 3.85177e-07 Force max component initial, final = 0.0795617 1.6359e-07 Final line search alpha, max atom move = 0.5 8.1795e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.68 | 10.68 | 10.68 | 0.0 | 94.04 Neigh | 0.14106 | 0.14106 | 0.14106 | 0.0 | 1.24 Comm | 0.18656 | 0.18656 | 0.18656 | 0.0 | 1.64 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.01 Other | | 0.3477 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1584095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584095 -8.2051019 -8.2051019 -7.6490985 -7.6834603 5.9332713 -21.197107 -8.2051019 0 1584100 -8.2053052 -8.2053052 6.9872877 9.6243115 18.539504 -7.2019522 -8.2053052 0 1584200 -8.2054259 -8.2054259 0.44281197 0.3974888 0.90347596 0.027471147 -8.2054259 0 1584300 -8.2054279 -8.2054279 -0.0091386139 0.1191552 0.13605974 -0.28263078 -8.2054279 0 1584400 -8.2054288 -8.2054288 -0.10269357 0.14088949 -0.1389121 -0.31005811 -8.2054288 0 1584500 -8.2054301 -8.2054301 0.068506918 -0.094888617 0.045520236 0.25488914 -8.2054301 0 1584600 -8.2054303 -8.2054303 0.036129385 -0.036423824 0.12502034 0.01979164 -8.2054303 0 1584700 -8.2054304 -8.2054304 0.028604735 0.027179843 0.025272726 0.033361638 -8.2054304 0 1584800 -8.2054305 -8.2054305 -0.0029398516 -0.0016673552 -0.0032393889 -0.0039128107 -8.2054305 0 1584900 -8.2054305 -8.2054305 -0.0047310756 0.0011926714 -0.0076968562 -0.0076890421 -8.2054305 0 1585000 -8.2054305 -8.2054305 0.0016427285 0.0014703682 0.0017474474 0.00171037 -8.2054305 0 1585100 -8.2054305 -8.2054305 -0.00031747743 -0.0005923526 -0.00019180016 -0.00016827953 -8.2054305 0 1585200 -8.2054305 -8.2054305 -6.9683212e-05 -0.00012331473 -3.3097189e-05 -5.2637713e-05 -8.2054305 0 1585300 -8.2054305 -8.2054305 -1.3212966e-07 -1.6392871e-07 -5.61247e-08 -1.7633557e-07 -8.2054305 0 1585400 -8.2054305 -8.2054305 -3.3508961e-09 6.8609361e-09 -1.5121144e-08 -1.7924798e-09 -8.2054305 0 1585406 -8.2054305 -8.2054305 -4.5662428e-10 -7.1305201e-10 -2.1951298e-10 -4.3730784e-10 -8.2054305 0 Loop time of 20.8316 on 1 procs for 1311 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20510194049 -8.20543046295 -8.20543046295 Force two-norm initial, final = 0.0639208 2.62798e-12 Force max component initial, final = 0.0568956 1.91348e-12 Final line search alpha, max atom move = 1 1.91348e-12 Iterations, force evaluations = 1311 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.434 | 19.434 | 19.434 | 0.0 | 93.29 Neigh | 0.071531 | 0.071531 | 0.071531 | 0.0 | 0.34 Comm | 0.34627 | 0.34627 | 0.34627 | 0.0 | 1.66 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.023247 | 0.023247 | 0.023247 | 0.0 | 0.11 Other | | 0.9564 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1585406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585406 -8.2075061 -8.2075061 -3.833675 -9.0140457 7.874904 -10.361883 -8.2075061 0 1585500 -8.2075834 -8.2075834 -0.1329858 -0.35919864 -0.010775764 -0.028982985 -8.2075834 0 1585600 -8.2075847 -8.2075847 -0.11180223 -0.081476431 -0.083971566 -0.1699587 -8.2075847 0 1585700 -8.2075853 -8.2075853 -0.02925086 0.087949203 -0.0083951206 -0.16730666 -8.2075853 0 1585800 -8.2075867 -8.2075867 0.010879834 -0.023432186 -0.0063581226 0.062429812 -8.2075867 0 1585900 -8.2075867 -8.2075867 -0.0099282969 -0.014858364 -0.024557724 0.0096311978 -8.2075867 0 1586000 -8.2075867 -8.2075867 -0.0064795365 -0.0060171234 -0.0078247519 -0.0055967341 -8.2075867 0 1586100 -8.2075867 -8.2075867 -0.0019846957 -0.00077194165 -0.00065031399 -0.0045318316 -8.2075867 0 1586200 -8.2075867 -8.2075867 -0.0012600606 -0.00063466202 -0.0019072789 -0.0012382408 -8.2075867 0 1586300 -8.2075867 -8.2075867 4.3664824e-05 -0.00020525821 0.00066502971 -0.00032877702 -8.2075867 0 1586400 -8.2075867 -8.2075867 6.1918561e-05 7.1498938e-05 4.7435573e-05 6.6821172e-05 -8.2075867 0 1586463 -8.2075867 -8.2075867 -1.5338129e-07 -8.0870004e-08 -1.1590573e-07 -2.6336815e-07 -8.2075867 0 Loop time of 16.8504 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20750613352 -8.20758673984 -8.20758673984 Force two-norm initial, final = 0.04296 2.60635e-08 Force max component initial, final = 0.0278036 4.74309e-09 Final line search alpha, max atom move = 0.5 2.37155e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.926 | 15.926 | 15.926 | 0.0 | 94.51 Neigh | 0.047472 | 0.047472 | 0.047472 | 0.0 | 0.28 Comm | 0.096329 | 0.096329 | 0.096329 | 0.0 | 0.57 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 0.01 Other | | 0.7778 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 1586463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586463 -8.207422 -8.207422 0.30474566 -9.2414393 9.3295937 0.82608265 -8.207422 0 1586500 -8.2074292 -8.2074292 -0.0021845246 -0.062911807 0.08715855 -0.030800317 -8.2074292 0 1586600 -8.2074293 -8.2074293 0.0012332808 0.0064678584 0.00095662486 -0.0037246409 -8.2074293 0 1586700 -8.2074293 -8.2074293 0.0010220849 0.0029204279 -0.00027826385 0.00042409061 -8.2074293 0 1586800 -8.2074293 -8.2074293 0.0012877008 0.00080748432 0.0023018432 0.00075377482 -8.2074293 0 1586900 -8.2074293 -8.2074293 -1.9335377e-05 -9.4124573e-05 2.1941959e-05 1.4176483e-05 -8.2074293 0 1587000 -8.2074293 -8.2074293 3.2054026e-05 -1.8211466e-05 7.3902684e-05 4.047086e-05 -8.2074293 0 1587100 -8.2074293 -8.2074293 1.6620796e-06 1.206682e-06 2.4157573e-06 1.3637994e-06 -8.2074293 0 1587169 -8.2074293 -8.2074293 2.5559302e-10 5.5300328e-10 2.1529657e-09 -1.93919e-09 -8.2074293 0 Loop time of 11.2435 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2074219874 -8.20742925778 -8.20742925778 Force two-norm initial, final = 0.0353042 3.82098e-10 Force max component initial, final = 0.0250299 7.83767e-11 Final line search alpha, max atom move = 0.5 3.91883e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1606 | 0.1606 | 0.1606 | 0.0 | 1.43 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.34 Other | | 0.547 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 1587169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587169 -8.2078246 -8.2078246 -0.74032777 -0.13423699 -0.11644238 -1.9703039 -8.2078246 0 1587200 -8.207827 -8.207827 0.11829785 0.16811375 0.16786302 0.018916763 -8.207827 0 1587300 -8.2078272 -8.2078272 0.047951978 0.013017092 0.050955685 0.079883155 -8.2078272 0 1587400 -8.2078272 -8.2078272 0.0053060606 0.0037952583 -0.017324055 0.029446978 -8.2078272 0 1587500 -8.2078272 -8.2078272 -0.0039601242 -0.0018273709 -0.010765369 0.00071236723 -8.2078272 0 1587600 -8.2078272 -8.2078272 -0.0049004893 -0.008423119 -0.0079518096 0.0016734606 -8.2078272 0 1587655 -8.2078272 -8.2078272 -0.00013763559 0.00021642315 -0.00056298156 -6.6348371e-05 -8.2078272 0 Loop time of 7.72095 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20782460061 -8.20782724141 -8.20782724141 Force two-norm initial, final = 0.00544602 1.65976e-06 Force max component initial, final = 0.0052861 1.51036e-06 Final line search alpha, max atom move = 1 1.51036e-06 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4607 | 7.4607 | 7.4607 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 0.49 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.2209 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 1587655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587655 -8.2059741 -8.2059741 3.5136 -8.599129 9.9694751 9.1704538 -8.2059741 0 1587700 -8.2060283 -8.2060283 1.3374981 1.8267171 0.68349074 1.5022863 -8.2060283 0 1587800 -8.206033 -8.206033 -0.084118645 0.23412386 -0.400813 -0.085666794 -8.206033 0 1587900 -8.2060343 -8.2060343 -0.028662828 -0.0020245725 0.046127342 -0.13009125 -8.2060343 0 1588000 -8.2060344 -8.2060344 0.0030316541 -0.057757922 0.018372607 0.048480277 -8.2060344 0 1588100 -8.2060345 -8.2060345 0.00049278806 -0.0018174346 -0.00050500008 0.0038007989 -8.2060345 0 1588200 -8.2060345 -8.2060345 0.00019793254 -0.0017973424 0.00083850787 0.0015526322 -8.2060345 0 1588300 -8.2060345 -8.2060345 0.00050405661 -6.4155547e-05 0.00091474135 0.00066158402 -8.2060345 0 1588361 -8.2060345 -8.2060345 -2.3111145e-08 -3.4557077e-07 7.8955101e-07 -5.1331368e-07 -8.2060345 0 Loop time of 11.2077 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20597410308 -8.20603446175 -8.20603446175 Force two-norm initial, final = 0.0434185 8.15234e-08 Force max component initial, final = 0.0267462 1.53465e-08 Final line search alpha, max atom move = 0.5 7.67324e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 94.34 Neigh | 0.0026221 | 0.0026221 | 0.0026221 | 0.0 | 0.02 Comm | 0.19691 | 0.19691 | 0.19691 | 0.0 | 1.76 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.19 Other | | 0.4123 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1588361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588361 -8.2031722 -8.2031722 5.2953118 -7.5342915 9.3766267 14.0436 -8.2031722 0 1588400 -8.2032952 -8.2032952 0.042547093 -0.0097010713 -0.022563759 0.15990611 -8.2032952 0 1588500 -8.2033012 -8.2033012 -0.02399557 -0.028124393 0.016455098 -0.060317415 -8.2033012 0 1588600 -8.2033013 -8.2033013 -0.048330024 -0.052833157 -0.076590748 -0.015566168 -8.2033013 0 1588700 -8.2033014 -8.2033014 -0.021624208 -0.0014652411 0.011569104 -0.074976486 -8.2033014 0 1588800 -8.2033015 -8.2033015 -0.013280298 -0.014064493 -0.027811081 0.00203468 -8.2033015 0 1588900 -8.2033015 -8.2033015 -0.002815251 -0.0044507878 -0.0052406523 0.0012456872 -8.2033015 0 1589000 -8.2033015 -8.2033015 -0.0026219196 -0.0045739096 -0.0023788988 -0.00091295054 -8.2033015 0 1589100 -8.2033015 -8.2033015 -0.00012508331 0.00056287102 -0.0013838458 0.00044572486 -8.2033015 0 1589151 -8.2033015 -8.2033015 -0.00043666627 0.00051107832 -0.0012529476 -0.00056812951 -8.2033015 0 Loop time of 12.6446 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20317219098 -8.20330147479 -8.20330147479 Force two-norm initial, final = 0.0503776 4.11851e-06 Force max component initial, final = 0.0376812 3.36195e-06 Final line search alpha, max atom move = 1 3.36195e-06 Iterations, force evaluations = 790 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.722 | 11.722 | 11.722 | 0.0 | 92.70 Neigh | 0.084165 | 0.084165 | 0.084165 | 0.0 | 0.67 Comm | 0.18868 | 0.18868 | 0.18868 | 0.0 | 1.49 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.022162 | 0.022162 | 0.022162 | 0.0 | 0.18 Other | | 0.6272 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1589151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589151 -8.2001592 -8.2001592 5.8679959 -6.1420363 8.2070696 15.538954 -8.2001592 0 1589200 -8.200301 -8.200301 -0.52380234 -0.5921105 -0.16243164 -0.81686488 -8.200301 0 1589300 -8.2003119 -8.2003119 -0.079029333 -0.083090662 -0.026867963 -0.12712937 -8.2003119 0 1589400 -8.2003123 -8.2003123 0.040536266 0.12947258 0.027115392 -0.034979177 -8.2003123 0 1589500 -8.2003123 -8.2003123 0.0078863425 0.0056736567 0.010870931 0.0071144402 -8.2003123 0 1589600 -8.2003123 -8.2003123 -0.013537113 -0.014108538 -0.016191186 -0.010311616 -8.2003123 0 1589700 -8.2003123 -8.2003123 -0.0030464384 -0.0054402668 -0.0043107086 0.00061166035 -8.2003123 0 1589800 -8.2003123 -8.2003123 -4.1280916e-05 -0.00017504447 -8.070663e-05 0.00013190836 -8.2003123 0 1589857 -8.2003123 -8.2003123 -1.5384396e-09 4.6181759e-09 -6.2890911e-09 -2.9444037e-09 -8.2003123 0 Loop time of 11.2428 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20015915072 -8.2003123274 -8.2003123274 Force two-norm initial, final = 0.0508742 5.14627e-09 Force max component initial, final = 0.0417015 9.06667e-10 Final line search alpha, max atom move = 0.5 4.53334e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.248 | 10.248 | 10.248 | 0.0 | 91.16 Neigh | 0.025915 | 0.025915 | 0.025915 | 0.0 | 0.23 Comm | 0.20623 | 0.20623 | 0.20623 | 0.0 | 1.83 Output | 0.020595 | 0.020595 | 0.020595 | 0.0 | 0.18 Modify | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.20 Other | | 0.7197 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1589857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589857 -8.1974138 -8.1974138 5.4489909 -4.7566178 6.6350506 14.46854 -8.1974138 0 1589900 -8.1975393 -8.1975393 0.051781004 -0.076778454 0.21099396 0.021127507 -8.1975393 0 1590000 -8.1975438 -8.1975438 -0.094699271 0.11108337 -0.16116493 -0.23401626 -8.1975438 0 1590100 -8.1975443 -8.1975443 0.036870786 -0.02387782 -0.036981984 0.17147216 -8.1975443 0 1590200 -8.1975447 -8.1975447 -0.064698166 -0.035838598 -0.088258689 -0.069997212 -8.1975447 0 1590300 -8.1975449 -8.1975449 -0.0063684367 -0.0094549765 -0.012948037 0.0032977038 -8.1975449 0 1590400 -8.1975449 -8.1975449 -0.0062828529 -0.005851881 -0.0084934728 -0.0045032049 -8.1975449 0 1590500 -8.1975449 -8.1975449 -0.0015140748 -0.0013453367 -0.0018970429 -0.0012998449 -8.1975449 0 1590600 -8.1975449 -8.1975449 -0.000902012 -0.00099736377 -0.0013180896 -0.00039058265 -8.1975449 0 1590672 -8.1975449 -8.1975449 2.3956397e-05 1.8773648e-05 -7.4354556e-05 0.0001274501 -8.1975449 0 Loop time of 12.9573 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19741382178 -8.19754489517 -8.19754489517 Force two-norm initial, final = 0.0454719 4.60984e-07 Force max component initial, final = 0.0388374 3.42094e-07 Final line search alpha, max atom move = 1 3.42094e-07 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.171 | 12.171 | 12.171 | 0.0 | 93.93 Neigh | 0.066597 | 0.066597 | 0.066597 | 0.0 | 0.51 Comm | 0.22674 | 0.22674 | 0.22674 | 0.0 | 1.75 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.17 Other | | 0.4707 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 1590672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590672 -8.1951986 -8.1951986 4.437406 -3.462639 4.966356 11.808501 -8.1951986 0 1590700 -8.1952782 -8.1952782 1.5219013 0.87574204 0.76175594 2.9282059 -8.1952782 0 1590800 -8.1952831 -8.1952831 -0.11940677 -0.48701365 0.029581727 0.099211621 -8.1952831 0 1590900 -8.195285 -8.195285 -0.090444805 -0.016925167 -0.20662454 -0.047784707 -8.195285 0 1591000 -8.1952857 -8.1952857 -0.014961975 0.060380012 0.038795498 -0.14406144 -8.1952857 0 1591100 -8.1952861 -8.1952861 0.00046062906 -0.0095865988 -0.043255528 0.054224014 -8.1952861 0 1591200 -8.1952861 -8.1952861 0.0049568697 0.010446958 0.0054443574 -0.0010207067 -8.1952861 0 1591300 -8.1952861 -8.1952861 0.0052936418 0.004261338 0.01148488 0.00013470773 -8.1952861 0 1591400 -8.1952861 -8.1952861 -0.00091105081 -0.00090654203 -0.0010274531 -0.0007991573 -8.1952861 0 1591500 -8.1952861 -8.1952861 0.00039288562 0.0010950335 0.00082177227 -0.00073814891 -8.1952861 0 1591600 -8.1952861 -8.1952861 0.00023194706 -0.00010933192 7.6659996e-05 0.0007285131 -8.1952861 0 1591700 -8.1952861 -8.1952861 -0.00024875152 -0.00023595468 -0.00028673782 -0.00022356205 -8.1952861 0 1591800 -8.1952861 -8.1952861 5.6374429e-05 0.00011687208 -1.0490131e-05 6.274134e-05 -8.1952861 0 1591886 -8.1952861 -8.1952861 1.9293138e-05 9.9490696e-07 3.9480349e-05 1.7404158e-05 -8.1952861 0 Loop time of 19.2559 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19519857417 -8.19528609604 -8.19528609604 Force two-norm initial, final = 0.0363552 1.1819e-07 Force max component initial, final = 0.0317038 1.06012e-07 Final line search alpha, max atom move = 1 1.06012e-07 Iterations, force evaluations = 1214 2425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 95.25 Neigh | 0.024486 | 0.024486 | 0.024486 | 0.0 | 0.13 Comm | 0.20856 | 0.20856 | 0.20856 | 0.0 | 1.08 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.043348 | 0.043348 | 0.043348 | 0.0 | 0.23 Other | | 0.6373 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 1591886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591886 -8.1936508 -8.1936508 3.1194333 -2.2696468 3.3161291 8.3118176 -8.1936508 0 1591900 -8.1936861 -8.1936861 0.41993242 0.17328954 0.61006196 0.47644576 -8.1936861 0 1592000 -8.1936944 -8.1936944 -0.22039988 -0.49752499 -0.31547535 0.15180071 -8.1936944 0 1592100 -8.1936945 -8.1936945 -0.0012598041 0.0066369167 -0.011540464 0.0011241354 -8.1936945 0 1592200 -8.1936945 -8.1936945 0.00093493145 0.0060098174 0.019157836 -0.022362859 -8.1936945 0 1592300 -8.1936945 -8.1936945 9.7501176e-06 0.00026766516 -0.00016653498 -7.1879827e-05 -8.1936945 0 1592400 -8.1936945 -8.1936945 0.00031309664 0.00036241238 0.00044742855 0.00012944898 -8.1936945 0 1592500 -8.1936945 -8.1936945 7.8418476e-08 1.7441339e-07 1.1991308e-07 -5.9071039e-08 -8.1936945 0 1592577 -8.1936945 -8.1936945 3.7119812e-09 5.951535e-09 -1.3809011e-09 6.5653096e-09 -8.1936945 0 Loop time of 10.9386 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 = -8.19365077001 -8.19369454611 -8.19369454611 Force two-norm initial, final = 0.0253068 4.2883e-11 Force max component initial, final = 0.0223197 1.76294e-11 Final line search alpha, max atom move = 1 1.76294e-11 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 95.55 Neigh | 0.024501 | 0.024501 | 0.024501 | 0.0 | 0.22 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 1.09 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.01 Other | | 0.3411 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1592577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592577 -8.1928375 -8.1928375 1.6470745 -1.1628619 1.7040418 4.4000435 -8.1928375 0 1592600 -8.1928487 -8.1928487 -0.18617727 -0.52308571 0.24744119 -0.28288729 -8.1928487 0 1592700 -8.1928501 -8.1928501 -0.023567495 -0.046469643 -0.030013608 0.0057807663 -8.1928501 0 1592800 -8.1928501 -8.1928501 -0.00179897 -0.0042609436 -0.00027620554 -0.00085976075 -8.1928501 0 1592900 -8.1928501 -8.1928501 -0.00095717501 -0.0021484503 -0.0012415988 0.00051852401 -8.1928501 0 1592932 -8.1928501 -8.1928501 -2.6901289e-08 -7.4806218e-07 9.9605108e-08 5.677532e-07 -8.1928501 0 Loop time of 5.6548 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 = -8.19283752981 -8.1928500836 -8.1928500836 Force two-norm initial, final = 0.013329 1.05369e-07 Force max component initial, final = 0.0118169 2.53688e-08 Final line search alpha, max atom move = 0.5 1.26844e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3215 | 5.3215 | 5.3215 | 0.0 | 94.11 Neigh | 0.023121 | 0.023121 | 0.023121 | 0.0 | 0.41 Comm | 0.033593 | 0.033593 | 0.033593 | 0.0 | 0.59 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.041387 | 0.041387 | 0.041387 | 0.0 | 0.73 Other | | 0.2351 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 1592932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592932 -8.1927865 -8.1927865 0.12934464 -0.11636582 0.14238907 0.36201067 -8.1927865 0 1593000 -8.1927866 -8.1927866 0.011342313 0.010478173 0.0075973005 0.015951465 -8.1927866 0 1593100 -8.1927866 -8.1927866 -0.0013062985 -0.0022387462 0.00216504 -0.0038451893 -8.1927866 0 1593200 -8.1927866 -8.1927866 2.5624783e-06 -0.00023237562 0.00010198457 0.00013807848 -8.1927866 0 1593300 -8.1927866 -8.1927866 -0.0001376331 -4.55405e-06 -5.3319771e-05 -0.00035502547 -8.1927866 0 1593400 -8.1927866 -8.1927866 7.7055563e-07 3.3343247e-06 2.9745375e-06 -3.9971953e-06 -8.1927866 0 1593500 -8.1927866 -8.1927866 1.6135054e-07 8.0120589e-08 8.9930067e-08 3.1400097e-07 -8.1927866 0 1593564 -8.1927866 -8.1927866 2.0790941e-09 -2.1478556e-11 3.2841855e-10 5.9303422e-09 -8.1927866 0 Loop time of 10.0567 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 = -8.19278646276 -8.19278657847 -8.19278657847 Force two-norm initial, final = 0.00112468 2.19348e-11 Force max component initial, final = 0.000972291 1.59277e-11 Final line search alpha, max atom move = 1 1.59277e-11 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4893 | 9.4893 | 9.4893 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12099 | 0.12099 | 0.12099 | 0.0 | 1.20 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.22 Other | | 0.4245 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 1593564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593564 -8.1934997 -8.1934997 -1.3609107 0.89897724 -1.3761861 -3.6055232 -8.1934997 0 1593600 -8.1935074 -8.1935074 -0.19495418 0.0055601334 -0.59390577 0.0034830875 -8.1935074 0 1593700 -8.1935079 -8.1935079 -0.012657354 -0.041046763 -0.023622207 0.026696908 -8.1935079 0 1593800 -8.1935079 -8.1935079 -0.0026119608 0.0020023098 -0.0032080916 -0.0066301005 -8.1935079 0 1593900 -8.1935079 -8.1935079 -0.0011412301 0.00055451382 -0.0015540615 -0.0024241428 -8.1935079 0 1593924 -8.1935079 -8.1935079 1.0607116e-07 -1.0719857e-05 -3.5864753e-06 1.4624546e-05 -8.1935079 0 Loop time of 5.749 on 1 procs for 360 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 = -8.19349974987 -8.19350791362 -8.19350791362 Force two-norm initial, final = 0.01085 2.20237e-07 Force max component initial, final = 0.0096838 3.97763e-08 Final line search alpha, max atom move = 0.5 1.98881e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3382 | 5.3382 | 5.3382 | 0.0 | 92.85 Neigh | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.38 Comm | 0.074651 | 0.074651 | 0.074651 | 0.0 | 1.30 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.021197 | 0.021197 | 0.021197 | 0.0 | 0.37 Other | | 0.2932 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 1593924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593924 -8.1949546 -8.1949546 -2.7600461 1.9141994 -2.864244 -7.3300936 -8.1949546 0 1594000 -8.1949893 -8.1949893 0.069554552 0.21202493 0.044937925 -0.048299202 -8.1949893 0 1594100 -8.1949895 -8.1949895 -0.071655564 -0.047959143 -0.070265164 -0.096742385 -8.1949895 0 1594200 -8.1949896 -8.1949896 -0.001049744 -0.022656955 0.0018942383 0.017613485 -8.1949896 0 1594300 -8.1949896 -8.1949896 0.0056284577 -0.00026873601 -0.00059563454 0.017749744 -8.1949896 0 1594400 -8.1949896 -8.1949896 0.00016018868 0.00025744021 0.00014214434 8.0981501e-05 -8.1949896 0 1594500 -8.1949896 -8.1949896 3.7216049e-06 8.6085776e-06 5.438929e-06 -2.8826919e-06 -8.1949896 0 1594600 -8.1949896 -8.1949896 7.628959e-07 -2.6419581e-07 1.2932295e-06 1.259654e-06 -8.1949896 0 1594630 -8.1949896 -8.1949896 2.0665305e-09 1.9425208e-09 2.6403366e-09 1.6167341e-09 -8.1949896 0 Loop time of 11.2293 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19495463264 -8.19498958925 -8.19498958925 Force two-norm initial, final = 0.0221841 1.74013e-10 Force max component initial, final = 0.0196862 4.12524e-11 Final line search alpha, max atom move = 0.5 2.06262e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 92.58 Neigh | 0.0067945 | 0.0067945 | 0.0067945 | 0.0 | 0.06 Comm | 0.20225 | 0.20225 | 0.20225 | 0.0 | 1.80 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.01 Other | | 0.6222 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 1594630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594630 -8.1970909 -8.1970909 -4.0163332 2.9249922 -4.328789 -10.645203 -8.1970909 0 1594700 -8.1971656 -8.1971656 -0.02442643 0.2346406 -0.27024932 -0.03767057 -8.1971656 0 1594800 -8.197166 -8.197166 0.035595231 -0.051362358 0.1214589 0.036689147 -8.197166 0 1594900 -8.197166 -8.197166 -0.061981152 -0.016792531 -0.10782436 -0.06132656 -8.197166 0 1595000 -8.1971661 -8.1971661 -0.019108151 0.017888604 0.068134725 -0.14334778 -8.1971661 0 1595100 -8.1971661 -8.1971661 0.016220265 0.0045939439 0.015713534 0.028353319 -8.1971661 0 1595200 -8.1971661 -8.1971661 -0.0057676705 -0.008087883 -0.0059913163 -0.0032238121 -8.1971661 0 1595300 -8.1971661 -8.1971661 0.00097420615 0.0020955475 0.0033217009 -0.00249463 -8.1971661 0 1595400 -8.1971661 -8.1971661 -0.0018296133 -0.0013860745 -0.0055835881 0.0014808228 -8.1971661 0 1595500 -8.1971661 -8.1971661 0.0011284979 0.0017194615 0.00076571133 0.00090032084 -8.1971661 0 1595600 -8.1971661 -8.1971661 -0.00030542377 -0.00049026584 -0.00011058978 -0.00031541568 -8.1971661 0 1595660 -8.1971661 -8.1971661 -2.096626e-05 1.4137761e-05 -3.615347e-05 -4.0883069e-05 -8.1971661 0 Loop time of 16.4128 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1970909309 -8.19716612241 -8.19716612241 Force two-norm initial, final = 0.0324718 1.63403e-07 Force max component initial, final = 0.0285862 1.09789e-07 Final line search alpha, max atom move = 1 1.09789e-07 Iterations, force evaluations = 1030 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 94.46 Neigh | 0.046423 | 0.046423 | 0.046423 | 0.0 | 0.28 Comm | 0.23858 | 0.23858 | 0.23858 | 0.0 | 1.45 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.14 Other | | 0.6013 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 1595660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595660 -8.1997807 -8.1997807 -5.0142391 3.959084 -5.75988 -13.241921 -8.1997807 0 1595700 -8.1998944 -8.1998944 0.053037039 -0.042080539 -0.16757045 0.3687621 -8.1998944 0 1595800 -8.1998989 -8.1998989 -0.0061238355 -0.0032126659 -0.014460952 -0.00069788908 -8.1998989 0 1595900 -8.199899 -8.199899 -0.026394945 -0.054491199 -0.044974872 0.020281237 -8.199899 0 1596000 -8.199899 -8.199899 -0.0075140455 -0.01301568 -0.0042257007 -0.005300756 -8.199899 0 1596100 -8.199899 -8.199899 0.0041570361 0.002716145 0.0014029113 0.0083520521 -8.199899 0 1596200 -8.199899 -8.199899 0.0052576591 0.014905056 0.013895186 -0.013027264 -8.199899 0 1596300 -8.199899 -8.199899 0.00094963028 -0.0025469311 0.0031413983 0.0022544236 -8.199899 0 1596400 -8.199899 -8.199899 8.6347142e-05 -0.0013373138 0.0011132701 0.0004830852 -8.199899 0 1596500 -8.199899 -8.199899 -0.00092396919 -0.0014361763 -0.00069879597 -0.00063693529 -8.199899 0 1596559 -8.199899 -8.199899 -9.6713773e-05 0.00013199314 -0.00020630317 -0.00021583128 -8.199899 0 Loop time of 14.2942 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 = -8.19978072391 -8.19989902616 -8.19989902616 Force two-norm initial, final = 0.0409771 9.45014e-07 Force max component initial, final = 0.0355533 5.79512e-07 Final line search alpha, max atom move = 1 5.79512e-07 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 93.87 Neigh | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.15 Comm | 0.24555 | 0.24555 | 0.24555 | 0.0 | 1.72 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.022356 | 0.022356 | 0.022356 | 0.0 | 0.16 Other | | 0.5863 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1596559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596559 -8.2027893 -8.2027893 -5.4813624 5.1757234 -7.1209609 -14.49885 -8.2027893 0 1596600 -8.2029287 -8.2029287 -0.65915673 -0.37829724 -1.1841871 -0.41498588 -8.2029287 0 1596700 -8.2029342 -8.2029342 0.22801387 0.38537778 0.035798596 0.26286524 -8.2029342 0 1596800 -8.2029344 -8.2029344 0.0055435943 0.031806237 -0.013949401 -0.0012260523 -8.2029344 0 1596900 -8.2029344 -8.2029344 -0.020091875 0.016707609 -0.038517385 -0.038465848 -8.2029344 0 1597000 -8.2029344 -8.2029344 0.023842672 0.03392475 0.016002801 0.021600466 -8.2029344 0 1597100 -8.2029345 -8.2029345 0.0042521721 0.0013317602 0.0064693143 0.0049554417 -8.2029345 0 1597200 -8.2029345 -8.2029345 0.000488552 0.00048767001 0.00044493356 0.00053305241 -8.2029345 0 1597300 -8.2029345 -8.2029345 9.4638714e-06 -0.00013447643 0.00015785119 5.0168495e-06 -8.2029345 0 1597352 -8.2029345 -8.2029345 -7.2478231e-05 0.00029182228 -0.00024569293 -0.00026356403 -8.2029345 0 Loop time of 12.6418 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 = -8.20278931303 -8.20293445344 -8.20293445344 Force two-norm initial, final = 0.0463681 1.24569e-06 Force max component initial, final = 0.03892 7.8306e-07 Final line search alpha, max atom move = 1 7.8306e-07 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.986 | 11.986 | 11.986 | 0.0 | 94.82 Neigh | 0.049051 | 0.049051 | 0.049051 | 0.0 | 0.39 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 1.17 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 0.4561 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1597352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597352 -8.2057079 -8.2057079 -5.2208196 6.5001989 -8.3740805 -13.788577 -8.2057079 0 1597400 -8.2058358 -8.2058358 -0.070611175 -0.056180212 0.22781238 -0.3834657 -8.2058358 0 1597500 -8.2058417 -8.2058417 -0.11535706 -0.29186365 0.11521514 -0.16942266 -8.2058417 0 1597600 -8.2058423 -8.2058423 0.054267283 0.053592283 0.044222133 0.064987433 -8.2058423 0 1597700 -8.2058423 -8.2058423 -0.0019806919 0.00083532417 -0.01210187 0.0053244702 -8.2058423 0 1597800 -8.2058423 -8.2058423 0.00026271404 0.00016612244 0.00015816865 0.00046385104 -8.2058423 0 1597850 -8.2058423 -8.2058423 9.621561e-06 1.4912577e-05 1.8490814e-05 -4.5387078e-06 -8.2058423 0 Loop time of 7.93967 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20570794872 -8.20584230229 -8.20584230229 Force two-norm initial, final = 0.0474287 8.75691e-08 Force max component initial, final = 0.0370051 4.96219e-08 Final line search alpha, max atom move = 1 4.96219e-08 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3762 | 7.3762 | 7.3762 | 0.0 | 92.90 Neigh | 0.04354 | 0.04354 | 0.04354 | 0.0 | 0.55 Comm | 0.080009 | 0.080009 | 0.080009 | 0.0 | 1.01 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.26 Modify | 0.041901 | 0.041901 | 0.041901 | 0.0 | 0.53 Other | | 0.3774 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 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 : 1597850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597850 -8.2078972 -8.2078972 -3.8567101 7.8332089 -9.2537308 -10.149609 -8.2078972 0 1597900 -8.207972 -8.207972 0.047849914 -0.067036924 0.028286514 0.18230015 -8.207972 0 1598000 -8.2079735 -8.2079735 0.001361404 0.0047773112 0.00012608524 -0.00081918434 -8.2079735 0 1598100 -8.2079735 -8.2079735 0.00047240859 0.00088124809 0.00049282575 4.3151931e-05 -8.2079735 0 1598200 -8.2079735 -8.2079735 1.493719e-06 -7.0442359e-06 1.7871677e-05 -6.3462841e-06 -8.2079735 0 1598202 -8.2079735 -8.2079735 2.5370017e-05 4.0745946e-05 1.4087777e-05 2.1276327e-05 -8.2079735 0 Loop time of 5.67961 on 1 procs for 352 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 = -8.20789723136 -8.20797348253 -8.20797348253 Force two-norm initial, final = 0.0428817 1.33546e-07 Force max component initial, final = 0.0272333 1.09284e-07 Final line search alpha, max atom move = 1 1.09284e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3091 | 5.3091 | 5.3091 | 0.0 | 93.48 Neigh | 0.027879 | 0.027879 | 0.027879 | 0.0 | 0.49 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 2.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.01 Other | | 0.2142 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 11 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 : 1598202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598202 -8.2085173 -8.2085173 -1.0172602 9.1009622 -9.4794444 -2.6732985 -8.2085173 0 1598300 -8.208529 -8.208529 -0.0021769302 0.0019510602 -0.011669975 0.0031881243 -8.208529 0 1598387 -8.208529 -8.208529 6.2401865e-05 0.0001663595 -0.00018183051 0.0002026766 -8.208529 0 Loop time of 2.93518 on 1 procs for 185 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 = -8.20851728497 -8.20852903259 -8.20852903259 Force two-norm initial, final = 0.0360148 8.81394e-07 Force max component initial, final = 0.0254314 5.43746e-07 Final line search alpha, max atom move = 1 5.43746e-07 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8303 | 2.8303 | 2.8303 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.01 Other | | 0.07739 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1598387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598387 -8.206769 -8.206769 3.2537083 9.9016679 -8.8281294 8.6875865 -8.206769 0 1598400 -8.2068145 -8.2068145 -0.12427691 -0.018365637 -1.2317426 0.87727756 -8.2068145 0 1598500 -8.2068238 -8.2068238 -0.0066266666 -0.0057002556 -0.007297131 -0.0068826132 -8.2068238 0 1598600 -8.2068238 -8.2068238 -0.0084934471 -0.0036999596 -0.0026118517 -0.01916853 -8.2068238 0 1598700 -8.2068238 -8.2068238 0.014166094 0.022943875 0.024822798 -0.0052683906 -8.2068238 0 1598800 -8.2068238 -8.2068238 0.00029892011 0.0028806702 -0.0023646127 0.0003807028 -8.2068238 0 1598900 -8.2068238 -8.2068238 0.00059527146 -3.2938621e-05 0.0020725154 -0.00025376243 -8.2068238 0 1599000 -8.2068238 -8.2068238 0.00089518443 0.0001153217 0.0010970318 0.0014731998 -8.2068238 0 1599100 -8.2068238 -8.2068238 0.0049457489 0.010985263 0.00052462395 0.0033273595 -8.2068238 0 1599200 -8.2068238 -8.2068238 -0.00039643872 -0.0005571791 0.00018699092 -0.00081912798 -8.2068238 0 1599241 -8.2068238 -8.2068238 -1.5462647e-05 1.3268612e-05 3.4150147e-05 -9.3806702e-05 -8.2068238 0 Loop time of 13.5245 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 = -8.20676902495 -8.20682380627 -8.20682380627 Force two-norm initial, final = 0.0428791 2.71479e-07 Force max component initial, final = 0.0265631 2.51643e-07 Final line search alpha, max atom move = 1 2.51643e-07 Iterations, force evaluations = 854 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 93.89 Neigh | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Comm | 0.19409 | 0.19409 | 0.19409 | 0.0 | 1.44 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.01 Other | | 0.6281 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1599241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599241 -8.2023701 -8.2023701 8.1260146 9.5687964 -7.3708452 22.180093 -8.2023701 0 1599300 -8.2026652 -8.2026652 -0.038730613 -0.21241426 -0.40526351 0.50148592 -8.2026652 0 1599400 -8.2026712 -8.2026712 0.011457462 0.017810881 -0.0052038596 0.021765366 -8.2026712 0 1599500 -8.2026713 -8.2026713 0.0018641018 0.00036492622 0.0029763198 0.0022510593 -8.2026713 0 1599600 -8.2026713 -8.2026713 -5.7779658e-06 -1.3514173e-06 -8.2133441e-06 -7.769136e-06 -8.2026713 0 1599622 -8.2026713 -8.2026713 8.2344134e-05 -0.00042490826 0.00037598307 0.00029595759 -8.2026713 0 Loop time of 6.07319 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20237009223 -8.20267129424 -8.20267129424 Force two-norm initial, final = 0.0691292 1.7317e-06 Force max component initial, final = 0.0595093 1.14022e-06 Final line search alpha, max atom move = 1 1.14022e-06 Iterations, force evaluations = 381 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6981 | 5.6981 | 5.6981 | 0.0 | 93.82 Neigh | 0.047707 | 0.047707 | 0.047707 | 0.0 | 0.79 Comm | 0.096212 | 0.096212 | 0.096212 | 0.0 | 1.58 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.021171 | 0.021171 | 0.021171 | 0.0 | 0.35 Other | | 0.2099 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1599622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599622 -8.1958634 -8.1958634 12.51328 8.3640858 -5.4643324 34.640086 -8.1958634 0 1599700 -8.1965116 -8.1965116 -0.54217325 -0.98434313 -0.17931815 -0.46285847 -8.1965116 0 1599800 -8.1965436 -8.1965436 0.0032331167 -0.31261408 -0.11625439 0.43856782 -8.1965436 0 1599900 -8.1965446 -8.1965446 -0.18010578 -0.14447729 -0.29014981 -0.10569025 -8.1965446 0 1600000 -8.1965448 -8.1965448 0.15444338 0.048995056 0.30460771 0.10972738 -8.1965448 0 1600100 -8.1965448 -8.1965448 0.031374077 0.051812951 0.0057052559 0.036604023 -8.1965448 0 1600200 -8.1965448 -8.1965448 0.0026527557 0.0010212663 0.0046879026 0.0022490981 -8.1965448 0 1600300 -8.1965448 -8.1965448 0.00059382885 0.00089305883 -1.3285973e-05 0.0009017137 -8.1965448 0 1600316 -8.1965448 -8.1965448 -0.00016489655 -6.7194388e-05 -0.00026250321 -0.00016499205 -8.1965448 0 Loop time of 11.1983 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 = -8.19586339705 -8.19654483552 -8.19654483552 Force two-norm initial, final = 0.0990434 9.38898e-07 Force max component initial, final = 0.0929664 7.04912e-07 Final line search alpha, max atom move = 1 7.04912e-07 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 93.65 Neigh | 0.2157 | 0.2157 | 0.2157 | 0.0 | 1.93 Comm | 0.14186 | 0.14186 | 0.14186 | 0.0 | 1.27 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.01 Other | | 0.3512 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1600316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600316 -8.1883005 -8.1883005 15.299766 6.3486546 -3.634055 43.184698 -8.1883005 0 1600400 -8.1892819 -8.1892819 0.92239727 0.72777331 0.898683 1.1407355 -8.1892819 0 1600500 -8.1893 -8.1893 -0.11695684 -0.46103879 0.20902347 -0.098855191 -8.1893 0 1600600 -8.1893005 -8.1893005 -0.012599802 0.029345893 -0.066325493 -0.0008198074 -8.1893005 0 1600700 -8.1893009 -8.1893009 0.016318723 -0.0061201293 -0.073706555 0.12878285 -8.1893009 0 1600800 -8.189301 -8.189301 -0.0014815473 0.031064578 -0.045106441 0.0095972212 -8.189301 0 1600900 -8.189301 -8.189301 0.00063463622 0.029777818 -0.026538174 -0.001335735 -8.189301 0 1601000 -8.189301 -8.189301 0.00079282859 0.012373182 -0.0063692062 -0.0036254905 -8.189301 0 1601100 -8.1893011 -8.1893011 -0.0012929929 -0.0011534719 -0.0012823572 -0.0014431496 -8.1893011 0 1601200 -8.1893011 -8.1893011 0.00082949368 0.0013493954 0.0018845513 -0.00074546564 -8.1893011 0 1601300 -8.1893011 -8.1893011 5.0392815e-06 2.961807e-06 1.3750473e-06 1.078099e-05 -8.1893011 0 1601337 -8.1893011 -8.1893011 6.1221452e-06 1.249358e-05 1.5020823e-05 -9.1479673e-06 -8.1893011 0 Loop time of 16.342 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18830048273 -8.18930105368 -8.18930105368 Force two-norm initial, final = 0.120442 6.24492e-08 Force max component initial, final = 0.115951 4.03555e-08 Final line search alpha, max atom move = 1 4.03555e-08 Iterations, force evaluations = 1021 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.226 | 15.226 | 15.226 | 0.0 | 93.17 Neigh | 0.098729 | 0.098729 | 0.098729 | 0.0 | 0.60 Comm | 0.25959 | 0.25959 | 0.25959 | 0.0 | 1.59 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.14 Other | | 0.7348 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 25 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 : 1601337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601337 -8.1806296 -8.1806296 16.297792 4.1244098 -2.196088 46.965053 -8.1806296 0 1601400 -8.1817382 -8.1817382 -0.2542148 0.02648661 -0.088024172 -0.70110683 -8.1817382 0 1601500 -8.1817676 -8.1817676 -0.035762264 0.19642197 0.046630361 -0.35033913 -8.1817676 0 1601600 -8.1817678 -8.1817678 0.072637225 0.077468829 0.072317471 0.068125375 -8.1817678 0 1601700 -8.1817679 -8.1817679 -0.017656842 -0.0071849794 -0.00086060766 -0.044924939 -8.1817679 0 1601800 -8.1817679 -8.1817679 -0.0024381935 0.0034963371 0.00081262934 -0.011623547 -8.1817679 0 1601900 -8.1817679 -8.1817679 -0.00024332444 9.4771849e-05 0.00052977931 -0.0013545245 -8.1817679 0 1602000 -8.1817679 -8.1817679 -6.8547883e-06 4.8573934e-05 2.702221e-05 -9.6160509e-05 -8.1817679 0 1602100 -8.1817679 -8.1817679 -1.0858256e-05 -1.6834554e-05 -1.2125883e-05 -3.6143299e-06 -8.1817679 0 1602147 -8.1817679 -8.1817679 1.4685671e-06 6.7647691e-06 8.8287185e-06 -1.1187786e-05 -8.1817679 0 Loop time of 12.9794 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 = -8.18062964716 -8.18176791655 -8.18176791655 Force two-norm initial, final = 0.129803 5.41186e-08 Force max component initial, final = 0.126173 3.00534e-08 Final line search alpha, max atom move = 1 3.00534e-08 Iterations, force evaluations = 810 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.131 | 12.131 | 12.131 | 0.0 | 93.46 Neigh | 0.091462 | 0.091462 | 0.091462 | 0.0 | 0.70 Comm | 0.22708 | 0.22708 | 0.22708 | 0.0 | 1.75 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.01 Other | | 0.5277 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1602147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602147 -8.1734252 -8.1734252 15.895081 2.1261387 -1.2075722 46.766676 -8.1734252 0 1602200 -8.1744989 -8.1744989 -2.235603 -2.1774598 0.25858821 -4.7879375 -8.1744989 0 1602300 -8.1745299 -8.1745299 -0.0027940398 -0.032382206 0.031630701 -0.0076306149 -8.1745299 0 1602400 -8.1745302 -8.1745302 0.014168826 0.023706556 -0.0044617618 0.023261685 -8.1745302 0 1602500 -8.1745302 -8.1745302 -3.6225341e-05 -0.002023619 -0.0015463364 0.0034612793 -8.1745302 0 1602600 -8.1745302 -8.1745302 -0.0022358291 -0.0026749069 -0.0014532852 -0.0025792952 -8.1745302 0 1602700 -8.1745302 -8.1745302 -4.1388225e-05 -2.889609e-05 -5.5187975e-05 -4.008061e-05 -8.1745302 0 1602790 -8.1745302 -8.1745302 -6.5309662e-06 9.4576448e-07 -1.678962e-06 -1.8859701e-05 -8.1745302 0 Loop time of 10.3253 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17342524394 -8.17453019258 -8.17453019258 Force two-norm initial, final = 0.128789 5.10887e-08 Force max component initial, final = 0.12572 5.0696e-08 Final line search alpha, max atom move = 1 5.0696e-08 Iterations, force evaluations = 643 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7036 | 9.7036 | 9.7036 | 0.0 | 93.98 Neigh | 0.11938 | 0.11938 | 0.11938 | 0.0 | 1.16 Comm | 0.078229 | 0.078229 | 0.078229 | 0.0 | 0.76 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.21 Other | | 0.4021 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 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 : 1602790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602790 -8.166954 -8.166954 14.600749 0.48952109 -0.58401003 43.896735 -8.166954 0 1602800 -8.1677228 -8.1677228 -14.486671 -16.806544 -16.022159 -10.631309 -8.1677228 0 1602900 -8.1679173 -8.1679173 0.048688501 -0.16415346 0.087224001 0.22299496 -8.1679173 0 1603000 -8.1679199 -8.1679199 0.011576974 -0.13899833 0.086681344 0.087047911 -8.1679199 0 1603100 -8.1679202 -8.1679202 0.17164833 0.073440322 0.26280739 0.17869729 -8.1679202 0 1603200 -8.1679206 -8.1679206 0.018343931 0.0125492 0.009295741 0.033186853 -8.1679206 0 1603300 -8.1679206 -8.1679206 -0.0045300517 0.0070367787 0.018893091 -0.039520024 -8.1679206 0 1603400 -8.1679207 -8.1679207 -0.0052902346 -0.0063899688 -0.008952447 -0.00052828798 -8.1679207 0 1603500 -8.1679207 -8.1679207 0.00043527739 0.00089834224 0.001148553 -0.00074106309 -8.1679207 0 1603531 -8.1679207 -8.1679207 -0.00022368512 -0.00034242052 -0.00019548751 -0.00013314733 -8.1679207 0 Loop time of 11.822 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 = -8.16695397636 -8.16792065317 -8.16792065317 Force two-norm initial, final = 0.12073 1.49331e-06 Force max component initial, final = 0.118082 9.21788e-07 Final line search alpha, max atom move = 1 9.21788e-07 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 93.89 Neigh | 0.1534 | 0.1534 | 0.1534 | 0.0 | 1.30 Comm | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.45 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.01 Other | | 0.3958 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 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 : 1603531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603531 -8.161301 -8.161301 12.961806 -0.52138897 -0.21404892 39.620856 -8.161301 0 1603600 -8.1620807 -8.1620807 2.6369093 1.8315225 1.8090815 4.2701238 -8.1620807 0 1603700 -8.1620897 -8.1620897 0.012615176 0.032343623 0.01225978 -0.0067578745 -8.1620897 0 1603800 -8.16209 -8.16209 -0.046686719 -0.018606136 -0.045809105 -0.075644916 -8.16209 0 1603900 -8.16209 -8.16209 -0.0019127838 -0.0012943166 -0.00094289601 -0.0035011388 -8.16209 0 1604000 -8.16209 -8.16209 -0.0021183445 -0.0008789996 -0.00069932383 -0.0047767101 -8.16209 0 1604100 -8.16209 -8.16209 -1.1089372e-05 4.3254944e-06 -6.8350235e-06 -3.0758586e-05 -8.16209 0 1604116 -8.16209 -8.16209 -0.0001960927 7.598309e-05 -0.00014869081 -0.00051557037 -8.16209 0 Loop time of 9.30597 on 1 procs for 585 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 = -8.16130099298 -8.16208998619 -8.16208998619 Force two-norm initial, final = 0.108957 1.46506e-06 Force max component initial, final = 0.106647 1.38773e-06 Final line search alpha, max atom move = 1 1.38773e-06 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3282 | 8.3282 | 8.3282 | 0.0 | 89.49 Neigh | 0.13836 | 0.13836 | 0.13836 | 0.0 | 1.49 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 1.69 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.01 Other | | 0.6806 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1604116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604116 -8.1564658 -8.1564658 11.21986 -1.0770147 -0.0056831807 34.742277 -8.1564658 0 1604200 -8.1570725 -8.1570725 0.00046470196 0.033831801 0.0352855 -0.067723195 -8.1570725 0 1604300 -8.1570766 -8.1570766 0.12128351 0.10639414 -0.0087938505 0.26625025 -8.1570766 0 1604400 -8.1570768 -8.1570768 0.11076929 0.06401988 0.1382113 0.1300767 -8.1570768 0 1604500 -8.1570769 -8.1570769 -0.011650127 0.013723411 0.015064739 -0.063738531 -8.1570769 0 1604600 -8.1570769 -8.1570769 0.0037773047 0.0060750458 0.0066716657 -0.0014147973 -8.1570769 0 1604700 -8.1570769 -8.1570769 0.0065512658 0.0042353317 0.004407897 0.011010569 -8.1570769 0 1604800 -8.1570769 -8.1570769 0.00026230739 -0.0013637121 -0.0013797736 0.0035304079 -8.1570769 0 1604860 -8.1570769 -8.1570769 0.00040615201 0.00061174136 0.00012426501 0.00048244966 -8.1570769 0 Loop time of 11.7893 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.15646576388 -8.15707689298 -8.15707689298 Force two-norm initial, final = 0.0955701 2.15829e-06 Force max component initial, final = 0.0935711 1.64859e-06 Final line search alpha, max atom move = 1 1.64859e-06 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.095 | 11.095 | 11.095 | 0.0 | 94.11 Neigh | 0.072999 | 0.072999 | 0.072999 | 0.0 | 0.62 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 1.34 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.01 Other | | 0.461 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1604860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604860 -8.1524119 -8.1524119 9.4873554 -1.3156519 0.10438101 29.673337 -8.1524119 0 1604900 -8.1528358 -8.1528358 0.14943205 0.078369702 0.24821744 0.12170899 -8.1528358 0 1605000 -8.1528622 -8.1528622 -0.096973806 0.010254008 -0.13563057 -0.16554486 -8.1528622 0 1605100 -8.1528626 -8.1528626 -0.18074034 -0.1700515 -0.24465789 -0.12751162 -8.1528626 0 1605200 -8.1528627 -8.1528627 -0.030983718 0.01240215 -0.091764875 -0.013588428 -8.1528627 0 1605300 -8.1528629 -8.1528629 -0.0030100385 -0.001870833 -0.0071131928 -4.6089598e-05 -8.1528629 0 1605400 -8.1528629 -8.1528629 -0.00035566842 -0.00080911605 7.1355064e-05 -0.00032924427 -8.1528629 0 1605500 -8.1528629 -8.1528629 -3.7471548e-05 -9.0785095e-05 -1.2925926e-05 -8.7036235e-06 -8.1528629 0 1605579 -8.1528629 -8.1528629 3.1909998e-09 -4.9941397e-09 2.3885737e-08 -9.3185974e-09 -8.1528629 0 Loop time of 11.446 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.15241191516 -8.15286285119 -8.15286285119 Force two-norm initial, final = 0.0816636 2.64335e-09 Force max component initial, final = 0.079962 5.22929e-10 Final line search alpha, max atom move = 0.5 2.61465e-10 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.687 | 10.687 | 10.687 | 0.0 | 93.37 Neigh | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.96 Comm | 0.14188 | 0.14188 | 0.14188 | 0.0 | 1.24 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.505 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 1605579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605579 -8.1490886 -8.1490886 7.8304637 -1.3275697 0.15590511 24.663056 -8.1490886 0 1605600 -8.1493724 -8.1493724 0.15402334 -0.081501355 -0.5057241 1.0492955 -8.1493724 0 1605700 -8.1494033 -8.1494033 -0.13456336 -0.093687143 -0.11722901 -0.19277392 -8.1494033 0 1605800 -8.149404 -8.149404 -0.044599263 -0.045654511 0.002200837 -0.090344114 -8.149404 0 1605900 -8.1494044 -8.1494044 -0.01096169 -0.045289331 -0.0041087156 0.016512977 -8.1494044 0 1606000 -8.1494046 -8.1494046 0.00040038043 -0.012192881 0.011663974 0.0017300476 -8.1494046 0 1606100 -8.1494046 -8.1494046 0.00039023427 0.00083801356 0.0011833737 -0.00085068439 -8.1494046 0 1606200 -8.1494046 -8.1494046 3.8239453e-05 0.00032083038 -0.000302644 9.6531974e-05 -8.1494046 0 1606285 -8.1494046 -8.1494046 -2.7506946e-08 -1.4344936e-07 -7.1974878e-08 1.329034e-07 -8.1494046 0 Loop time of 11.2426 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14908864062 -8.1494045691 -8.1494045691 Force two-norm initial, final = 0.0679051 2.83628e-08 Force max component initial, final = 0.0664922 6.75259e-09 Final line search alpha, max atom move = 0.5 3.37629e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.815 | 10.815 | 10.815 | 0.0 | 96.20 Neigh | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.22 Comm | 0.047228 | 0.047228 | 0.047228 | 0.0 | 0.42 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.01 Other | | 0.3533 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 7 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 : 1606285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606285 -8.1464445 -8.1464445 6.275016 -1.1818762 0.17421348 19.832711 -8.1464445 0 1606300 -8.1466165 -8.1466165 -4.735159 -0.96939452 -9.7146262 -3.5214563 -8.1466165 0 1606400 -8.1466518 -8.1466518 -0.031194393 0.039789164 -0.11191515 -0.021457196 -8.1466518 0 1606500 -8.1466519 -8.1466519 -0.0022760242 0.0017878569 0.016157519 -0.024773448 -8.1466519 0 1606600 -8.1466519 -8.1466519 -0.0074640724 -0.0046596917 -0.012647081 -0.0050854441 -8.1466519 0 1606700 -8.1466519 -8.1466519 -0.00027089327 -0.00012184218 -0.00040083792 -0.0002899997 -8.1466519 0 1606800 -8.1466519 -8.1466519 -8.5515291e-06 9.2075673e-06 -1.6001437e-05 -1.8860717e-05 -8.1466519 0 1606831 -8.1466519 -8.1466519 1.6921361e-07 1.5794208e-07 2.2300095e-07 1.2669779e-07 -8.1466519 0 Loop time of 8.70634 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 = -8.14644447449 -8.14665193039 -8.14665193039 Force two-norm initial, final = 0.0546228 2.1809e-09 Force max component initial, final = 0.0534913 6.01643e-10 Final line search alpha, max atom move = 1 6.01643e-10 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9141 | 7.9141 | 7.9141 | 0.0 | 90.90 Neigh | 0.072099 | 0.072099 | 0.072099 | 0.0 | 0.83 Comm | 0.25783 | 0.25783 | 0.25783 | 0.0 | 2.96 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.01 Other | | 0.4609 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 16 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 : 1606831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606831 -8.144433 -8.144433 4.786884 -0.96888056 0.16894626 15.160586 -8.144433 0 1606900 -8.1445529 -8.1445529 0.048180588 0.20182801 -0.11602042 0.058734173 -8.1445529 0 1607000 -8.1445562 -8.1445562 0.05325803 0.20428685 0.0042540751 -0.048766835 -8.1445562 0 1607100 -8.1445563 -8.1445563 0.0040055299 0.0075928839 -0.00081665484 0.0052403607 -8.1445563 0 1607200 -8.1445563 -8.1445563 0.0017603567 0.0011133249 0.001337884 0.0028298611 -8.1445563 0 1607242 -8.1445563 -8.1445563 2.4629733e-05 -1.0745251e-05 -1.7625124e-06 8.6396963e-05 -8.1445563 0 Loop time of 6.55067 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14443296451 -8.14455628258 -8.14455628258 Force two-norm initial, final = 0.0417696 2.99136e-07 Force max component initial, final = 0.0409038 2.33105e-07 Final line search alpha, max atom move = 1 2.33105e-07 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2375 | 6.2375 | 6.2375 | 0.0 | 95.22 Neigh | 0.070768 | 0.070768 | 0.070768 | 0.0 | 1.08 Comm | 0.056819 | 0.056819 | 0.056819 | 0.0 | 0.87 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.01 Other | | 0.1846 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 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 : 1607242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607242 -8.143005 -8.143005 3.3240019 -0.77026643 0.14458023 10.597692 -8.143005 0 1607300 -8.1430635 -8.1430635 0.58967502 0.76766991 0.27682538 0.72452976 -8.1430635 0 1607400 -8.1430667 -8.1430667 -0.099087657 -0.084041144 0.0076537005 -0.22087553 -8.1430667 0 1607500 -8.143067 -8.143067 -0.050519138 -0.053220269 0.029593659 -0.1279308 -8.143067 0 1607600 -8.1430671 -8.1430671 -0.0029053527 -0.0035368326 -0.0021447059 -0.0030345195 -8.1430671 0 1607700 -8.1430671 -8.1430671 0.0017025806 0.0029590715 0.00073144399 0.0014172262 -8.1430671 0 1607800 -8.1430671 -8.1430671 0.00048868833 0.0011637478 0.00079581622 -0.00049349906 -8.1430671 0 1607900 -8.1430671 -8.1430671 0.00092949314 -0.0013605543 0.00097499372 0.00317404 -8.1430671 0 1607988 -8.1430671 -8.1430671 -1.5527771e-05 -1.3997368e-05 -1.5224199e-05 -1.7361746e-05 -8.1430671 0 Loop time of 11.845 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.1430049721 -8.14306711006 -8.14306711006 Force two-norm initial, final = 0.0292276 9.28444e-08 Force max component initial, final = 0.0286005 4.68554e-08 Final line search alpha, max atom move = 0.5 2.34277e-08 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 91.78 Neigh | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.22 Comm | 0.24356 | 0.24356 | 0.24356 | 0.0 | 2.06 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Other | | 0.7025 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1607988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607988 -8.1421324 -8.1421324 1.9802825 -0.55450481 0.090969194 6.404383 -8.1421324 0 1608000 -8.1421505 -8.1421505 -0.025227896 -0.16592444 0.0008455977 0.089395151 -8.1421505 0 1608100 -8.1421553 -8.1421553 -0.012460656 -0.0068630063 0.027577715 -0.058096676 -8.1421553 0 1608200 -8.1421555 -8.1421555 0.010266005 0.019802211 0.0089901325 0.002005672 -8.1421555 0 1608300 -8.1421555 -8.1421555 -0.0020567146 -0.0053470649 0.00099133759 -0.0018144166 -8.1421555 0 1608400 -8.1421555 -8.1421555 0.0001990947 -9.5770322e-05 -5.1582703e-05 0.00074463712 -8.1421555 0 1608493 -8.1421555 -8.1421555 1.0725935e-05 3.1992698e-05 1.6852863e-05 -1.6667755e-05 -8.1421555 0 Loop time of 8.01084 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14213235798 -8.14215547926 -8.14215547926 Force two-norm initial, final = 0.0176821 1.29705e-07 Force max component initial, final = 0.0172871 8.6367e-08 Final line search alpha, max atom move = 1 8.6367e-08 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4045 | 7.4045 | 7.4045 | 0.0 | 92.43 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.31 Comm | 0.18199 | 0.18199 | 0.18199 | 0.0 | 2.27 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.27 Other | | 0.3781 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 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 : 1608493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608493 -8.1418073 -8.1418073 0.7290574 -0.25702023 0.05297997 2.3912125 -8.1418073 0 1608500 -8.1418095 -8.1418095 -0.074371882 -0.071980301 -0.080718843 -0.070416502 -8.1418095 0 1608600 -8.1418105 -8.1418105 0.011033643 0.0088942485 0.011591332 0.01261535 -8.1418105 0 1608700 -8.1418106 -8.1418106 -0.00046306306 1.9581796e-05 0.0022456549 -0.0036544259 -8.1418106 0 1608800 -8.1418106 -8.1418106 -0.001021006 -0.0017204706 -0.0025848911 0.0012423438 -8.1418106 0 1608900 -8.1418106 -8.1418106 -0.00034846431 -0.00094060447 -0.00068259895 0.0005778105 -8.1418106 0 1609000 -8.1418106 -8.1418106 7.9385201e-05 8.6487265e-05 0.00015875669 -7.08835e-06 -8.1418106 0 1609100 -8.1418106 -8.1418106 -4.0840988e-09 -4.5336613e-09 9.2592016e-10 -8.6445553e-09 -8.1418106 0 1609200 -8.1418106 -8.1418106 -5.3762737e-11 -1.6775628e-09 -2.0455274e-09 3.561802e-09 -8.1418106 0 1609225 -8.1418106 -8.1418106 1.4633435e-10 7.7521855e-12 1.2057468e-10 3.1067619e-10 -8.1418106 0 Loop time of 11.5103 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14180728005 -8.14181056388 -8.14181056388 Force two-norm initial, final = 0.0066158 1.53218e-12 Force max component initial, final = 0.00645523 8.38692e-13 Final line search alpha, max atom move = 1 8.38692e-13 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 92.84 Neigh | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Comm | 0.22668 | 0.22668 | 0.22668 | 0.0 | 1.97 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.017897 | 0.017897 | 0.017897 | 0.0 | 0.16 Other | | 0.5782 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1609225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609225 -8.1420253 -8.1420253 -0.45034171 0.094003899 0.031633119 -1.4766621 -8.1420253 0 1609300 -8.1420265 -8.1420265 0.02486363 0.044917337 0.036093596 -0.0064200418 -8.1420265 0 1609400 -8.1420265 -8.1420265 0.0015597412 0.0053576996 0.0064419237 -0.0071203999 -8.1420265 0 1609500 -8.1420265 -8.1420265 -0.0064525321 -0.0018135881 -0.0027705947 -0.014773414 -8.1420265 0 1609600 -8.1420265 -8.1420265 0.002188573 0.004379619 0.0055965112 -0.0034104112 -8.1420265 0 1609698 -8.1420265 -8.1420265 0.00035813896 0.0003867489 0.0003517303 0.00033593769 -8.1420265 0 Loop time of 7.45145 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 = -8.14202525467 -8.14202652993 -8.14202652993 Force two-norm initial, final = 0.00407085 1.86177e-06 Force max component initial, final = 0.00398652 1.04407e-06 Final line search alpha, max atom move = 1 1.04407e-06 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0711 | 7.0711 | 7.0711 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053967 | 0.053967 | 0.053967 | 0.0 | 0.72 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.01 Other | | 0.3252 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 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 : 1609698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609698 -8.1427912 -8.1427912 -1.6156059 0.40421261 0.0041717798 -5.2552021 -8.1427912 0 1609700 -8.1427921 -8.1427921 -0.46139947 -0.5812189 -0.59334493 -0.2096346 -8.1427921 0 1609800 -8.1428067 -8.1428067 0.09989739 0.024990432 0.075531139 0.1991706 -8.1428067 0 1609900 -8.1428071 -8.1428071 0.076021555 0.056449778 0.074174009 0.097440879 -8.1428071 0 1610000 -8.1428073 -8.1428073 0.046291121 0.012091744 0.05405003 0.072731591 -8.1428073 0 1610100 -8.1428077 -8.1428077 0.0024216941 -0.00085466996 -0.0012699236 0.0093896758 -8.1428077 0 1610200 -8.1428077 -8.1428077 -0.00097440504 -0.0010288154 -0.00082525191 -0.0010691478 -8.1428077 0 1610281 -8.1428077 -8.1428077 5.2742989e-05 0.0002174029 0.00013209303 -0.00019126696 -8.1428077 0 Loop time of 9.19707 on 1 procs for 583 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.14279122004 -8.14280767722 -8.14280767722 Force two-norm initial, final = 0.0144973 9.29384e-07 Force max component initial, final = 0.014187 5.86842e-07 Final line search alpha, max atom move = 1 5.86842e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4234 | 8.4234 | 8.4234 | 0.0 | 91.59 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.01 Comm | 0.1925 | 0.1925 | 0.1925 | 0.0 | 2.09 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.19 Other | | 0.5621 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 2 Dangerous builds = 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 : 1610281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610281 -8.1441147 -8.1441147 -2.8404343 0.54618819 -0.061182901 -9.0063081 -8.1441147 0 1610300 -8.1441548 -8.1441548 -0.12255771 -0.23899962 0.46094198 -0.58961547 -8.1441548 0 1610400 -8.1441622 -8.1441622 0.024742323 -0.037114982 0.38672245 -0.2753805 -8.1441622 0 1610500 -8.1441637 -8.1441637 -0.2255291 -0.28199416 -0.071185459 -0.32340767 -8.1441637 0 1610600 -8.1441639 -8.1441639 -0.040415928 -0.023479666 -0.11950829 0.021740167 -8.1441639 0 1610700 -8.1441639 -8.1441639 0.0020178088 0.0074871972 0.0023407124 -0.0037744832 -8.1441639 0 1610800 -8.144164 -8.144164 0.00054317945 0.0053269381 -0.0042859101 0.00058851033 -8.144164 0 1610900 -8.144164 -8.144164 0.0015428464 8.3680621e-05 0.0044857778 5.9080911e-05 -8.144164 0 1610997 -8.144164 -8.144164 9.887438e-07 -1.5286779e-06 9.0022887e-06 -4.5073794e-06 -8.144164 0 Loop time of 11.3111 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.14411469864 -8.14416395562 -8.14416395562 Force two-norm initial, final = 0.0248187 2.41639e-07 Force max component initial, final = 0.0243111 4.91134e-08 Final line search alpha, max atom move = 0.5 2.45567e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 93.27 Neigh | 0.0040638 | 0.0040638 | 0.0040638 | 0.0 | 0.04 Comm | 0.17784 | 0.17784 | 0.17784 | 0.0 | 1.57 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.01 Other | | 0.5775 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 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 : 1610997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610997 -8.1460185 -8.1460185 -3.9805024 0.80161558 -0.070930233 -12.672193 -8.1460185 0 1611000 -8.1460258 -8.1460258 1.5658626 -2.5221454 -1.0297121 8.2494453 -8.1460258 0 1611100 -8.1461144 -8.1461144 0.093024576 0.12778675 -0.39184395 0.54313093 -8.1461144 0 1611200 -8.1461173 -8.1461173 0.1798324 0.24598688 0.10882701 0.18468332 -8.1461173 0 1611300 -8.1461177 -8.1461177 0.044035728 -0.063155895 0.17624065 0.019022426 -8.1461177 0 1611400 -8.1461179 -8.1461179 0.056577203 0.074863105 0.095095126 -0.00022662288 -8.1461179 0 1611500 -8.1461179 -8.1461179 0.0071031821 0.0081157635 0.0069179728 0.00627581 -8.1461179 0 1611587 -8.1461179 -8.1461179 -4.134317e-05 1.6550658e-06 -1.3864037e-05 -0.00011182054 -8.1461179 0 Loop time of 9.33704 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 = -8.14601850407 -8.14611790363 -8.14611790363 Force two-norm initial, final = 0.0349253 3.23656e-07 Force max component initial, final = 0.0342007 3.01787e-07 Final line search alpha, max atom move = 1 3.01787e-07 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5638 | 8.5638 | 8.5638 | 0.0 | 91.72 Neigh | 0.062651 | 0.062651 | 0.062651 | 0.0 | 0.67 Comm | 0.22226 | 0.22226 | 0.22226 | 0.0 | 2.38 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.01 Other | | 0.4868 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 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 : 1611587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611587 -8.1485379 -8.1485379 -5.1876824 0.96011106 -0.10522894 -16.417929 -8.1485379 0 1611600 -8.1486718 -8.1486718 -1.824267 0.20124917 -0.16134069 -5.5127094 -8.1486718 0 1611700 -8.1487063 -8.1487063 0.29449812 0.34076373 0.28579712 0.25693351 -8.1487063 0 1611800 -8.1487074 -8.1487074 -0.079762969 -0.054102585 -0.053509611 -0.13167671 -8.1487074 0 1611900 -8.1487074 -8.1487074 0.014714328 -0.0017086316 0.0023819043 0.04346971 -8.1487074 0 1612000 -8.1487075 -8.1487075 -0.11132762 -0.12991778 -0.13838843 -0.065676659 -8.1487075 0 1612100 -8.1487075 -8.1487075 -0.0018511952 -0.0026214803 -0.006670176 0.0037380707 -8.1487075 0 1612200 -8.1487075 -8.1487075 0.0007809985 -0.0017935876 -0.0028295099 0.0069660931 -8.1487075 0 1612300 -8.1487075 -8.1487075 0.00054620332 -0.00085942868 0.00045180723 0.0020462314 -8.1487075 0 1612400 -8.1487075 -8.1487075 -0.00020094229 -0.00010188438 -0.00067896092 0.00017801843 -8.1487075 0 1612500 -8.1487075 -8.1487075 -1.6949317e-05 -2.2840227e-05 -1.0124591e-05 -1.7883132e-05 -8.1487075 0 1612582 -8.1487075 -8.1487075 -2.8436892e-05 -1.8377222e-05 -5.1442349e-05 -1.5491103e-05 -8.1487075 0 Loop time of 15.7581 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 = -8.14853794323 -8.14870748297 -8.14870748297 Force two-norm initial, final = 0.0452275 1.55067e-07 Force max component initial, final = 0.0442992 1.38763e-07 Final line search alpha, max atom move = 1 1.38763e-07 Iterations, force evaluations = 995 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.114 | 15.114 | 15.114 | 0.0 | 95.91 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 0.13 Comm | 0.094005 | 0.094005 | 0.094005 | 0.0 | 0.60 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0021255 | 0.0021255 | 0.0021255 | 0.0 | 0.01 Other | | 0.527 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1612582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612582 -8.1517258 -8.1517258 -6.4208975 1.0354361 -0.13004453 -20.168084 -8.1517258 0 1612600 -8.1519468 -8.1519468 2.7326209 4.6230425 -0.52137056 4.0961908 -8.1519468 0 1612700 -8.1519841 -8.1519841 -0.18459445 -0.17355594 -0.021051403 -0.35917601 -8.1519841 0 1612800 -8.151985 -8.151985 0.010840096 -0.14523411 0.08457768 0.093176722 -8.151985 0 1612900 -8.1519854 -8.1519854 -0.0079239487 0.0090933946 -0.072644093 0.039778852 -8.1519854 0 1613000 -8.1519855 -8.1519855 -0.014627545 -0.034918998 -0.013706487 0.0047428509 -8.1519855 0 1613100 -8.1519855 -8.1519855 0.0039771089 0.0038535432 0.018615758 -0.010537975 -8.1519855 0 1613200 -8.1519855 -8.1519855 0.0012232722 0.0049798844 -0.0051668564 0.0038567886 -8.1519855 0 1613300 -8.1519855 -8.1519855 0.0007156963 0.00097079305 0.00015015354 0.0010261423 -8.1519855 0 1613400 -8.1519855 -8.1519855 0.00039809548 0.00026955403 0.00035090338 0.00057382902 -8.1519855 0 1613414 -8.1519855 -8.1519855 0.00039504263 0.00054250364 0.0002790943 0.00036352994 -8.1519855 0 Loop time of 13.181 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 = -8.15172579705 -8.1519855283 -8.1519855283 Force two-norm initial, final = 0.0555289 2.13784e-06 Force max component initial, final = 0.0544007 1.46272e-06 Final line search alpha, max atom move = 1 1.46272e-06 Iterations, force evaluations = 832 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.373 | 12.373 | 12.373 | 0.0 | 93.87 Neigh | 0.080145 | 0.080145 | 0.080145 | 0.0 | 0.61 Comm | 0.24255 | 0.24255 | 0.24255 | 0.0 | 1.84 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.01 Other | | 0.4837 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 1613414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613414 -8.1556332 -8.1556332 -7.622964 1.0267687 -0.10024277 -23.795418 -8.1556332 0 1613500 -8.1559936 -8.1559936 -0.12171458 0.38759572 -0.3287614 -0.42397806 -8.1559936 0 1613600 -8.1559987 -8.1559987 0.24690549 0.48772686 0.170961 0.0820286 -8.1559987 0 1613700 -8.1560002 -8.1560002 -0.015160513 0.16106635 -0.17657006 -0.02997783 -8.1560002 0 1613800 -8.1560022 -8.1560022 -0.00055491609 -0.00612872 0.0074425252 -0.0029785534 -8.1560022 0 1613900 -8.1560022 -8.1560022 0.0012837834 0.0019512012 0.00033411711 0.0015660319 -8.1560022 0 1614000 -8.1560022 -8.1560022 0.0002098862 4.6371776e-05 0.00022063823 0.00036264859 -8.1560022 0 1614100 -8.1560022 -8.1560022 7.6112486e-06 4.4616941e-06 8.6209528e-06 9.751099e-06 -8.1560022 0 1614135 -8.1560022 -8.1560022 1.940846e-08 7.0421624e-07 -2.5452989e-08 -6.2053787e-07 -8.1560022 0 Loop time of 11.6043 on 1 procs for 721 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.15563318107 -8.15600219447 -8.15600219447 Force two-norm initial, final = 0.065491 4.35353e-09 Force max component initial, final = 0.06416 1.89784e-09 Final line search alpha, max atom move = 0.5 9.48919e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 93.51 Neigh | 0.093736 | 0.093736 | 0.093736 | 0.0 | 0.81 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 1.11 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.017889 | 0.017889 | 0.017889 | 0.0 | 0.15 Other | | 0.5119 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 18 Dangerous builds = 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 : 1614135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614135 -8.1603056 -8.1603056 -8.8358634 0.86066912 -0.032052734 -27.336207 -8.1603056 0 1614200 -8.1607797 -8.1607797 -0.53430935 -1.0565751 -0.50464887 -0.041704026 -8.1607797 0 1614300 -8.1607941 -8.1607941 0.068925712 -0.26585166 -0.11127714 0.58390594 -8.1607941 0 1614400 -8.1607979 -8.1607979 0.013601835 0.30250236 -0.030236627 -0.23146023 -8.1607979 0 1614500 -8.1608012 -8.1608012 -0.047346373 -0.034373649 -0.0081727426 -0.099492727 -8.1608012 0 1614600 -8.1608026 -8.1608026 0.024254993 -0.089742695 0.090630284 0.071877392 -8.1608026 0 1614700 -8.1608027 -8.1608027 0.0086223056 0.0012400103 0.01273072 0.011896186 -8.1608027 0 1614800 -8.1608027 -8.1608027 0.00096095693 -0.00019051168 0.0021987298 0.00087465272 -8.1608027 0 1614900 -8.1608027 -8.1608027 0.00033225036 0.00064195694 -5.6079843e-05 0.00041087399 -8.1608027 0 1614991 -8.1608027 -8.1608027 -1.5763452e-05 -1.5384722e-05 -1.4746321e-05 -1.7159314e-05 -8.1608027 0 Loop time of 13.796 on 1 procs for 856 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.16030562268 -8.16080266017 -8.16080266017 Force two-norm initial, final = 0.0752045 7.39004e-08 Force max component initial, final = 0.0736733 4.62458e-08 Final line search alpha, max atom move = 1 4.62458e-08 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.207 | 13.207 | 13.207 | 0.0 | 95.73 Neigh | 0.11794 | 0.11794 | 0.11794 | 0.0 | 0.85 Comm | 0.21595 | 0.21595 | 0.21595 | 0.0 | 1.57 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.16 Other | | 0.2328 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 1614991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614991 -8.1657737 -8.1657737 -10.024561 0.48969357 0.10207008 -30.665447 -8.1657737 0 1615000 -8.1662359 -8.1662359 -17.593797 -16.680194 -10.290507 -25.81069 -8.1662359 0 1615100 -8.1664046 -8.1664046 0.20522802 -0.16908449 1.5029959 -0.71822736 -8.1664046 0 1615200 -8.1664115 -8.1664115 0.27436754 0.30184778 -0.08904219 0.61029704 -8.1664115 0 1615300 -8.166412 -8.166412 -0.14843895 -0.16582757 -0.069128122 -0.21036115 -8.166412 0 1615400 -8.1664123 -8.1664123 -0.026438507 -0.021642622 -0.021931779 -0.03574112 -8.1664123 0 1615500 -8.1664124 -8.1664124 -0.0023119501 -0.012017601 -0.01349858 0.018580331 -8.1664124 0 1615600 -8.1664124 -8.1664124 0.00074284298 0.00075586214 0.00074379377 0.00072887305 -8.1664124 0 1615700 -8.1664124 -8.1664124 1.3456648e-05 1.867978e-05 1.6268581e-05 5.4215837e-06 -8.1664124 0 1615744 -8.1664124 -8.1664124 -1.6747182e-07 -5.0956129e-06 5.2085166e-06 -6.1531917e-07 -8.1664124 0 Loop time of 11.92 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.16577371768 -8.16641235638 -8.16641235638 Force two-norm initial, final = 0.084336 2.32936e-08 Force max component initial, final = 0.0826027 1.40228e-08 Final line search alpha, max atom move = 0.5 7.01142e-09 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 92.17 Neigh | 0.053821 | 0.053821 | 0.053821 | 0.0 | 0.45 Comm | 0.20382 | 0.20382 | 0.20382 | 0.0 | 1.71 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.038304 | 0.038304 | 0.038304 | 0.0 | 0.32 Other | | 0.6375 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1615744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615744 -8.1720279 -8.1720279 -11.119164 -0.14557434 0.3443658 -33.556285 -8.1720279 0 1615800 -8.1727694 -8.1727694 -0.43848679 2.6078887 -3.0566525 -0.86669662 -8.1727694 0 1615900 -8.1728083 -8.1728083 -0.0031822321 0.12668233 -0.18543099 0.049201969 -8.1728083 0 1616000 -8.1728086 -8.1728086 -0.024439096 0.020127419 0.0057764275 -0.099221134 -8.1728086 0 1616100 -8.1728088 -8.1728088 0.081670035 0.27565754 0.1388028 -0.16945023 -8.1728088 0 1616200 -8.1728088 -8.1728088 -0.010805767 -0.00750134 -0.010755402 -0.014160559 -8.1728088 0 1616300 -8.1728088 -8.1728088 -0.00096991764 -0.00057370185 -0.001159112 -0.0011769391 -8.1728088 0 1616329 -8.1728088 -8.1728088 -0.00088453528 -0.0012093019 -0.0010473293 -0.00039697466 -8.1728088 0 Loop time of 9.38354 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.17202789353 -8.17280883923 -8.17280883923 Force two-norm initial, final = 0.092285 5.06727e-06 Force max component initial, final = 0.0903373 3.25322e-06 Final line search alpha, max atom move = 1 3.25322e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6872 | 8.6872 | 8.6872 | 0.0 | 92.58 Neigh | 0.12215 | 0.12215 | 0.12215 | 0.0 | 1.30 Comm | 0.16949 | 0.16949 | 0.16949 | 0.0 | 1.81 Output | 0.016447 | 0.016447 | 0.016447 | 0.0 | 0.18 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.01 Other | | 0.387 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616329 -8.1789743 -8.1789743 -12.035101 -1.2206555 0.75883115 -35.643479 -8.1789743 0 1616400 -8.1798535 -8.1798535 -0.61490507 -0.019762386 0.49650925 -2.3214621 -8.1798535 0 1616500 -8.1798735 -8.1798735 -0.011347467 0.096504201 0.12765134 -0.25819794 -8.1798735 0 1616600 -8.1798739 -8.1798739 0.057404992 0.039279155 -0.022571014 0.15550683 -8.1798739 0 1616700 -8.1798741 -8.1798741 -0.003219875 -0.027248175 0.018081672 -0.0004931223 -8.1798741 0 1616800 -8.1798742 -8.1798742 -0.00058656172 -0.0009022075 -0.00045927099 -0.00039820667 -8.1798742 0 1616831 -8.1798742 -8.1798742 0.00032457347 0.00012688301 4.0083354e-05 0.00080675403 -8.1798742 0 Loop time of 8.12216 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 = -8.1789743452 -8.17987419283 -8.17987419283 Force two-norm initial, final = 0.0981054 2.86001e-06 Force max component initial, final = 0.0958964 2.17064e-06 Final line search alpha, max atom move = 1 2.17064e-06 Iterations, force evaluations = 502 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5402 | 7.5402 | 7.5402 | 0.0 | 92.83 Neigh | 0.2013 | 0.2013 | 0.2013 | 0.0 | 2.48 Comm | 0.11864 | 0.11864 | 0.11864 | 0.0 | 1.46 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.21 Other | | 0.2446 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14827 ave 14827 max 14827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14827 Ave neighs/atom = 127.819 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 : 1616831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616831 -8.1863752 -8.1863752 -12.464397 -2.5749668 1.4587444 -36.276969 -8.1863752 0 1616900 -8.1872808 -8.1872808 -0.27673052 -2.0887364 0.67232391 0.58622094 -8.1872808 0 1617000 -8.1873258 -8.1873258 0.1166485 0.15224162 0.047982557 0.14972133 -8.1873258 0 1617100 -8.187326 -8.187326 -0.018837933 -0.0072930326 -0.03819891 -0.011021856 -8.187326 0 1617200 -8.187326 -8.187326 -1.4579336e-05 -0.00029300843 0.0004824891 -0.00023321868 -8.187326 0 1617300 -8.187326 -8.187326 0.00048080272 -0.0013296579 0.0022722486 0.00049981735 -8.187326 0 1617362 -8.187326 -8.187326 -6.4873886e-05 -0.00017486812 -0.00013954667 0.00011979313 -8.187326 0 Loop time of 9.11586 on 1 procs for 531 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.18637524573 -8.18732600447 -8.18732600447 Force two-norm initial, final = 0.100107 7.07147e-07 Force max component initial, final = 0.0975373 4.69807e-07 Final line search alpha, max atom move = 1 4.69807e-07 Iterations, force evaluations = 531 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3801 | 8.3801 | 8.3801 | 0.0 | 91.93 Neigh | 0.26739 | 0.26739 | 0.26739 | 0.0 | 2.93 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 1.68 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.24 Other | | 0.2935 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617362 -8.1937632 -8.1937632 -12.128799 -4.2474899 2.5254356 -34.664342 -8.1937632 0 1617400 -8.1945759 -8.1945759 -0.32990339 -0.51971658 0.22424571 -0.69423931 -8.1945759 0 1617500 -8.1946421 -8.1946421 0.012973919 0.063849552 -0.069607061 0.044679266 -8.1946421 0 1617600 -8.1946426 -8.1946426 -0.0068897248 -0.045480692 0.05771716 -0.032905643 -8.1946426 0 1617700 -8.1946426 -8.1946426 0.0084791393 0.012936071 -0.0007420981 0.013243445 -8.1946426 0 1617800 -8.1946426 -8.1946426 0.0024747018 0.0056738313 0.0012282226 0.00052205139 -8.1946426 0 1617900 -8.1946426 -8.1946426 2.8379851e-05 6.0975438e-05 1.6272802e-05 7.8913113e-06 -8.1946426 0 1617906 -8.1946426 -8.1946426 7.9219405e-06 9.4161787e-06 9.3534515e-06 4.9961911e-06 -8.1946426 0 Loop time of 9.20753 on 1 procs for 544 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19376318262 -8.19464257005 -8.19464257005 Force two-norm initial, final = 0.0962976 6.17667e-08 Force max component initial, final = 0.0931417 2.52837e-08 Final line search alpha, max atom move = 1 2.52837e-08 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3119 | 8.3119 | 8.3119 | 0.0 | 90.27 Neigh | 0.19843 | 0.19843 | 0.19843 | 0.0 | 2.16 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 1.43 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.01 Other | | 0.5637 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 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 : 1617906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617906 -8.2003883 -8.2003883 -10.645232 -6.099715 4.0549 -29.890882 -8.2003883 0 1618000 -8.201026 -8.201026 0.15209767 0.99316927 -0.8949023 0.35802605 -8.201026 0 1618100 -8.2010416 -8.2010416 -0.24833917 0.026456071 -0.3879593 -0.38351427 -8.2010416 0 1618200 -8.2010433 -8.2010433 0.065410261 -0.32734057 0.16242301 0.36114834 -8.2010433 0 1618300 -8.2010448 -8.2010448 0.11018496 0.044505561 0.20287277 0.08317655 -8.2010448 0 1618400 -8.2010448 -8.2010448 0.00014087726 -0.010109467 0.0040881242 0.0064439748 -8.2010448 0 1618500 -8.2010448 -8.2010448 -1.638877e-05 -0.0010746562 -0.0013301699 0.0023556599 -8.2010448 0 1618600 -8.2010448 -8.2010448 9.2477104e-06 2.9374302e-05 -0.00013067377 0.0001290426 -8.2010448 0 1618632 -8.2010448 -8.2010448 -3.3960022e-05 -0.00042263877 0.00022006083 0.00010069787 -8.2010448 0 Loop time of 11.6111 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 = -8.20038825844 -8.20104482783 -8.20104482783 Force two-norm initial, final = 0.0845902 1.3493e-06 Force max component initial, final = 0.0802684 1.13438e-06 Final line search alpha, max atom move = 1 1.13438e-06 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.802 | 10.802 | 10.802 | 0.0 | 93.03 Neigh | 0.11926 | 0.11926 | 0.11926 | 0.0 | 1.03 Comm | 0.18725 | 0.18725 | 0.18725 | 0.0 | 1.61 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.19 Other | | 0.4801 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14843 ave 14843 max 14843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14843 Ave neighs/atom = 127.957 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 : 1618632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618632 -8.2053175 -8.2053175 -7.7734114 -7.7690535 5.9865575 -21.537738 -8.2053175 0 1618700 -8.2056478 -8.2056478 0.33712149 0.3335134 -0.028268884 0.70611995 -8.2056478 0 1618800 -8.2056536 -8.2056536 -0.2252446 -0.28211957 0.026749404 -0.42036364 -8.2056536 0 1618900 -8.2056554 -8.2056554 0.019058907 -0.043888039 -0.23755822 0.33862298 -8.2056554 0 1619000 -8.205657 -8.205657 0.025855521 -0.31330357 0.45779965 -0.066929514 -8.205657 0 1619100 -8.2056573 -8.2056573 -0.020657547 -0.026538848 -0.016681719 -0.018752074 -8.2056573 0 1619200 -8.2056573 -8.2056573 -0.0018446909 -0.0016258398 -0.0029656817 -0.00094255122 -8.2056573 0 1619300 -8.2056573 -8.2056573 -0.00013135624 -0.00015580439 -0.0001049465 -0.00013331783 -8.2056573 0 1619344 -8.2056573 -8.2056573 -4.437021e-06 -3.3844503e-06 -5.4439769e-06 -4.4826356e-06 -8.2056573 0 Loop time of 11.2858 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.2053175211 -8.20565730666 -8.20565730666 Force two-norm initial, final = 0.0648871 1.43862e-07 Force max component initial, final = 0.0578092 3.50527e-08 Final line search alpha, max atom move = 0.5 1.75263e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.523 | 10.523 | 10.523 | 0.0 | 93.24 Neigh | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.97 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 1.07 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.017778 | 0.017778 | 0.017778 | 0.0 | 0.16 Other | | 0.5143 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 1619344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619344 -8.207811 -8.207811 -3.9860583 -9.1373325 7.9471221 -10.767965 -8.207811 0 1619400 -8.2078958 -8.2078958 -0.20878843 -0.30659303 -0.62509235 0.30532008 -8.2078958 0 1619500 -8.2078969 -8.2078969 -0.094474991 -0.04069815 -0.1378437 -0.10488312 -8.2078969 0 1619600 -8.2078974 -8.2078974 -0.086903016 -0.043776585 -0.1489865 -0.067945965 -8.2078974 0 1619700 -8.2078976 -8.2078976 0.063790931 -0.15792327 -0.085603284 0.43489934 -8.2078976 0 1619800 -8.2078978 -8.2078978 0.0048831063 -0.015155776 0.022552644 0.0072524518 -8.2078978 0 1619900 -8.2078978 -8.2078978 0.03297276 -0.0080746609 0.06090067 0.046092272 -8.2078978 0 1620000 -8.2078978 -8.2078978 0.0062326437 -0.0060011682 0.013683516 0.011015583 -8.2078978 0 1620100 -8.2078978 -8.2078978 -0.0027899185 -0.0045986498 -0.00032573908 -0.0034453665 -8.2078978 0 1620178 -8.2078978 -8.2078978 1.4887785e-05 -7.8444997e-06 6.1069984e-05 -8.5621305e-06 -8.2078978 0 Loop time of 13.265 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20781100073 -8.2078978422 -8.2078978422 Force two-norm initial, final = 0.0439867 1.90141e-07 Force max component initial, final = 0.0288928 1.63794e-07 Final line search alpha, max atom move = 0.5 8.18969e-08 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.36 | 12.36 | 12.36 | 0.0 | 93.18 Neigh | 0.026856 | 0.026856 | 0.026856 | 0.0 | 0.20 Comm | 0.32834 | 0.32834 | 0.32834 | 0.0 | 2.48 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0017676 | 0.0017676 | 0.0017676 | 0.0 | 0.01 Other | | 0.5479 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 1620178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620178 -8.2078071 -8.2078071 0.17415713 -9.3549289 9.4301932 0.4472071 -8.2078071 0 1620200 -8.2078142 -8.2078142 0.00037664255 -0.0028756024 0.0019840353 0.0020214947 -8.2078142 0 1620300 -8.2078142 -8.2078142 0.0024941782 -0.0012998573 0.0033941557 0.0053882364 -8.2078142 0 1620400 -8.2078142 -8.2078142 0.00018323584 0.00028195647 0.00045218886 -0.00018443781 -8.2078142 0 1620500 -8.2078142 -8.2078142 0.00051693411 0.0022139849 -0.0010666163 0.00040343375 -8.2078142 0 1620600 -8.2078142 -8.2078142 0.00043578371 0.00050468437 0.00046458679 0.00033807998 -8.2078142 0 1620693 -8.2078142 -8.2078142 -5.2359859e-05 -5.4574534e-05 -5.1231084e-05 -5.1273958e-05 -8.2078142 0 Loop time of 8.16784 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 = -8.20780710384 -8.20781422636 -8.20781422636 Force two-norm initial, final = 0.0356574 2.49153e-07 Force max component initial, final = 0.0252993 1.46454e-07 Final line search alpha, max atom move = 1 1.46454e-07 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7036 | 7.7036 | 7.7036 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096063 | 0.096063 | 0.096063 | 0.0 | 1.18 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.01 Other | | 0.3669 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 7:14:57 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 Created orthogonal box = (0 0 0) to (6.48155 3.74212 177.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.64206 7.48424 9.16629 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -8.036813 -8.036813 296.41023 -22.777105 -22.777105 934.7849 -8.036813 0 100 -8.1725937 -8.1725937 2.0727408 8.3431925 -0.80526099 -1.3197092 -8.1725937 0 200 -8.1742091 -8.1742091 5.3044286 14.012315 -1.33886 3.2398311 -8.1742091 0 300 -8.1746087 -8.1746087 -0.33305405 0.3124457 -1.832177 0.52056918 -8.1746087 0 400 -8.1747245 -8.1747245 0.27088357 0.037667373 0.3474302 0.42755314 -8.1747245 0 500 -8.1747271 -8.1747271 0.027620746 -0.55559318 0.21460132 0.4238541 -8.1747271 0 600 -8.1747296 -8.1747296 -0.099920276 -0.21551261 0.090519694 -0.17476791 -8.1747296 0 700 -8.1747299 -8.1747299 0.049402258 0.02573514 0.14946957 -0.026997936 -8.1747299 0 800 -8.1747965 -8.1747965 -4.6062924 -4.541533 -3.6722028 -5.6051413 -8.1747965 0 900 -8.1965727 -8.1965727 -7.6280459 -12.235523 3.2195701 -13.868185 -8.1965727 0 1000 -8.200841 -8.200841 4.7276689 8.1283716 5.4587613 0.59587379 -8.200841 0 1100 -8.2026174 -8.2026174 5.2252184 23.117716 2.5749 -10.016961 -8.2026174 0 1200 -8.2049737 -8.2049737 5.4442249 3.3146659 4.5349058 8.4831031 -8.2049737 0 1300 -8.205412 -8.205412 -0.55330085 -0.15607064 -2.1895814 0.68574947 -8.205412 0 1400 -8.2057662 -8.2057662 0.74815476 2.1905204 0.31934042 -0.26539656 -8.2057662 0 1500 -8.205937 -8.205937 -0.39165636 -1.1121017 -0.99800869 0.93514136 -8.205937 0 1600 -8.2060321 -8.2060321 0.94813929 2.6406528 1.6192532 -1.4154882 -8.2060321 0 1700 -8.206052 -8.206052 -0.64698723 0.54481825 -0.90971107 -1.5760689 -8.206052 0 1800 -8.2060932 -8.2060932 -0.16917292 -0.23116431 -0.61798879 0.34163433 -8.2060932 0 1900 -8.2061285 -8.2061285 -3.0433142 -2.138655 -2.0938305 -4.8974572 -8.2061285 0 2000 -8.2061434 -8.2061434 0.12668477 -0.34663599 0.48476846 0.24192185 -8.2061434 0 2100 -8.2061503 -8.2061503 -0.071550981 1.0781896 -0.67356893 -0.61927365 -8.2061503 0 2200 -8.2061584 -8.2061584 0.043318922 0.23522759 -0.12539327 0.020122448 -8.2061584 0 2300 -8.2061724 -8.2061724 0.11016459 0.1001093 0.023015549 0.20736894 -8.2061724 0 2400 -8.2061728 -8.2061728 -0.014499595 0.057101774 -0.095910167 -0.0046903919 -8.2061728 0 2500 -8.2061729 -8.2061729 -0.011301361 -0.019964949 0.014297127 -0.02823626 -8.2061729 0 2600 -8.2061731 -8.2061731 0.019019409 0.026299964 0.012855513 0.017902751 -8.2061731 0 2700 -8.2061731 -8.2061731 0.003884576 0.0080299959 -0.0093521235 0.012975856 -8.2061731 0 2800 -8.2061731 -8.2061731 -0.0031231974 -0.0037679295 -0.0034144693 -0.0021871934 -8.2061731 0 2900 -8.2061732 -8.2061732 0.0025887504 0.0052271255 0.00070939422 0.0018297313 -8.2061732 0 3000 -8.2061732 -8.2061732 0.0022948412 0.002693853 0.0011456018 0.0030450689 -8.2061732 0 3100 -8.2061732 -8.2061732 -0.00062699647 -0.0014556986 -0.00080927188 0.00038398106 -8.2061732 0 3173 -8.2061732 -8.2061732 1.2821071e-06 7.8155721e-06 -2.9453895e-06 -1.0238612e-06 -8.2061732 0 Loop time of 52.1377 on 1 procs for 3173 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 = -8.03681303747 -8.20617315385 -8.20617315385 Force two-norm initial, final = 2.64014 3.1243e-07 Force max component initial, final = 2.50783 6.01646e-08 Final line search alpha, max atom move = 0.5 3.00823e-08 Iterations, force evaluations = 3173 6330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.773 | 46.773 | 46.773 | 0.0 | 89.71 Neigh | 1.909 | 1.909 | 1.909 | 0.0 | 3.66 Comm | 0.80225 | 0.80225 | 0.80225 | 0.0 | 1.54 Output | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.653 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3446 ave 3446 max 3446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14851 ave 14851 max 14851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14851 Ave neighs/atom = 128.026 Neighbor list builds = 556 Dangerous builds = 340 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -8.0349545 -8.0349545 296.99315 61.427657 -104.02208 933.57387 -8.0349545 0 3200 -8.1641612 -8.1641612 7.3091649 12.258027 3.3450341 6.3244337 -8.1641612 0 3300 -8.1707397 -8.1707397 13.566302 10.101734 22.235732 8.3614392 -8.1707397 0 3400 -8.172568 -8.172568 3.2407105 5.7045512 1.2892403 2.72834 -8.172568 0 3500 -8.1942499 -8.1942499 -9.0597056 -3.3665471 -24.93563 1.1230602 -8.1942499 0 3600 -8.2017988 -8.2017988 -1.5316934 -13.969231 -3.0754028 12.449554 -8.2017988 0 3700 -8.2044063 -8.2044063 1.0913062 7.5459248 -7.9422156 3.6702093 -8.2044063 0 3800 -8.2056327 -8.2056327 -9.7845572 3.4700236 -9.9495638 -22.874131 -8.2056327 0 3900 -8.2063124 -8.2063124 -0.95562535 -1.1815545 -0.1942695 -1.491052 -8.2063124 0 4000 -8.207699 -8.207699 -0.15647811 0.91670064 -2.261539 0.87540408 -8.207699 0 4100 -8.2078471 -8.2078471 -1.2927207 -3.0482465 -0.51584645 -0.31406923 -8.2078471 0 4200 -8.2080707 -8.2080707 0.29584823 0.82406358 0.53999244 -0.47651132 -8.2080707 0 4300 -8.2080921 -8.2080921 0.66226335 0.5590435 1.1181636 0.30958297 -8.2080921 0 4400 -8.2081036 -8.2081036 -0.34533707 -0.47935564 -1.0810668 0.52441122 -8.2081036 0 4500 -8.2081122 -8.2081122 -0.47399238 -0.12800561 -0.042217002 -1.2517545 -8.2081122 0 4600 -8.2081158 -8.2081158 -0.20617339 -0.71678891 -0.83043455 0.92870329 -8.2081158 0 4700 -8.2081208 -8.2081208 -0.42039037 -0.24845849 -0.20608312 -0.80662951 -8.2081208 0 4800 -8.2081214 -8.2081214 0.096545018 0.090375414 0.087258799 0.11200084 -8.2081214 0 4900 -8.2081215 -8.2081215 -0.066719778 -0.11415611 -0.12113402 0.035130799 -8.2081215 0 5000 -8.2081216 -8.2081216 0.012491402 0.053024345 -0.0057983182 -0.0097518212 -8.2081216 0 5100 -8.2081217 -8.2081217 -0.0034906721 0.031007268 0.0049626783 -0.046441963 -8.2081217 0 5200 -8.2081218 -8.2081218 -0.009473511 -0.0081734988 -0.010711293 -0.0095357416 -8.2081218 0 5300 -8.2081218 -8.2081218 0.0058000503 -0.0032176718 0.013233724 0.0073840982 -8.2081218 0 5400 -8.2081218 -8.2081218 0.00078789393 -0.000261314 0.0029154025 -0.00029040668 -8.2081218 0 5500 -8.2081218 -8.2081218 0.00013493625 0.00034195208 9.9938697e-06 5.2862796e-05 -8.2081218 0 5600 -8.2081218 -8.2081218 7.9057383e-05 0.00020298981 -6.7639195e-05 0.00010182153 -8.2081218 0 5634 -8.2081218 -8.2081218 -4.6283906e-08 -4.1117192e-08 -6.780792e-08 -2.9926606e-08 -8.2081218 0 Loop time of 40.8097 on 1 procs for 2461 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 = -8.03495452981 -8.20812177074 -8.20812177074 Force two-norm initial, final = 2.65375 1.79886e-08 Force max component initial, final = 2.50489 4.20296e-09 Final line search alpha, max atom move = 0.5 2.10148e-09 Iterations, force evaluations = 2461 4908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.447 | 36.447 | 36.447 | 0.0 | 89.31 Neigh | 1.8898 | 1.8898 | 1.8898 | 0.0 | 4.63 Comm | 0.64122 | 0.64122 | 0.64122 | 0.0 | 1.57 Output | 0.021196 | 0.021196 | 0.021196 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.811 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 544 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5634 -8.2080934 -8.2080934 0.053376617 -1.5371505 1.5569285 0.14035182 -8.2080934 0 5700 -8.2080936 -8.2080936 0.0010580073 0.001354274 0.0010583618 0.00076138601 -8.2080936 0 5773 -8.2080936 -8.2080936 2.4972399e-05 -2.2538416e-05 0.00010291503 -5.4594229e-06 -8.2080936 0 Loop time of 2.21879 on 1 procs for 139 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 = -8.20809342748 -8.20809363071 -8.20809363071 Force two-norm initial, final = 0.00588227 3.97359e-07 Force max component initial, final = 0.00417685 2.76084e-07 Final line search alpha, max atom move = 0.5 1.38042e-07 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0998 | 2.0998 | 2.0998 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 1.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Other | | 0.09301 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 5773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5773 -8.2080109 -8.2080109 0.15595453 -1.5164499 1.5747112 0.4096023 -8.2080109 0 5800 -8.2080112 -8.2080112 -0.091819714 -0.089096579 -0.13672384 -0.049638727 -8.2080112 0 5900 -8.2080112 -8.2080112 -0.0011780279 0.002824361 -0.0031302399 -0.0032282049 -8.2080112 0 6000 -8.2080112 -8.2080112 -5.3141617e-05 -0.00014129717 0.00017319555 -0.00019132323 -8.2080112 0 6100 -8.2080112 -8.2080112 2.3267113e-06 -0.0001068093 1.0284607e-06 0.00011276098 -8.2080112 0 6128 -8.2080112 -8.2080112 -3.1666452e-08 1.5351112e-06 6.7750114e-07 -2.3076117e-06 -8.2080112 0 Loop time of 5.644 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 = -8.20801088819 -8.20801118943 -8.20801118943 Force two-norm initial, final = 0.00597242 5.30338e-08 Force max component initial, final = 0.00422457 1.18404e-08 Final line search alpha, max atom move = 0.5 5.9202e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3346 | 5.3346 | 5.3346 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094321 | 0.094321 | 0.094321 | 0.0 | 1.67 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.01 Other | | 0.2142 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 6128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6128 -8.2078771 -8.2078771 0.25295378 -1.4927007 1.5879461 0.66361591 -8.2078771 0 6200 -8.2078776 -8.2078776 0.010633153 0.016702447 0.0095977511 0.0055992616 -8.2078776 0 6300 -8.2078776 -8.2078776 -0.0015055603 -0.0045858689 -0.0061868147 0.0062560028 -8.2078776 0 6350 -8.2078776 -8.2078776 -0.00051940689 -0.00024633024 -0.00079003527 -0.00052185517 -8.2078776 0 Loop time of 3.5548 on 1 procs for 222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20787712542 -8.20787760614 -8.20787760614 Force two-norm initial, final = 0.00612569 3.62735e-06 Force max component initial, final = 0.0042601 2.11941e-06 Final line search alpha, max atom move = 1 2.11941e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.321 | 3.321 | 3.321 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069481 | 0.069481 | 0.069481 | 0.0 | 1.95 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.01 Other | | 0.1637 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 6350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6350 -8.2076955 -8.2076955 0.34352363 -1.4665406 1.5961713 0.90094018 -8.2076955 0 6400 -8.2076962 -8.2076962 0.017990136 0.00075418951 0.049138705 0.0040775139 -8.2076962 0 6500 -8.2076962 -8.2076962 0.0036492741 0.0026877372 0.0064326064 0.0018274787 -8.2076962 0 6600 -8.2076962 -8.2076962 0.00045178337 0.00020495997 0.001066806 8.3584183e-05 -8.2076962 0 6700 -8.2076962 -8.2076962 6.7891694e-05 8.626528e-05 0.00025322738 -0.00013581758 -8.2076962 0 6736 -8.2076962 -8.2076962 2.7620832e-05 -4.8066489e-05 6.861789e-05 6.2311096e-05 -8.2076962 0 Loop time of 6.15289 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20769552407 -8.20769624919 -8.20769624919 Force two-norm initial, final = 0.00632233 3.232e-07 Force max component initial, final = 0.00428221 1.84083e-07 Final line search alpha, max atom move = 0.5 9.20413e-08 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7235 | 5.7235 | 5.7235 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14867 | 0.14867 | 0.14867 | 0.0 | 2.42 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.01 Other | | 0.2797 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 6736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6736 -8.2074696 -8.2074696 0.42891395 -1.4375674 1.6017897 1.1225196 -8.2074696 0 6800 -8.2074706 -8.2074706 0.040327112 0.03661717 0.043265809 0.041098356 -8.2074706 0 6900 -8.2074706 -8.2074706 -0.013837731 -0.015074615 -0.0098617101 -0.016576868 -8.2074706 0 7000 -8.2074706 -8.2074706 0.00078814982 0.00043436626 0.00066573555 0.0012643477 -8.2074706 0 7100 -8.2074706 -8.2074706 1.6479003e-07 4.9094619e-06 6.3654364e-06 -1.0780528e-05 -8.2074706 0 7111 -8.2074706 -8.2074706 -6.632281e-07 2.9951784e-06 3.7809248e-06 -8.7657875e-06 -8.2074706 0 Loop time of 5.9582 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20746962287 -8.20747063989 -8.20747063989 Force two-norm initial, final = 0.0065494 1.37896e-07 Force max component initial, final = 0.00429734 2.97675e-08 Final line search alpha, max atom move = 0.5 1.48838e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6244 | 5.6244 | 5.6244 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091081 | 0.091081 | 0.091081 | 0.0 | 1.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.021235 | 0.021235 | 0.021235 | 0.0 | 0.36 Other | | 0.2213 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7111 -8.2072031 -8.2072031 0.50726404 -1.4066853 1.6023363 1.3261411 -8.2072031 0 7200 -8.2072044 -8.2072044 -0.0065876952 0.011561287 0.011568863 -0.042893236 -8.2072044 0 7300 -8.2072044 -8.2072044 -0.0036505135 0.0055791075 0.0050571106 -0.021587759 -8.2072044 0 7400 -8.2072044 -8.2072044 0.00017546008 0.0016322472 0.0014473477 -0.0025532146 -8.2072044 0 7500 -8.2072044 -8.2072044 -0.0003247428 0.0026500647 -0.0042612024 0.00063690934 -8.2072044 0 7600 -8.2072044 -8.2072044 -7.6123487e-06 0.0001142201 -1.6715737e-05 -0.00012034141 -8.2072044 0 7700 -8.2072044 -8.2072044 -1.0705908e-05 -5.1250205e-05 2.5786197e-05 -6.653718e-06 -8.2072044 0 7756 -8.2072044 -8.2072044 -2.5463139e-07 -9.0024406e-08 -2.1449464e-07 -4.5937513e-07 -8.2072044 0 Loop time of 10.2431 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20720306031 -8.20720440073 -8.20720440073 Force two-norm initial, final = 0.00678646 1.83881e-09 Force max component initial, final = 0.00429887 1.23244e-09 Final line search alpha, max atom move = 1 1.23244e-09 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8571 | 9.8571 | 9.8571 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084524 | 0.084524 | 0.084524 | 0.0 | 0.83 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.01 Other | | 0.2999 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 7756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7756 -8.2068995 -8.2068995 0.57905057 -1.3741096 1.5989504 1.5123109 -8.2068995 0 7800 -8.2069011 -8.2069011 -0.064992354 0.036341478 0.0071404077 -0.23845895 -8.2069011 0 7900 -8.2069012 -8.2069012 0.010751221 -0.0045129767 0.012457396 0.024309244 -8.2069012 0 8000 -8.2069012 -8.2069012 -0.00029824055 0.00038672912 8.5147443e-05 -0.0013665982 -8.2069012 0 8100 -8.2069012 -8.2069012 8.6067101e-05 -0.0012661642 0.00061476197 0.00090960359 -8.2069012 0 8200 -8.2069012 -8.2069012 0.00010012071 9.7852838e-05 1.2837169e-05 0.00018967212 -8.2069012 0 8218 -8.2069012 -8.2069012 -0.00010315029 -8.3532664e-05 -7.3690484e-05 -0.00015222773 -8.2069012 0 Loop time of 7.33309 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20689952331 -8.2069012058 -8.2069012058 Force two-norm initial, final = 0.00702374 5.1683e-07 Force max component initial, final = 0.00428987 4.08413e-07 Final line search alpha, max atom move = 1 4.08413e-07 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9093 | 6.9093 | 6.9093 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09824 | 0.09824 | 0.09824 | 0.0 | 1.34 Output | 0.020626 | 0.020626 | 0.020626 | 0.0 | 0.28 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.01 Other | | 0.3039 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 8218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8218 -8.2065627 -8.2065627 0.64408811 -1.3401403 1.5916643 1.6807403 -8.2065627 0 8300 -8.2065647 -8.2065647 0.0084527534 0.014229446 0.0089823454 0.0021464692 -8.2065647 0 8400 -8.2065647 -8.2065647 0.0035280272 0.0057534998 -0.0026991157 0.0075296975 -8.2065647 0 8500 -8.2065647 -8.2065647 0.00029485632 -0.00046962603 -0.00074504949 0.0020992445 -8.2065647 0 8577 -8.2065647 -8.2065647 3.6937545e-07 4.0375762e-06 -9.8958079e-06 6.966358e-06 -8.2065647 0 Loop time of 5.69152 on 1 procs for 359 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 = -8.20656270803 -8.20656473637 -8.20656473637 Force two-norm initial, final = 0.00725119 2.86721e-07 Force max component initial, final = 0.0045094 5.14702e-08 Final line search alpha, max atom move = 0.5 2.57351e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3158 | 5.3158 | 5.3158 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19657 | 0.19657 | 0.19657 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.01 Other | | 0.1783 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 8577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8577 -8.2061963 -8.2061963 0.70271165 -1.3047981 1.5808907 1.8320423 -8.2061963 0 8600 -8.2061984 -8.2061984 0.027399868 0.1063317 -0.093562354 0.069430253 -8.2061984 0 8700 -8.2061986 -8.2061986 0.0019934765 -0.0013523354 0.0057734665 0.0015592984 -8.2061986 0 8800 -8.2061986 -8.2061986 0.00083996342 0.0011884548 0.0038474761 -0.0025160406 -8.2061986 0 8900 -8.2061986 -8.2061986 0.00010425649 0.00025094261 -9.3181933e-06 7.1145047e-05 -8.2061986 0 9000 -8.2061986 -8.2061986 1.5912053e-05 1.3195513e-05 1.2042147e-05 2.2498499e-05 -8.2061986 0 9100 -8.2061986 -8.2061986 -3.2681083e-06 4.7912569e-06 -5.2186007e-07 -1.4073722e-05 -8.2061986 0 9200 -8.2061986 -8.2061986 -8.4644606e-07 -2.7246564e-06 -1.5976914e-06 1.7830097e-06 -8.2061986 0 9289 -8.2061986 -8.2061986 -1.6270022e-07 -4.9642826e-07 5.0509525e-07 -4.9676764e-07 -8.2061986 0 Loop time of 11.3417 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20619627276 -8.20619864138 -8.20619864138 Force two-norm initial, final = 0.0074626 2.69441e-09 Force max component initial, final = 0.00491546 1.35519e-09 Final line search alpha, max atom move = 1 1.35519e-09 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 1.27 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.18 Modify | 0.017887 | 0.017887 | 0.017887 | 0.0 | 0.16 Other | | 0.3527 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 9289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9289 -8.2058037 -8.2058037 0.74170951 -1.2855143 1.549698 1.9609448 -8.2058037 0 9300 -8.205806 -8.205806 -0.045943812 -0.021463675 -0.043614916 -0.072752845 -8.205806 0 9400 -8.2058064 -8.2058064 0.0050520265 0.013294885 -0.00039289414 0.0022540885 -8.2058064 0 9500 -8.2058064 -8.2058064 -0.00070045063 0.0049111367 0.00017144495 -0.0071839335 -8.2058064 0 9600 -8.2058064 -8.2058064 -0.00068804201 -0.0022618806 -0.0019011704 0.0020989249 -8.2058064 0 9700 -8.2058064 -8.2058064 -9.0545544e-06 0.00015733379 0.00017129538 -0.00035579283 -8.2058064 0 9800 -8.2058064 -8.2058064 3.9171069e-05 5.298377e-05 8.3194259e-06 5.6210012e-05 -8.2058064 0 9840 -8.2058064 -8.2058064 5.8888989e-06 -1.8451208e-05 -1.7695489e-05 5.3813394e-05 -8.2058064 0 Loop time of 8.81844 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 = -8.20580372816 -8.20580640502 -8.20580640502 Force two-norm initial, final = 0.0076377 1.61e-07 Force max component initial, final = 0.00526146 1.44387e-07 Final line search alpha, max atom move = 1 1.44387e-07 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3974 | 8.3974 | 8.3974 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056808 | 0.056808 | 0.056808 | 0.0 | 0.64 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.01 Other | | 0.3629 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 9840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9840 -8.2053884 -8.2053884 0.77698726 -1.2577935 1.5261877 2.0625676 -8.2053884 0 9900 -8.2053913 -8.2053913 -0.05245542 -0.0051699732 0.030903932 -0.18310022 -8.2053913 0 10000 -8.2053913 -8.2053913 -0.043021109 -0.032536855 -0.013070825 -0.083455646 -8.2053913 0 10100 -8.2053914 -8.2053914 -0.0062295636 -0.0061235227 -0.0042031792 -0.008361989 -8.2053914 0 10200 -8.2053914 -8.2053914 0.00014969804 5.2244055e-05 -0.0010254338 0.0014222839 -8.2053914 0 10300 -8.2053914 -8.2053914 0.00024555693 0.0033992942 -0.00060128544 -0.002061338 -8.2053914 0 10400 -8.2053914 -8.2053914 -0.00036396926 -1.8818825e-05 -0.0014082574 0.0003351684 -8.2053914 0 10500 -8.2053914 -8.2053914 0.00082129308 0.0016840951 0.00030506748 0.0004747167 -8.2053914 0 10600 -8.2053914 -8.2053914 0.00015684415 -0.0021883683 0.0025491663 0.00010973449 -8.2053914 0 10700 -8.2053914 -8.2053914 2.3305158e-05 0.0011831731 -0.0011968488 8.3591257e-05 -8.2053914 0 10800 -8.2053914 -8.2053914 -1.7598392e-05 -0.00012506348 9.7586422e-05 -2.5318116e-05 -8.2053914 0 10898 -8.2053914 -8.2053914 1.9968109e-07 1.4164021e-07 1.0858972e-07 3.4881334e-07 -8.2053914 0 Loop time of 16.8771 on 1 procs for 1058 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 = -8.20538840466 -8.20539135315 -8.20539135315 Force two-norm initial, final = 0.0077733 1.8362e-08 Force max component initial, final = 0.00553428 4.56669e-09 Final line search alpha, max atom move = 0.5 2.28334e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.95 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.13 Other | | 0.7664 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 10898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10898 -8.2049534 -8.2049534 0.80488508 -1.2306564 1.499508 2.1458036 -8.2049534 0 10900 -8.2049537 -8.2049537 0.022174282 0.22322398 0.067402081 -0.22410321 -8.2049537 0 11000 -8.2049565 -8.2049565 0.014208592 -0.0050208003 0.03813594 0.0095106371 -8.2049565 0 11100 -8.2049566 -8.2049566 0.012138742 0.045474568 0.01657846 -0.025636801 -8.2049566 0 11200 -8.2049566 -8.2049566 0.0030082597 0.0033518934 -0.0017440777 0.0074169635 -8.2049566 0 11300 -8.2049566 -8.2049566 0.0005473419 0.0033372846 -0.0021166178 0.00042135887 -8.2049566 0 11400 -8.2049566 -8.2049566 -0.00093379428 -0.0012011367 -0.001995213 0.00039496688 -8.2049566 0 11500 -8.2049566 -8.2049566 0.00095934476 0.00085890773 0.0011079995 0.00091112702 -8.2049566 0 11600 -8.2049566 -8.2049566 -1.1118937e-05 -2.210282e-05 -2.1029517e-05 9.7755266e-06 -8.2049566 0 11604 -8.2049566 -8.2049566 8.4261388e-08 1.1508399e-07 -2.5525926e-07 3.9295943e-07 -8.2049566 0 Loop time of 11.2184 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.2049534059 -8.20495659561 -8.20495659561 Force two-norm initial, final = 0.00787622 1.33692e-07 Force max component initial, final = 0.00575779 2.99704e-08 Final line search alpha, max atom move = 0.5 1.49852e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 95.70 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Comm | 0.12358 | 0.12358 | 0.12358 | 0.0 | 1.10 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.03819 | 0.03819 | 0.03819 | 0.0 | 0.34 Other | | 0.3191 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 11604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11604 -8.2045019 -8.2045019 0.83859599 -1.1931847 1.4770174 2.2319552 -8.2045019 0 11700 -8.2045053 -8.2045053 -0.023830171 -0.060561996 -0.011588998 0.00066048077 -8.2045053 0 11800 -8.2045053 -8.2045053 0.026363698 0.011217325 0.03800706 0.02986671 -8.2045053 0 11900 -8.2045053 -8.2045053 -0.0082620133 -0.01066235 0.0007799754 -0.014903665 -8.2045053 0 12000 -8.2045053 -8.2045053 0.0023394668 0.0032893233 0.0036582566 7.0820426e-05 -8.2045053 0 12100 -8.2045053 -8.2045053 -0.0011205485 -0.0011394531 -0.00097147615 -0.0012507164 -8.2045053 0 12101 -8.2045053 -8.2045053 6.7502469e-05 0.00012470548 0.00054717336 -0.00046937144 -8.2045053 0 Loop time of 7.89841 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20450190178 -8.20450532355 -8.20450532355 Force two-norm initial, final = 0.00798487 2.11998e-06 Force max component initial, final = 0.00598914 1.46827e-06 Final line search alpha, max atom move = 1 1.46827e-06 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2216 | 7.2216 | 7.2216 | 0.0 | 91.43 Neigh | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.01 Comm | 0.096054 | 0.096054 | 0.096054 | 0.0 | 1.22 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.01 Other | | 0.5784 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 12101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12101 -8.204037 -8.204037 0.86663986 -1.1553652 1.4525762 2.3027086 -8.204037 0 12200 -8.2040406 -8.2040406 0.033263977 0.070757552 0.0078824978 0.021151881 -8.2040406 0 12300 -8.2040406 -8.2040406 0.0012256037 0.0016494372 0.0032609306 -0.0012335568 -8.2040406 0 12400 -8.2040406 -8.2040406 -0.0021132511 -0.006735382 -0.00040636179 0.00080199056 -8.2040406 0 12500 -8.2040406 -8.2040406 0.00012312641 0.00023924911 8.8031585e-05 4.2098523e-05 -8.2040406 0 12600 -8.2040406 -8.2040406 -2.1239411e-05 -6.4231848e-05 -7.1356247e-05 7.1869862e-05 -8.2040406 0 12632 -8.2040406 -8.2040406 -2.3858264e-05 7.8557748e-05 -3.9024555e-05 -0.00011110798 -8.2040406 0 Loop time of 8.43557 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 = -8.20403699528 -8.20404061411 -8.20404061411 Force two-norm initial, final = 0.00806447 4.05815e-07 Force max component initial, final = 0.00617919 2.98149e-07 Final line search alpha, max atom move = 1 2.98149e-07 Iterations, force evaluations = 531 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9494 | 7.9494 | 7.9494 | 0.0 | 94.24 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.01 Comm | 0.097328 | 0.097328 | 0.097328 | 0.0 | 1.15 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.21 Other | | 0.3701 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 12632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12632 -8.2035616 -8.2035616 0.88905317 -1.1176237 1.4247224 2.3600607 -8.2035616 0 12700 -8.2035653 -8.2035653 0.053383695 0.047858883 0.11907308 -0.006780876 -8.2035653 0 12800 -8.2035654 -8.2035654 0.004994496 0.0030635675 0.0026441286 0.009275792 -8.2035654 0 12900 -8.2035654 -8.2035654 0.0017074612 0.00025285298 0.0031789464 0.0016905844 -8.2035654 0 13000 -8.2035654 -8.2035654 0.00046813612 0.00080176826 0.00053554843 6.7091657e-05 -8.2035654 0 13100 -8.2035654 -8.2035654 3.2777265e-05 -0.00069106575 -0.0001307299 0.00092012744 -8.2035654 0 13200 -8.2035654 -8.2035654 -8.3992981e-07 -9.0773944e-07 -1.0145794e-06 -5.9747062e-07 -8.2035654 0 13300 -8.2035654 -8.2035654 5.1329824e-08 1.152154e-07 1.2150634e-07 -8.2732263e-08 -8.2035654 0 13376 -8.2035654 -8.2035654 -1.0314031e-07 -5.2312732e-08 -6.1942794e-08 -1.951654e-07 -8.2035654 0 Loop time of 11.8112 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 = -8.20356160859 -8.20356538575 -8.20356538575 Force two-norm initial, final = 0.00811585 5.67468e-10 Force max component initial, final = 0.0063333 5.23728e-10 Final line search alpha, max atom move = 1 5.23728e-10 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.126 | 11.126 | 11.126 | 0.0 | 94.19 Neigh | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.01 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 1.20 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 0.5409 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 13376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13376 -8.2030785 -8.2030785 0.90639103 -1.0799389 1.3954349 2.403677 -8.2030785 0 13400 -8.203082 -8.203082 0.18704177 -0.086459464 0.14247525 0.50510952 -8.203082 0 13500 -8.2030824 -8.2030824 0.0011916243 0.00066195337 0.0051249995 -0.0022120799 -8.2030824 0 13600 -8.2030824 -8.2030824 0.00082951981 0.0013958624 0.00082181664 0.00027088036 -8.2030824 0 13700 -8.2030824 -8.2030824 7.2038964e-05 0.00015882855 -0.00013206026 0.0001893486 -8.2030824 0 13731 -8.2030824 -8.2030824 4.7247986e-08 1.1678917e-06 -8.3741692e-07 -1.8873084e-07 -8.2030824 0 Loop time of 5.6597 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20307849569 -8.20308239236 -8.20308239236 Force two-norm initial, final = 0.00813939 1.35756e-07 Force max component initial, final = 0.00645057 3.06817e-08 Final line search alpha, max atom move = 0.5 1.53408e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3433 | 5.3433 | 5.3433 | 0.0 | 94.41 Neigh | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.38 Comm | 0.094838 | 0.094838 | 0.094838 | 0.0 | 1.68 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.1991 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 13731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13731 -8.2025902 -8.2025902 0.91880308 -1.042297 1.3642578 2.4344484 -8.2025902 0 13800 -8.2025941 -8.2025941 -0.023755133 -1.7142656e-05 -0.074079849 0.0028315939 -8.2025941 0 13900 -8.2025942 -8.2025942 -0.00094667317 0.00033907477 -0.0023740099 -0.00080508439 -8.2025942 0 14000 -8.2025942 -8.2025942 -0.0021312605 0.00086397441 -0.0020778236 -0.0051799322 -8.2025942 0 14100 -8.2025942 -8.2025942 0.00034187771 0.00050168905 -3.3374553e-06 0.00052728153 -8.2025942 0 14200 -8.2025942 -8.2025942 -3.4063625e-05 -3.8822188e-05 -3.3474495e-05 -2.9894191e-05 -8.2025942 0 14300 -8.2025942 -8.2025942 7.8136269e-06 2.9954799e-06 1.961571e-05 8.296907e-07 -8.2025942 0 14400 -8.2025942 -8.2025942 -2.0886051e-08 -1.2586535e-07 -1.8653834e-08 8.186103e-08 -8.2025942 0 14443 -8.2025942 -8.2025942 1.2131419e-09 1.6054702e-09 1.0464102e-09 9.8754522e-10 -8.2025942 0 Loop time of 11.3193 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20259024273 -8.20259422015 -8.20259422015 Force two-norm initial, final = 0.00813523 5.0154e-11 Force max component initial, final = 0.00653338 1.218e-11 Final line search alpha, max atom move = 0.5 6.09001e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 95.46 Neigh | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.01 Comm | 0.13634 | 0.13634 | 0.13634 | 0.0 | 1.20 Output | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.18 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.01 Other | | 0.3538 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 14443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14443 -8.2020993 -8.2020993 0.92660906 -1.0048678 1.3314379 2.4532571 -8.2020993 0 14500 -8.2021032 -8.2021032 -0.12110875 -0.13489465 0.080325519 -0.30875712 -8.2021032 0 14600 -8.2021033 -8.2021033 -0.0095289138 -0.017705952 -0.020236863 0.0093560736 -8.2021033 0 14700 -8.2021033 -8.2021033 -0.0046029505 0.0012595676 -0.0020347354 -0.013033684 -8.2021033 0 14800 -8.2021033 -8.2021033 6.515615e-05 -3.8935893e-06 8.1128005e-05 0.00011823404 -8.2021033 0 14889 -8.2021033 -8.2021033 -3.734531e-06 -4.3783111e-06 -2.1685308e-06 -4.6567512e-06 -8.2021033 0 Loop time of 7.09408 on 1 procs for 446 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 = -8.20209926455 -8.20210328732 -8.20210328732 Force two-norm initial, final = 0.00810482 2.3586e-08 Force max component initial, final = 0.00658409 1.24977e-08 Final line search alpha, max atom move = 1 1.24977e-08 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7271 | 6.7271 | 6.7271 | 0.0 | 94.83 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.02 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 1.56 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.01 Other | | 0.2543 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 14889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14889 -8.2016078 -8.2016078 0.92746905 -0.96843453 1.2910444 2.4597972 -8.2016078 0 14900 -8.2016111 -8.2016111 -0.18815054 -0.40992528 0.1444776 -0.29900396 -8.2016111 0 15000 -8.2016118 -8.2016118 -0.020803737 -0.069545632 0.0019857421 0.0051486805 -8.2016118 0 15100 -8.2016118 -8.2016118 -0.001428646 -0.0043747945 -0.00057996397 0.00066882047 -8.2016118 0 15200 -8.2016118 -8.2016118 -0.00088069381 -0.00079645501 -0.0019856704 0.00014004394 -8.2016118 0 15244 -8.2016118 -8.2016118 -7.0509124e-08 -3.9358557e-08 -1.6263951e-07 -9.5293111e-09 -8.2016118 0 Loop time of 5.619 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20160781031 -8.20161183799 -8.20161183799 Force two-norm initial, final = 0.00804047 4.873e-08 Force max component initial, final = 0.00660188 1.02504e-08 Final line search alpha, max atom move = 0.5 5.12518e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4619 | 5.4619 | 5.4619 | 0.0 | 97.20 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.02 Comm | 0.074489 | 0.074489 | 0.074489 | 0.0 | 1.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.01 Other | | 0.08062 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 15244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15244 -8.2011179 -8.2011179 0.92341897 -0.93262146 1.2473321 2.4555462 -8.2011179 0 15300 -8.2011219 -8.2011219 0.010152176 -3.7424865e-05 0.081165272 -0.05067132 -8.2011219 0 15400 -8.2011219 -8.2011219 0.00059855724 0.0015414456 0.00023681395 1.741219e-05 -8.2011219 0 15500 -8.2011219 -8.2011219 1.4939814e-06 -3.9530832e-06 -1.66398e-05 2.5074827e-05 -8.2011219 0 15508 -8.2011219 -8.2011219 -7.3445928e-06 -1.8383996e-06 8.606542e-06 -2.8801921e-05 -8.2011219 0 Loop time of 4.19532 on 1 procs for 264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20111791957 -8.20112191942 -8.20112191942 Force two-norm initial, final = 0.0079498 9.8416e-08 Force max component initial, final = 0.00659071 7.73039e-08 Final line search alpha, max atom move = 1 7.73039e-08 Iterations, force evaluations = 264 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9174 | 3.9174 | 3.9174 | 0.0 | 93.38 Neigh | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.03 Comm | 0.12398 | 0.12398 | 0.12398 | 0.0 | 2.96 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.01 Other | | 0.1521 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 15508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15508 -8.2006315 -8.2006315 0.91912373 -0.89625079 1.2106847 2.4429372 -8.2006315 0 15600 -8.2006354 -8.2006354 0.0091533994 0.012902545 0.0098852771 0.0046723762 -8.2006354 0 15700 -8.2006355 -8.2006355 -0.0023950963 0.012548517 0.0083391087 -0.028072914 -8.2006355 0 15800 -8.2006355 -8.2006355 -5.1189192e-06 -9.2424195e-05 0.00023232098 -0.00015525354 -8.2006355 0 15864 -8.2006355 -8.2006355 5.3620462e-07 -3.4786009e-07 9.5577948e-07 1.0006945e-06 -8.2006355 0 Loop time of 5.64282 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20063151134 -8.20063545759 -8.20063545759 Force two-norm initial, final = 0.00784865 7.74341e-08 Force max component initial, final = 0.0065571 1.55728e-08 Final line search alpha, max atom move = 0.5 7.78639e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3753 | 5.3753 | 5.3753 | 0.0 | 95.26 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.02 Comm | 0.074539 | 0.074539 | 0.074539 | 0.0 | 1.32 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.01 Other | | 0.191 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 15864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15864 -8.2001504 -8.2001504 0.91136817 -0.86028643 1.1730479 2.421343 -8.2001504 0 15900 -8.2001541 -8.2001541 0.068375474 0.098918947 0.091896465 0.014311012 -8.2001541 0 16000 -8.2001542 -8.2001542 0.00084309733 0.0014707124 0.0010902595 -3.1679886e-05 -8.2001542 0 16100 -8.2001542 -8.2001542 0.00056856685 0.00137302 0.00024449231 8.8188296e-05 -8.2001542 0 16200 -8.2001542 -8.2001542 3.0417352e-05 -1.0224369e-05 -1.5726183e-05 0.00011720261 -8.2001542 0 16219 -8.2001542 -8.2001542 -1.4431605e-07 -2.0267751e-07 -1.4122788e-07 -8.9042746e-08 -8.2001542 0 Loop time of 5.65811 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 = -8.20015036778 -8.20015423373 -8.20015423373 Force two-norm initial, final = 0.00772669 3.35509e-08 Force max component initial, final = 0.00649937 6.41203e-09 Final line search alpha, max atom move = 0.5 3.20601e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.464 | 5.464 | 5.464 | 0.0 | 96.57 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.02 Comm | 0.054049 | 0.054049 | 0.054049 | 0.0 | 0.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.01 Other | | 0.1381 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 16219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16219 -8.1996761 -8.1996761 0.90038722 -0.82475583 1.134578 2.3913395 -8.1996761 0 16300 -8.1996798 -8.1996798 -0.036035991 -0.15321193 -0.0086227753 0.053726732 -8.1996798 0 16400 -8.1996799 -8.1996799 0.010053746 0.010657609 0.012113932 0.0073896969 -8.1996799 0 16500 -8.1996799 -8.1996799 -0.011110856 -0.016447359 -0.013818107 -0.0030671018 -8.1996799 0 16600 -8.1996799 -8.1996799 -0.0078579442 -0.0096816269 -0.010719831 -0.0031723743 -8.1996799 0 16700 -8.1996799 -8.1996799 -0.0010781524 -0.0016445641 -0.0013137163 -0.00027617664 -8.1996799 0 16800 -8.1996799 -8.1996799 -0.0001650803 -0.00023033705 -0.00026125194 -3.6519089e-06 -8.1996799 0 16868 -8.1996799 -8.1996799 3.7394791e-05 4.0426376e-05 4.5249503e-05 2.6508494e-05 -8.1996799 0 Loop time of 10.2656 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 = -8.19967612441 -8.19967988509 -8.19967988509 Force two-norm initial, final = 0.00758515 1.79497e-07 Force max component initial, final = 0.00641907 1.21466e-07 Final line search alpha, max atom move = 1 1.21466e-07 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8525 | 9.8525 | 9.8525 | 0.0 | 95.98 Neigh | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.01 Comm | 0.060749 | 0.060749 | 0.060749 | 0.0 | 0.59 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.01 Other | | 0.3496 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 16868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16868 -8.1992103 -8.1992103 0.8864784 -0.78963631 1.0954418 2.3536297 -8.1992103 0 16900 -8.1992137 -8.1992137 -0.010358651 -0.0086880332 -0.19840769 0.17601977 -8.1992137 0 17000 -8.1992139 -8.1992139 -0.029398617 -0.025050633 -0.054271215 -0.0088740025 -8.1992139 0 17100 -8.1992139 -8.1992139 -0.0089932896 -0.016362743 -0.014334984 0.0037178582 -8.1992139 0 17200 -8.1992139 -8.1992139 -0.00067611816 -0.0044094785 -0.0005884194 0.0029695435 -8.1992139 0 17300 -8.1992139 -8.1992139 -3.746533e-05 -5.1515517e-05 -7.8125011e-05 1.7244538e-05 -8.1992139 0 17400 -8.1992139 -8.1992139 -2.9673019e-05 5.3168322e-05 -8.1477535e-05 -6.0709844e-05 -8.1992139 0 17500 -8.1992139 -8.1992139 -2.5758046e-05 2.933836e-05 -9.4004644e-05 -1.2607853e-05 -8.1992139 0 17574 -8.1992139 -8.1992139 9.6669765e-10 -8.1118386e-08 4.1894942e-08 4.2123537e-08 -8.1992139 0 Loop time of 11.1736 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19921027801 -8.19921390747 -8.19921390747 Force two-norm initial, final = 0.00742557 4.77296e-09 Force max component initial, final = 0.00631807 1.22177e-09 Final line search alpha, max atom move = 0.5 6.10887e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 95.52 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.01 Comm | 0.18513 | 0.18513 | 0.18513 | 0.0 | 1.66 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.042331 | 0.042331 | 0.042331 | 0.0 | 0.38 Other | | 0.2713 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 17574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17574 -8.1987542 -8.1987542 0.86210356 -0.7559243 1.0455991 2.2966358 -8.1987542 0 17600 -8.1987574 -8.1987574 0.28127305 0.051253316 0.33473624 0.45782959 -8.1987574 0 17700 -8.1987576 -8.1987576 0.0034791858 0.006690237 0.0015557212 0.0021915993 -8.1987576 0 17800 -8.1987576 -8.1987576 0.0035942417 0.0027238246 0.004629603 0.0034292976 -8.1987576 0 17899 -8.1987576 -8.1987576 -1.8825323e-06 -5.4092225e-05 -2.2885255e-06 5.0733153e-05 -8.1987576 0 Loop time of 5.14076 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19875415024 -8.1987576151 -8.1987576151 Force two-norm initial, final = 0.0072111 2.89738e-07 Force max component initial, final = 0.00616529 1.45218e-07 Final line search alpha, max atom move = 1 1.45218e-07 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8502 | 4.8502 | 4.8502 | 0.0 | 94.35 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.02 Comm | 0.052795 | 0.052795 | 0.052795 | 0.0 | 1.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.021034 | 0.021034 | 0.021034 | 0.0 | 0.41 Other | | 0.2155 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 17899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17899 -8.1983089 -8.1983089 0.84290408 -0.72193841 1.0053281 2.2453226 -8.1983089 0 17900 -8.1983091 -8.1983091 -0.52665767 -0.86752895 -0.35117895 -0.36126512 -8.1983091 0 18000 -8.1983122 -8.1983122 0.027124065 -0.014392613 0.0075590098 0.088205797 -8.1983122 0 18100 -8.1983122 -8.1983122 -0.013567081 0.0064778813 -0.00016894746 -0.047010177 -8.1983122 0 18200 -8.1983122 -8.1983122 0.0049437896 -0.00185213 -0.0014732723 0.018156771 -8.1983122 0 18300 -8.1983122 -8.1983122 0.0013549826 0.0044639182 0.0028685324 -0.0032675028 -8.1983122 0 18400 -8.1983122 -8.1983122 -0.0033373406 -0.0067537794 -0.003699475 0.00044123268 -8.1983122 0 18500 -8.1983122 -8.1983122 3.2218124e-06 6.7492582e-06 5.040875e-06 -2.1246961e-06 -8.1983122 0 18540 -8.1983122 -8.1983122 4.3238415e-06 5.3362001e-06 9.1037935e-06 -1.4684693e-06 -8.1983122 0 Loop time of 10.1228 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 = -8.19830893811 -8.1983122434 -8.1983122434 Force two-norm initial, final = 0.00701958 2.88518e-08 Force max component initial, final = 0.00602775 2.44404e-08 Final line search alpha, max atom move = 1 2.44404e-08 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7183 | 9.7183 | 9.7183 | 0.0 | 96.00 Neigh | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Comm | 0.12165 | 0.12165 | 0.12165 | 0.0 | 1.20 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.01 Other | | 0.2801 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 18540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18540 -8.1978758 -8.1978758 0.82141345 -0.68830286 0.96465628 2.1878869 -8.1978758 0 18600 -8.1978789 -8.1978789 -0.012026313 0.12771707 -0.070437219 -0.093358788 -8.1978789 0 18700 -8.1978789 -8.1978789 0.00049329972 -0.0018808775 0.0015216383 0.0018391384 -8.1978789 0 18800 -8.1978789 -8.1978789 -7.0944493e-05 -0.00011743198 -7.163704e-05 -2.376446e-05 -8.1978789 0 18900 -8.1978789 -8.1978789 1.1908891e-08 5.02033e-07 2.7898727e-06 -3.256179e-06 -8.1978789 0 Loop time of 5.69869 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19787579862 -8.19787893204 -8.19787893204 Force two-norm initial, final = 0.00681351 1.8812e-08 Force max component initial, final = 0.00587375 8.7417e-09 Final line search alpha, max atom move = 0.5 4.37085e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3685 | 5.3685 | 5.3685 | 0.0 | 94.21 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Comm | 0.055301 | 0.055301 | 0.055301 | 0.0 | 0.97 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.01 Other | | 0.2729 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 18900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18900 -8.1974558 -8.1974558 0.79780875 -0.65519068 0.92363119 2.1249858 -8.1974558 0 19000 -8.1974587 -8.1974587 -0.020866753 -0.028350897 -0.065874436 0.031625074 -8.1974587 0 19100 -8.1974587 -8.1974587 0.0012769247 0.001374059 0.001686142 0.00077057307 -8.1974587 0 19200 -8.1974587 -8.1974587 0.0036127062 0.0040270264 -0.0002440182 0.0070551103 -8.1974587 0 19300 -8.1974587 -8.1974587 -0.00010969107 -0.00015954247 -0.00014837881 -2.1151927e-05 -8.1974587 0 19319 -8.1974587 -8.1974587 -9.4791113e-05 1.181915e-05 -2.1515341e-05 -0.00027467715 -8.1974587 0 Loop time of 6.60153 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19745576451 -8.19745871602 -8.19745871602 Force two-norm initial, final = 0.00659449 7.51644e-07 Force max component initial, final = 0.00570507 7.37436e-07 Final line search alpha, max atom move = 1 7.37436e-07 Iterations, force evaluations = 419 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9699 | 5.9699 | 5.9699 | 0.0 | 90.43 Neigh | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.02 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 1.78 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.017262 | 0.017262 | 0.017262 | 0.0 | 0.26 Other | | 0.4956 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 19319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19319 -8.1970498 -8.1970498 0.7721939 -0.62251438 0.88232351 2.0567726 -8.1970498 0 19400 -8.1970524 -8.1970524 -0.044229621 -0.053413212 -0.1146113 0.035335654 -8.1970524 0 19500 -8.1970525 -8.1970525 0.040918043 0.039955879 0.053631489 0.029166762 -8.1970525 0 19600 -8.1970525 -8.1970525 -0.013321264 -0.011749366 -0.015196791 -0.013017635 -8.1970525 0 19700 -8.1970525 -8.1970525 -0.0035198628 -0.018002049 -0.0067150016 0.014157462 -8.1970525 0 19733 -8.1970525 -8.1970525 -1.7026819e-06 -0.00028635253 0.00032155761 -4.0313132e-05 -8.1970525 0 Loop time of 6.55149 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19704977096 -8.19705253321 -8.19705253321 Force two-norm initial, final = 0.00636285 2.22644e-06 Force max component initial, final = 0.00552211 8.63352e-07 Final line search alpha, max atom move = 1 8.63352e-07 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3295 | 6.3295 | 6.3295 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076404 | 0.076404 | 0.076404 | 0.0 | 1.17 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.01 Other | | 0.1446 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 19733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19733 -8.1966587 -8.1966587 0.74501782 -0.59058875 0.84117972 1.9844625 -8.1966587 0 19800 -8.1966611 -8.1966611 0.055375028 0.044660396 0.048014893 0.073449794 -8.1966611 0 19900 -8.1966612 -8.1966612 0.011917189 0.026160657 0.022908605 -0.013317695 -8.1966612 0 20000 -8.1966612 -8.1966612 -0.0015245589 0.0030964977 0.002232939 -0.0099031134 -8.1966612 0 20100 -8.1966612 -8.1966612 0.0061601678 0.0055843574 0.0075808026 0.0053153433 -8.1966612 0 20200 -8.1966612 -8.1966612 -0.00048271817 0.0020819994 -0.0030381467 -0.00049200722 -8.1966612 0 20300 -8.1966612 -8.1966612 -0.0011319283 -0.0020217645 -0.0001175651 -0.0012564553 -8.1966612 0 20400 -8.1966612 -8.1966612 1.2246242e-05 0.00040667804 -0.0003063949 -6.354442e-05 -8.1966612 0 20500 -8.1966612 -8.1966612 -1.8453788e-06 1.8127974e-06 1.0942845e-06 -8.4432183e-06 -8.1966612 0 20600 -8.1966612 -8.1966612 -5.1224493e-08 -8.6402872e-08 2.8221944e-09 -7.0092802e-08 -8.1966612 0 20674 -8.1966612 -8.1966612 1.2158331e-10 2.0684936e-10 -1.2285256e-11 1.7018584e-10 -8.1966612 0 Loop time of 14.8944 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 = -8.19665866402 -8.19666123187 -8.19666123187 Force two-norm initial, final = 0.006122 1.06298e-12 Force max component initial, final = 0.00532813 5.55399e-13 Final line search alpha, max atom move = 1 5.55399e-13 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15301 | 0.15301 | 0.15301 | 0.0 | 1.03 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.04301 | 0.04301 | 0.04301 | 0.0 | 0.29 Other | | 0.5223 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14823 ave 14823 max 14823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14823 Ave neighs/atom = 127.784 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 : 20674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20674 -8.1962832 -8.1962832 0.71616147 -0.55850847 0.79922347 1.9077694 -8.1962832 0 20700 -8.1962854 -8.1962854 0.13778272 -0.020026215 0.21628939 0.21708498 -8.1962854 0 20800 -8.1962856 -8.1962856 0.0011566122 -0.00031738325 -0.0075906463 0.011377866 -8.1962856 0 20900 -8.1962856 -8.1962856 -0.00018519894 -0.00012437695 -0.00015957201 -0.00027164785 -8.1962856 0 21000 -8.1962856 -8.1962856 4.4221059e-07 4.3455272e-07 5.5124103e-07 3.4083802e-07 -8.1962856 0 21001 -8.1962856 -8.1962856 -3.7437744e-07 -4.2066977e-07 -2.3132598e-08 -6.7932995e-07 -8.1962856 0 Loop time of 5.18592 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19628320623 -8.19628557728 -8.19628557728 Force two-norm initial, final = 0.00586973 2.77228e-09 Force max component initial, final = 0.00512237 1.82399e-09 Final line search alpha, max atom move = 1 1.82399e-09 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8423 | 4.8423 | 4.8423 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10996 | 0.10996 | 0.10996 | 0.0 | 2.12 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.01 Other | | 0.2328 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 21001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21001 -8.1959241 -8.1959241 0.68586069 -0.52712912 0.7574859 1.8272253 -8.1959241 0 21100 -8.1959262 -8.1959262 0.018892056 0.058780178 -0.065566562 0.063462553 -8.1959262 0 21200 -8.1959263 -8.1959263 -0.0090932288 -0.01458284 -0.007113251 -0.0055835951 -8.1959263 0 21300 -8.1959263 -8.1959263 0.00024891395 0.0044228887 -0.00050882657 -0.0031673203 -8.1959263 0 21400 -8.1959263 -8.1959263 0.001680557 0.0018320202 0.0014344272 0.0017752237 -8.1959263 0 21454 -8.1959263 -8.1959263 0.00037796672 0.00071014084 -0.00028931607 0.0007130754 -8.1959263 0 Loop time of 7.15274 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19592408529 -8.19592625871 -8.19592625871 Force two-norm initial, final = 0.00560881 2.98146e-06 Force max component initial, final = 0.00490625 1.91466e-06 Final line search alpha, max atom move = 1 1.91466e-06 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6923 | 6.6923 | 6.6923 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 1.95 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.01 Other | | 0.3202 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14807 Ave neighs/atom = 127.647 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 : 21454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21454 -8.1955819 -8.1955819 0.65462946 -0.49543408 0.71539177 1.7439307 -8.1955819 0 21500 -8.1955838 -8.1955838 -0.15668804 -0.0019468263 -0.3089453 -0.15917198 -8.1955838 0 21600 -8.1955839 -8.1955839 0.0021356569 0.0022669247 0.0030700093 0.0010700368 -8.1955839 0 21700 -8.1955839 -8.1955839 0.00056647621 -0.0028378185 0.0045389494 -1.7023073e-06 -8.1955839 0 21773 -8.1955839 -8.1955839 0.00014862899 0.00099440033 -0.00034937909 -0.00019913426 -8.1955839 0 Loop time of 5.04756 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19558192065 -8.19558389566 -8.19558389566 Force two-norm initial, final = 0.0053406 3.08984e-06 Force max component initial, final = 0.00468273 2.67022e-06 Final line search alpha, max atom move = 1 2.67022e-06 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8767 | 4.8767 | 4.8767 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032208 | 0.032208 | 0.032208 | 0.0 | 0.64 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.021054 | 0.021054 | 0.021054 | 0.0 | 0.42 Other | | 0.1175 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 21773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21773 -8.1952573 -8.1952573 0.62162026 -0.46455351 0.67350888 1.6559054 -8.1952573 0 21800 -8.1952589 -8.1952589 -0.068090432 -0.071772532 -0.055149563 -0.077349203 -8.1952589 0 21900 -8.195259 -8.195259 0.033705161 0.039961874 0.10424005 -0.04308644 -8.195259 0 22000 -8.195259 -8.195259 0.0010225455 0.0013206228 -0.00014068605 0.0018876996 -8.195259 0 22027 -8.195259 -8.195259 -0.0011295112 -0.00041960332 -0.0015980653 -0.0013708649 -8.195259 0 Loop time of 4.01012 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19525725906 -8.19525904314 -8.19525904314 Force two-norm initial, final = 0.00506172 6.29225e-06 Force max component initial, final = 0.00444649 4.29126e-06 Final line search alpha, max atom move = 1 4.29126e-06 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8899 | 3.8899 | 3.8899 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029668 | 0.029668 | 0.029668 | 0.0 | 0.74 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.01 Other | | 0.08993 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 22027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22027 -8.1949506 -8.1949506 0.58649487 -0.43572925 0.63042989 1.564784 -8.1949506 0 22100 -8.1949522 -8.1949522 -0.018278812 -0.032356827 -0.0099366447 -0.012542965 -8.1949522 0 22200 -8.1949522 -8.1949522 -0.0031176241 0.0010813056 -0.009789221 -0.000644957 -8.1949522 0 22267 -8.1949522 -8.1949522 0.00013390813 2.7415382e-05 0.00033874089 3.5568109e-05 -8.1949522 0 Loop time of 3.80086 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19495060323 -8.19495219913 -8.19495219913 Force two-norm initial, final = 0.00477544 1.00123e-06 Force max component initial, final = 0.00420191 9.09638e-07 Final line search alpha, max atom move = 1 9.09638e-07 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5895 | 3.5895 | 3.5895 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065812 | 0.065812 | 0.065812 | 0.0 | 1.73 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.01 Other | | 0.145 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 22267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22267 -8.1946624 -8.1946624 0.55295384 -0.40538486 0.59055496 1.4736914 -8.1946624 0 22300 -8.1946638 -8.1946638 -0.005246396 0.0061588018 -0.018319063 -0.0035789269 -8.1946638 0 22400 -8.1946638 -8.1946638 -0.00098195555 -0.00013379042 0.00019062464 -0.0030027009 -8.1946638 0 22494 -8.1946638 -8.1946638 -4.0655809e-05 -0.00015553382 -3.1035629e-05 6.460202e-05 -8.1946638 0 Loop time of 3.58662 on 1 procs for 227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19466239497 -8.19466380609 -8.19466380609 Force two-norm initial, final = 0.00449114 6.5371e-07 Force max component initial, final = 0.00395739 4.17677e-07 Final line search alpha, max atom move = 1 4.17677e-07 Iterations, force evaluations = 227 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4506 | 3.4506 | 3.4506 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082722 | 0.0082722 | 0.0082722 | 0.0 | 0.23 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.01 Other | | 0.1271 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 22494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22494 -8.194393 -8.194393 0.51712514 -0.37599814 0.54842059 1.378953 -8.194393 0 22500 -8.1943939 -8.1943939 0.088033875 0.10787513 0.13002566 0.026200836 -8.1943939 0 22600 -8.1943943 -8.1943943 -0.0041999753 -0.0035439233 -0.010323956 0.0012679538 -8.1943943 0 22700 -8.1943943 -8.1943943 0.00020141159 -0.00088777554 0.002250547 -0.00075853668 -8.1943943 0 22800 -8.1943943 -8.1943943 2.7994934e-05 0.00016137701 -0.00018130562 0.00010391341 -8.1943943 0 22849 -8.1943943 -8.1943943 -3.4103892e-09 -1.9682174e-07 1.3233493e-07 5.4255637e-08 -8.1943943 0 Loop time of 5.61738 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 = -8.19439302214 -8.19439425911 -8.19439425911 Force two-norm initial, final = 0.00419639 1.62629e-08 Force max component initial, final = 0.00370307 4.17909e-09 Final line search alpha, max atom move = 0.5 2.08954e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3317 | 5.3317 | 5.3317 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 2.19 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.01 Other | | 0.1619 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 22849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22849 -8.1941428 -8.1941428 0.48074556 -0.34657364 0.50673825 1.2820721 -8.1941428 0 22900 -8.1941439 -8.1941439 0.070810308 0.12220511 -0.013144549 0.10337036 -8.1941439 0 23000 -8.1941439 -8.1941439 0.0013564469 0.03306011 -0.017608009 -0.01138276 -8.1941439 0 23100 -8.1941439 -8.1941439 -0.0039834285 0.00087284236 -0.0052497446 -0.0075733833 -8.1941439 0 23200 -8.1941439 -8.1941439 -0.00029585247 -0.00032581911 -0.00054761694 -1.4121345e-05 -8.1941439 0 23277 -8.1941439 -8.1941439 -2.5077982e-05 -0.00052886953 -0.00019490408 0.00064853966 -8.1941439 0 Loop time of 6.78542 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 = -8.19414283892 -8.19414390846 -8.19414390846 Force two-norm initial, final = 0.00389678 2.33348e-06 Force max component initial, final = 0.00344298 1.74163e-06 Final line search alpha, max atom move = 1 1.74163e-06 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4192 | 6.4192 | 6.4192 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093034 | 0.093034 | 0.093034 | 0.0 | 1.37 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.01 Other | | 0.2721 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 23277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23277 -8.1939122 -8.1939122 0.44362386 -0.31811684 0.46489744 1.184091 -8.1939122 0 23300 -8.193913 -8.193913 -0.016364553 0.12498615 -0.13329506 -0.040784753 -8.193913 0 23400 -8.1939131 -8.1939131 -0.0021641948 0.00054013491 -0.0024177715 -0.0046149477 -8.1939131 0 23500 -8.1939131 -8.1939131 -0.00037236363 0.00029180133 -0.00070218167 -0.00070671056 -8.1939131 0 23600 -8.1939131 -8.1939131 -1.694971e-06 1.8368884e-06 -4.7475485e-06 -2.174253e-06 -8.1939131 0 23700 -8.1939131 -8.1939131 7.2598015e-08 1.2524568e-07 1.1560309e-07 -2.3054732e-08 -8.1939131 0 23783 -8.1939131 -8.1939131 1.1433542e-08 3.7382625e-08 3.1718697e-08 -3.4800695e-08 -8.1939131 0 Loop time of 7.96479 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1939121513 -8.19391306393 -8.19391306393 Force two-norm initial, final = 0.00359486 1.64024e-10 Force max component initial, final = 0.00317991 1.00395e-10 Final line search alpha, max atom move = 1 1.00395e-10 Iterations, force evaluations = 506 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4733 | 7.4733 | 7.4733 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054908 | 0.054908 | 0.054908 | 0.0 | 0.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.01 Other | | 0.4353 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 23783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23783 -8.1937012 -8.1937012 0.40595058 -0.28886225 0.42351713 1.0831969 -8.1937012 0 23800 -8.1937019 -8.1937019 0.04441998 0.065818362 0.13739656 -0.06995498 -8.1937019 0 23900 -8.193702 -8.193702 0.041151342 0.033634686 0.0128362 0.07698314 -8.193702 0 24000 -8.193702 -8.193702 0.01769235 0.0065796866 0.040364579 0.0061327846 -8.193702 0 24100 -8.193702 -8.193702 0.0017932654 0.0031272678 -0.0033929707 0.0056454992 -8.193702 0 24200 -8.193702 -8.193702 -0.00018185371 -3.5005777e-05 -0.0011195197 0.00060896435 -8.193702 0 24273 -8.193702 -8.193702 2.0952565e-05 8.3691471e-06 1.7817103e-05 3.6671446e-05 -8.193702 0 Loop time of 7.7028 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 = -8.19370123335 -8.19370199832 -8.19370199832 Force two-norm initial, final = 0.00328574 1.13011e-07 Force max component initial, final = 0.00290901 9.84838e-08 Final line search alpha, max atom move = 1 9.84838e-08 Iterations, force evaluations = 490 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1038 | 7.1038 | 7.1038 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 1.55 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.01 Other | | 0.4783 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 24273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24273 -8.1935103 -8.1935103 0.36774719 -0.26036933 0.38203846 0.98157243 -8.1935103 0 24300 -8.1935109 -8.1935109 -0.0058492969 -0.0083137456 -0.0013628166 -0.0078713286 -8.1935109 0 24400 -8.193511 -8.193511 -7.7008358e-05 8.8383975e-05 -0.00045944103 0.00014003198 -8.193511 0 24500 -8.193511 -8.193511 -1.8844467e-06 -3.3511143e-05 0.00011049658 -8.2638777e-05 -8.193511 0 24600 -8.193511 -8.193511 -2.1533794e-07 -3.4520745e-07 -3.2781309e-06 2.9773245e-06 -8.193511 0 24657 -8.193511 -8.193511 2.0410717e-06 -3.4266752e-07 3.1381546e-06 3.3277281e-06 -8.193511 0 Loop time of 6.0863 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1935103216 -8.1935109507 -8.1935109507 Force two-norm initial, final = 0.00297513 1.24199e-08 Force max component initial, final = 0.00263614 8.93701e-09 Final line search alpha, max atom move = 1 8.93701e-09 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8741 | 5.8741 | 5.8741 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034276 | 0.034276 | 0.034276 | 0.0 | 0.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.01 Other | | 0.177 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 24657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24657 -8.1933396 -8.1933396 0.32904449 -0.23211257 0.34060692 0.87863914 -8.1933396 0 24700 -8.1933401 -8.1933401 0.047135373 0.095320425 0.038776803 0.0073088903 -8.1933401 0 24800 -8.1933401 -8.1933401 0.0040358076 0.0040206372 -0.00045949841 0.0085462841 -8.1933401 0 24900 -8.1933401 -8.1933401 0.00060521246 0.00036707704 0.0002977624 0.001150798 -8.1933401 0 25000 -8.1933401 -8.1933401 0.0009525664 -0.00019744898 0.0021901646 0.00086498354 -8.1933401 0 25043 -8.1933401 -8.1933401 -0.00034641415 3.2685832e-05 -0.00056975943 -0.00050216884 -8.1933401 0 Loop time of 6.08543 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 = -8.19333962412 -8.19334012929 -8.19334012929 Force two-norm initial, final = 0.00266147 2.05401e-06 Force max component initial, final = 0.00235973 1.5302e-06 Final line search alpha, max atom move = 1 1.5302e-06 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6728 | 5.6728 | 5.6728 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 2.11 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.01 Other | | 0.2835 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 25043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25043 -8.1931893 -8.1931893 0.28961528 -0.20401168 0.29869605 0.77416147 -8.1931893 0 25100 -8.1931897 -8.1931897 0.0015355666 0.0061599919 -0.0079118391 0.0063585469 -8.1931897 0 25200 -8.1931897 -8.1931897 8.0895443e-05 0.00097577644 0.00057508298 -0.0013081731 -8.1931897 0 25300 -8.1931897 -8.1931897 0.0015436706 0.001805851 -0.001041183 0.0038663437 -8.1931897 0 25302 -8.1931897 -8.1931897 6.1390542e-05 -9.6964014e-05 0.00027987249 1.2631507e-06 -8.1931897 0 Loop time of 4.09961 on 1 procs for 259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19318932044 -8.19318971401 -8.19318971401 Force two-norm initial, final = 0.00234365 1.7659e-06 Force max component initial, final = 0.00207917 7.51662e-07 Final line search alpha, max atom move = 1 7.51662e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0283 | 4.0283 | 4.0283 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.63 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.01 Other | | 0.04496 | | | 1.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 25302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25302 -8.1930596 -8.1930596 0.25060468 -0.17625016 0.25828502 0.66977917 -8.1930596 0 25400 -8.1930599 -8.1930599 0.0077861939 -0.012931202 0.043817564 -0.0075277807 -8.1930599 0 25500 -8.1930599 -8.1930599 -0.0011707291 0.00022407317 -0.0013957639 -0.0023404966 -8.1930599 0 25600 -8.1930599 -8.1930599 0.0016876045 0.0018582273 -0.00036842766 0.0035730137 -8.1930599 0 25700 -8.1930599 -8.1930599 -1.4726177e-05 -0.00021154306 -5.1382131e-06 0.00017250274 -8.1930599 0 25800 -8.1930599 -8.1930599 4.1982055e-06 3.6675726e-05 4.7291106e-05 -7.1372215e-05 -8.1930599 0 25900 -8.1930599 -8.1930599 5.6710438e-06 1.6058705e-05 -2.7547164e-06 3.7091431e-06 -8.1930599 0 25952 -8.1930599 -8.1930599 1.1094573e-06 -3.7881438e-06 1.0872097e-05 -3.755581e-06 -8.1930599 0 Loop time of 10.222 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 = -8.19305956362 -8.19305985876 -8.19305985876 Force two-norm initial, final = 0.00202755 3.31132e-08 Force max component initial, final = 0.00179885 2.91998e-08 Final line search alpha, max atom move = 1 2.91998e-08 Iterations, force evaluations = 650 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5426 | 9.5426 | 9.5426 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064117 | 0.064117 | 0.064117 | 0.0 | 0.63 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.17 Other | | 0.5974 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 25952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25952 -8.1929505 -8.1929505 0.21084449 -0.14842206 0.21683005 0.56412549 -8.1929505 0 26000 -8.1929507 -8.1929507 0.0038469077 -0.016504993 0.033194009 -0.0051482926 -8.1929507 0 26100 -8.1929507 -8.1929507 0.0014065006 0.00089089165 -0.0054959108 0.008824521 -8.1929507 0 26200 -8.1929507 -8.1929507 0.0024819416 0.0040273967 0.0040826203 -0.00066419211 -8.1929507 0 26300 -8.1929507 -8.1929507 0.00054506478 -0.00055973237 -0.00011446872 0.0023093954 -8.1929507 0 26400 -8.1929507 -8.1929507 6.0161247e-05 5.2888449e-05 0.00011295275 1.4642542e-05 -8.1929507 0 26500 -8.1929507 -8.1929507 -5.0022964e-07 -2.8248633e-07 -1.3334541e-06 1.1525153e-07 -8.1929507 0 26535 -8.1929507 -8.1929507 1.1235322e-07 5.0010194e-08 9.4931076e-08 1.921184e-07 -8.1929507 0 Loop time of 9.19962 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1929504825 -8.19295069331 -8.19295069331 Force two-norm initial, final = 0.00170735 6.21828e-10 Force max component initial, final = 0.00151511 5.15984e-10 Final line search alpha, max atom move = 1 5.15984e-10 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7252 | 8.7252 | 8.7252 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 1.29 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.354 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 26535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26535 -8.1928622 -8.1928622 0.17091245 -0.12081686 0.17570055 0.45785366 -8.1928622 0 26600 -8.1928623 -8.1928623 -0.008325963 -0.010105979 -0.0062106574 -0.0086612523 -8.1928623 0 26700 -8.1928623 -8.1928623 -0.00011972636 -0.00084293015 -0.00065949862 0.0011432497 -8.1928623 0 26800 -8.1928623 -8.1928623 0.0003422749 0.00039535249 0.00017379173 0.00045768046 -8.1928623 0 26900 -8.1928623 -8.1928623 -0.0011608453 0.00035811043 -0.00036509863 -0.0034755478 -8.1928623 0 27000 -8.1928623 -8.1928623 1.6546774e-05 3.0192417e-06 -7.3647269e-07 4.7357553e-05 -8.1928623 0 27100 -8.1928623 -8.1928623 -1.4080751e-06 3.6380836e-06 4.8717297e-07 -8.349482e-06 -8.1928623 0 27200 -8.1928623 -8.1928623 -2.1717473e-08 -9.1271922e-08 -7.1654164e-08 9.7773666e-08 -8.1928623 0 27225 -8.1928623 -8.1928623 -1.0418262e-07 -1.5007387e-07 -1.408979e-07 -2.1576098e-08 -8.1928623 0 Loop time of 10.8842 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 = -8.19286218506 -8.19286232507 -8.19286232507 Force two-norm initial, final = 0.00138604 5.68438e-10 Force max component initial, final = 0.0012297 4.0307e-10 Final line search alpha, max atom move = 1 4.0307e-10 Iterations, force evaluations = 690 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9496 | 9.9496 | 9.9496 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25736 | 0.25736 | 0.25736 | 0.0 | 2.36 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.01 Other | | 0.6755 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 27225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27225 -8.1927948 -8.1927948 0.13080036 -0.093328612 0.13464331 0.35108638 -8.1927948 0 27300 -8.1927948 -8.1927948 -0.002450645 0.00040439633 -0.0063537058 -0.0014026257 -8.1927948 0 27351 -8.1927948 -8.1927948 -2.7842475e-05 -4.1287275e-05 -0.0001452558 0.00010301565 -8.1927948 0 Loop time of 1.98748 on 1 procs for 126 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 = -8.19279475698 -8.19279484038 -8.19279484038 Force two-norm initial, final = 0.00106362 7.41713e-07 Force max component initial, final = 0.00094295 3.90131e-07 Final line search alpha, max atom move = 0.5 1.95065e-07 Iterations, force evaluations = 126 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9073 | 1.9073 | 1.9073 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004606 | 0.004606 | 0.004606 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Other | | 0.07522 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 27351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27351 -8.1927483 -8.1927483 0.090527555 -0.065973136 0.09349573 0.24406007 -8.1927483 0 27400 -8.1927483 -8.1927483 -0.0014426389 -0.0030124719 0.0017054252 -0.0030208699 -8.1927483 0 27500 -8.1927483 -8.1927483 -0.00018847711 -0.0008719648 -0.000235272 0.00054180547 -8.1927483 0 27600 -8.1927483 -8.1927483 0.0011534573 0.0021003649 0.00055403068 0.00080597643 -8.1927483 0 27641 -8.1927483 -8.1927483 3.2938646e-05 5.1510257e-05 0.00012557777 -7.8272085e-05 -8.1927483 0 Loop time of 4.57289 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19274826438 -8.19274830577 -8.19274830577 Force two-norm initial, final = 0.000740601 4.49997e-07 Force max component initial, final = 0.000655501 3.3728e-07 Final line search alpha, max atom move = 1 3.3728e-07 Iterations, force evaluations = 290 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3868 | 4.3868 | 4.3868 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051296 | 0.051296 | 0.051296 | 0.0 | 1.12 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.01 Other | | 0.134 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 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 : 27641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27641 -8.1927228 -8.1927228 0.050255296 -0.038553887 0.052809796 0.13650998 -8.1927228 0 27700 -8.1927228 -8.1927228 0.0004762403 0.00032052488 0.0022253979 -0.0011172019 -8.1927228 0 27800 -8.1927228 -8.1927228 0.00017892601 0.00017850498 -0.00036253957 0.0007208126 -8.1927228 0 27900 -8.1927228 -8.1927228 -7.9512999e-06 2.8035161e-06 -4.7208294e-06 -2.1936586e-05 -8.1927228 0 27987 -8.1927228 -8.1927228 -3.0884117e-08 3.9530018e-07 -2.2387596e-07 -2.6407657e-07 -8.1927228 0 Loop time of 5.48057 on 1 procs for 346 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 = -8.19272275493 -8.19272276867 -8.19272276867 Force two-norm initial, final = 0.000416669 1.43618e-09 Force max component initial, final = 0.000366643 1.06171e-09 Final line search alpha, max atom move = 1 1.06171e-09 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2127 | 5.2127 | 5.2127 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053291 | 0.053291 | 0.053291 | 0.0 | 0.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.021091 | 0.021091 | 0.021091 | 0.0 | 0.38 Other | | 0.1934 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 27987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27987 -8.1927183 -8.1927183 0.0098467144 -0.011328102 0.011765178 0.029103067 -8.1927183 0 28000 -8.1927183 -8.1927183 4.9316758e-05 0.00069603898 -0.000495847 -5.22417e-05 -8.1927183 0 28100 -8.1927183 -8.1927183 -0.00013917176 -0.00061639584 0.00039967207 -0.00020079151 -8.1927183 0 28200 -8.1927183 -8.1927183 -1.3354982e-05 8.4177592e-05 -3.2043682e-05 -9.2198856e-05 -8.1927183 0 28300 -8.1927183 -8.1927183 1.9254799e-05 5.6756978e-05 -2.0529375e-05 2.1536795e-05 -8.1927183 0 28317 -8.1927183 -8.1927183 -2.3834437e-05 -3.8003003e-06 -0.00012034427 5.2641261e-05 -8.1927183 0 Loop time of 5.22754 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1927182571 -8.19271825811 -8.19271825811 Force two-norm initial, final = 9.3592e-05 3.55086e-07 Force max component initial, final = 7.81661e-05 3.23225e-07 Final line search alpha, max atom move = 1 3.23225e-07 Iterations, force evaluations = 330 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0064 | 5.0064 | 5.0064 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028283 | 0.028283 | 0.028283 | 0.0 | 0.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.02117 | 0.02117 | 0.02117 | 0.0 | 0.40 Other | | 0.1716 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 28317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28317 -8.1927348 -8.1927348 -0.030551809 0.015916594 -0.029245324 -0.078326696 -8.1927348 0 28400 -8.1927348 -8.1927348 -0.00021476164 -2.831193e-05 -0.00018109115 -0.00043488184 -8.1927348 0 28436 -8.1927348 -8.1927348 -0.00042646524 -0.0009282985 -0.00021429022 -0.000136807 -8.1927348 0 Loop time of 1.91024 on 1 procs for 119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19273478208 -8.19273478511 -8.19273478511 Force two-norm initial, final = 0.000231723 2.59146e-06 Force max component initial, final = 0.000210373 2.49325e-06 Final line search alpha, max atom move = 1 2.49325e-06 Iterations, force evaluations = 119 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7372 | 1.7372 | 1.7372 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024901 | 0.024901 | 0.024901 | 0.0 | 1.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Other | | 0.1478 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 28436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28436 -8.1927723 -8.1927723 -0.071284563 0.042234126 -0.070210235 -0.18587758 -8.1927723 0 28500 -8.1927723 -8.1927723 -0.0035840396 -0.0077859779 0.0069728119 -0.0099389529 -8.1927723 0 28600 -8.1927723 -8.1927723 0.00081969141 0.001660631 -0.00078209827 0.0015805415 -8.1927723 0 28700 -8.1927723 -8.1927723 4.6102774e-05 -0.00068069533 0.00048221513 0.00033678853 -8.1927723 0 28791 -8.1927723 -8.1927723 -5.8770265e-08 -1.2809553e-07 -5.6825172e-08 8.6099055e-09 -8.1927723 0 Loop time of 5.63075 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 = -8.19277232284 -8.19277234269 -8.19277234269 Force two-norm initial, final = 0.000555106 2.91611e-08 Force max component initial, final = 0.000499236 6.36235e-09 Final line search alpha, max atom move = 0.5 3.18117e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2429 | 5.2429 | 5.2429 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074191 | 0.074191 | 0.074191 | 0.0 | 1.32 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.021154 | 0.021154 | 0.021154 | 0.0 | 0.38 Other | | 0.2924 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 28791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28791 -8.1928309 -8.1928309 -0.11110007 0.070418852 -0.11085681 -0.29286225 -8.1928309 0 28800 -8.1928309 -8.1928309 0.0048630234 0.0082667048 0.008089016 -0.0017666508 -8.1928309 0 28900 -8.1928309 -8.1928309 -0.0057181691 -0.0079023929 -0.004803253 -0.0044488615 -8.1928309 0 29000 -8.1928309 -8.1928309 0.0018883373 0.0023646728 0.0033100339 -9.6947893e-06 -8.1928309 0 29062 -8.1928309 -8.1928309 -0.00036855989 -0.00050477391 -0.00061080472 9.8989481e-06 -8.1928309 0 Loop time of 4.29104 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19283085448 -8.19283090579 -8.19283090579 Force two-norm initial, final = 0.000878031 2.25676e-06 Force max component initial, final = 0.000786577 1.64051e-06 Final line search alpha, max atom move = 1 1.64051e-06 Iterations, force evaluations = 271 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0916 | 4.0916 | 4.0916 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030138 | 0.030138 | 0.030138 | 0.0 | 0.70 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.01 Other | | 0.1686 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 29062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29062 -8.1929103 -8.1929103 -0.15157791 0.097206559 -0.15232702 -0.39961328 -8.1929103 0 29100 -8.1929104 -8.1929104 0.0076815115 0.0024722963 0.0095416692 0.011030569 -8.1929104 0 29200 -8.1929104 -8.1929104 0.0031074262 0.0028751105 0.0070491695 -0.00060200133 -8.1929104 0 29300 -8.1929104 -8.1929104 -7.4740101e-05 0.0018161211 -0.0024554118 0.00041507036 -8.1929104 0 29400 -8.1929104 -8.1929104 -0.00020598879 -0.00040445327 -9.5851273e-05 -0.00011766182 -8.1929104 0 29417 -8.1929104 -8.1929104 -6.8593634e-08 1.2820507e-06 8.9801068e-09 -1.4968117e-06 -8.1929104 0 Loop time of 5.66094 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19291033355 -8.19291043094 -8.19291043094 Force two-norm initial, final = 0.00120034 1.10304e-07 Force max component initial, final = 0.00107329 2.02011e-08 Final line search alpha, max atom move = 0.5 1.01005e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3708 | 5.3708 | 5.3708 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053727 | 0.053727 | 0.053727 | 0.0 | 0.95 Output | 0.020522 | 0.020522 | 0.020522 | 0.0 | 0.36 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.2151 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 29417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29417 -8.1930107 -8.1930107 -0.19114098 0.12506226 -0.19258292 -0.50590228 -8.1930107 0 29500 -8.1930109 -8.1930109 -0.0012905099 -0.0025496883 -0.0021586186 0.000836777 -8.1930109 0 29600 -8.1930109 -8.1930109 0.0014867357 0.0012077951 0.001173121 0.002079291 -8.1930109 0 29700 -8.1930109 -8.1930109 -0.0001506546 0.0001825264 0.00032811432 -0.00096260451 -8.1930109 0 29777 -8.1930109 -8.1930109 1.5378e-07 1.1651049e-05 1.0783204e-05 -2.1972912e-05 -8.1930109 0 Loop time of 5.72675 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19301069768 -8.19301085545 -8.19301085545 Force two-norm initial, final = 0.00152102 8.35165e-08 Force max component initial, final = 0.00135875 5.90148e-08 Final line search alpha, max atom move = 0.5 2.95074e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2605 | 5.2605 | 5.2605 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 2.30 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.01 Other | | 0.3338 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 29777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29777 -8.1931319 -8.1931319 -0.23084742 0.15250081 -0.23345357 -0.6115895 -8.1931319 0 29800 -8.1931321 -8.1931321 -0.050122696 -0.039808903 -0.039460027 -0.071099159 -8.1931321 0 29900 -8.1931321 -8.1931321 0.0066536393 -0.0012676536 0.017035942 0.0041926294 -8.1931321 0 30000 -8.1931321 -8.1931321 -0.0037589477 -0.0095608041 -0.0031700471 0.0014540081 -8.1931321 0 30100 -8.1931321 -8.1931321 6.2893755e-05 0.0013597026 -0.0024447595 0.0012737381 -8.1931321 0 30200 -8.1931321 -8.1931321 -0.00020937216 -0.00064146071 -0.00081047232 0.00082381656 -8.1931321 0 30294 -8.1931321 -8.1931321 0.00023684686 0.00044628904 0.00048745355 -0.00022320202 -8.1931321 0 Loop time of 8.18457 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19313186424 -8.19313209666 -8.19313209666 Force two-norm initial, final = 0.00184052 1.94055e-06 Force max component initial, final = 0.00164259 1.30918e-06 Final line search alpha, max atom move = 1 1.30918e-06 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6751 | 7.6751 | 7.6751 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19407 | 0.19407 | 0.19407 | 0.0 | 2.37 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.041874 | 0.041874 | 0.041874 | 0.0 | 0.51 Other | | 0.2733 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 30294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30294 -8.1932737 -8.1932737 -0.27004406 0.18046396 -0.27388039 -0.71671574 -8.1932737 0 30300 -8.1932739 -8.1932739 -0.011564699 -0.019504686 -0.012037169 -0.0031522417 -8.1932739 0 30400 -8.1932741 -8.1932741 -0.00042682284 -0.007001834 -0.0099779399 0.015699305 -8.1932741 0 30500 -8.1932741 -8.1932741 0.0026000004 0.00088290669 0.0041931936 0.002723901 -8.1932741 0 30583 -8.1932741 -8.1932741 0.00051350079 0.00036018805 0.00054613548 0.00063417884 -8.1932741 0 Loop time of 4.54808 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19327372984 -8.19327405072 -8.19327405072 Force two-norm initial, final = 0.00215846 2.61059e-06 Force max component initial, final = 0.00192492 1.70325e-06 Final line search alpha, max atom move = 1 1.70325e-06 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1217 | 4.1217 | 4.1217 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14095 | 0.14095 | 0.14095 | 0.0 | 3.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.01 Other | | 0.2847 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 30583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30583 -8.1934362 -8.1934362 -0.30887491 0.20802725 -0.31475157 -0.81990042 -8.1934362 0 30600 -8.1934365 -8.1934365 -0.018589932 -0.085836717 0.11229044 -0.082223518 -8.1934365 0 30700 -8.1934366 -8.1934366 0.01498989 0.022077164 0.030030248 -0.0071377398 -8.1934366 0 30800 -8.1934366 -8.1934366 -0.0012004823 -0.0008846889 -0.00094147136 -0.0017752866 -8.1934366 0 30900 -8.1934366 -8.1934366 5.9976693e-05 0.00010113593 0.00010500808 -2.6213932e-05 -8.1934366 0 30922 -8.1934366 -8.1934366 -0.00019044952 -0.00011829413 3.2738654e-05 -0.00048579308 -8.1934366 0 Loop time of 5.35962 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1934361676 -8.19343659119 -8.19343659119 Force two-norm initial, final = 0.00247193 1.35378e-06 Force max component initial, final = 0.00220202 1.30471e-06 Final line search alpha, max atom move = 1 1.30471e-06 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1337 | 5.1337 | 5.1337 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052964 | 0.052964 | 0.052964 | 0.0 | 0.99 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.01 Other | | 0.1721 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 30922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30922 -8.193619 -8.193619 -0.34831094 0.23534428 -0.35623117 -0.92404594 -8.193619 0 31000 -8.1936196 -8.1936196 0.0016395769 -0.0078245263 -0.0031971465 0.015940404 -8.1936196 0 31100 -8.1936196 -8.1936196 -0.0053722572 -0.0026396449 -0.0080482407 -0.005428886 -8.1936196 0 31200 -8.1936196 -8.1936196 7.4832404e-05 0.00020066106 0.00019472611 -0.00017088996 -8.1936196 0 31259 -8.1936196 -8.1936196 0.00029119229 0.00015622889 0.0005990956 0.00011825237 -8.1936196 0 Loop time of 5.35128 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19361902969 -8.19361956723 -8.19361956723 Force two-norm initial, final = 0.00278792 1.71532e-06 Force max component initial, final = 0.0024817 1.60896e-06 Final line search alpha, max atom move = 1 1.60896e-06 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1049 | 5.1049 | 5.1049 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053207 | 0.053207 | 0.053207 | 0.0 | 0.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.1923 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 31259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31259 -8.1938221 -8.1938221 -0.38612474 0.26357922 -0.3966659 -1.0252875 -8.1938221 0 31300 -8.1938228 -8.1938228 -0.038292608 0.018538526 -0.070881822 -0.062534529 -8.1938228 0 31400 -8.1938228 -8.1938228 -0.00086560277 0.0014078656 -0.0027069388 -0.0012977351 -8.1938228 0 31500 -8.1938228 -8.1938228 -1.8416905e-05 -3.3406256e-06 -4.4123526e-05 -7.7865631e-06 -8.1938228 0 31600 -8.1938228 -8.1938228 -2.2434293e-07 -8.4145362e-08 -3.8393826e-07 -2.0494517e-07 -8.1938228 0 31613 -8.1938228 -8.1938228 -7.0506949e-09 9.7597897e-09 9.3918568e-08 -1.2483044e-07 -8.1938228 0 Loop time of 5.58927 on 1 procs for 354 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 = -8.19382213724 -8.19382280176 -8.19382280176 Force two-norm initial, final = 0.00309645 4.63438e-10 Force max component initial, final = 0.00275356 3.35251e-10 Final line search alpha, max atom move = 0.5 1.67626e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2966 | 5.2966 | 5.2966 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 1.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.01 Other | | 0.1813 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 31613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31613 -8.1940453 -8.1940453 -0.42421429 0.29157088 -0.43830328 -1.1259105 -8.1940453 0 31700 -8.1940461 -8.1940461 0.0023865668 -0.00051627081 0.0012860031 0.0063899682 -8.1940461 0 31800 -8.1940461 -8.1940461 0.0015229141 0.0010302728 0.0009863168 0.0025521527 -8.1940461 0 31900 -8.1940461 -8.1940461 0.0006828086 0.0014259466 -0.0013073989 0.0019298781 -8.1940461 0 32000 -8.1940461 -8.1940461 -0.00019541453 -0.00015132011 -0.00021033195 -0.00022459153 -8.1940461 0 32023 -8.1940461 -8.1940461 -8.3273011e-06 -2.5038876e-05 -2.2217822e-05 2.2274795e-05 -8.1940461 0 Loop time of 6.48393 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19404528556 -8.194046089 -8.194046089 Force two-norm initial, final = 0.00340433 1.93734e-07 Force max component initial, final = 0.00302375 6.72429e-08 Final line search alpha, max atom move = 0.5 3.36215e-08 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0924 | 6.0924 | 6.0924 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16995 | 0.16995 | 0.16995 | 0.0 | 2.62 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.01 Other | | 0.2205 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 32023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32023 -8.1942882 -8.1942882 -0.46145855 0.31990336 -0.479401 -1.224878 -8.1942882 0 32100 -8.1942892 -8.1942892 0.0067961449 0.010744787 0.021091142 -0.011447495 -8.1942892 0 32200 -8.1942892 -8.1942892 -0.0006669893 0.00062726931 -0.00017859994 -0.0024496373 -8.1942892 0 32300 -8.1942892 -8.1942892 -0.0006185342 -0.00062999727 -0.00091960681 -0.00030599852 -8.1942892 0 32374 -8.1942892 -8.1942892 7.0135337e-05 0.00013460524 0.00017328747 -9.7486698e-05 -8.1942892 0 Loop time of 5.56088 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 = -8.19428823849 -8.194289192 -8.194289192 Force two-norm initial, final = 0.00370783 7.97171e-07 Force max component initial, final = 0.00328948 4.65366e-07 Final line search alpha, max atom move = 1 4.65366e-07 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1935 | 5.1935 | 5.1935 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090451 | 0.090451 | 0.090451 | 0.0 | 1.63 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.01 Other | | 0.2761 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 32374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32374 -8.1945507 -8.1945507 -0.49798378 0.34865277 -0.52031592 -1.3222882 -8.1945507 0 32400 -8.1945518 -8.1945518 0.010928612 0.033664836 0.0076353819 -0.0085143805 -8.1945518 0 32500 -8.1945518 -8.1945518 0.0071751313 0.0066756033 0.00036699092 0.0144828 -8.1945518 0 32600 -8.1945518 -8.1945518 0.0001287514 0.001013773 -0.00042926973 -0.00019824906 -8.1945518 0 32700 -8.1945518 -8.1945518 -0.0017858083 -0.00097139969 -0.0021484614 -0.0022375638 -8.1945518 0 32769 -8.1945518 -8.1945518 -8.6993788e-06 -9.2103652e-06 -7.7008908e-06 -9.1868803e-06 -8.1945518 0 Loop time of 6.25284 on 1 procs for 395 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 = -8.19455072606 -8.1945518396 -8.1945518396 Force two-norm initial, final = 0.00400754 6.60821e-08 Force max component initial, final = 0.00355101 2.47338e-08 Final line search alpha, max atom move = 0.5 1.23669e-08 Iterations, force evaluations = 395 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9243 | 5.9243 | 5.9243 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014432 | 0.014432 | 0.014432 | 0.0 | 0.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.01 Other | | 0.3132 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 32769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32769 -8.1948324 -8.1948324 -0.53395753 0.37735255 -0.56163625 -1.4175889 -8.1948324 0 32800 -8.1948336 -8.1948336 0.00027442914 0.023364688 -0.010001057 -0.012540343 -8.1948336 0 32900 -8.1948337 -8.1948337 0.037271937 0.063121137 0.01884495 0.029849725 -8.1948337 0 33000 -8.1948337 -8.1948337 0.00028227108 0.00030676883 -0.0020943235 0.0026343679 -8.1948337 0 33100 -8.1948337 -8.1948337 -0.005237647 -0.0081847514 -0.0089101677 0.0013819782 -8.1948337 0 33200 -8.1948337 -8.1948337 -0.0002994052 -0.0016131215 -9.0096765e-05 0.00080500265 -8.1948337 0 33275 -8.1948337 -8.1948337 0.00014061023 0.0010269232 -0.000375308 -0.00022978454 -8.1948337 0 Loop time of 8.01331 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19483244026 -8.19483372319 -8.19483372319 Force two-norm initial, final = 0.00430235 3.2096e-06 Force max component initial, final = 0.00380686 2.75767e-06 Final line search alpha, max atom move = 1 2.75767e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3942 | 7.3942 | 7.3942 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 1.51 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.26 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.01 Other | | 0.4767 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 33275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33275 -8.195133 -8.195133 -0.56891548 0.40751079 -0.60316775 -1.5110895 -8.195133 0 33300 -8.1951344 -8.1951344 0.0010311582 -0.040670555 0.021843234 0.021920796 -8.1951344 0 33400 -8.1951345 -8.1951345 -0.0061303964 -0.0056510739 -0.0079515036 -0.0047886116 -8.1951345 0 33500 -8.1951345 -8.1951345 -0.00023583628 -0.00032868506 -0.00016819738 -0.00021062641 -8.1951345 0 33587 -8.1951345 -8.1951345 -1.2754501e-05 -2.1302499e-05 -8.6611296e-06 -8.2998757e-06 -8.1951345 0 Loop time of 4.93436 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19513303426 -8.19513449317 -8.19513449317 Force two-norm initial, final = 0.00459381 6.5687e-08 Force max component initial, final = 0.00405787 5.72037e-08 Final line search alpha, max atom move = 1 5.72037e-08 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7439 | 4.7439 | 4.7439 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 0.65 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.01 Other | | 0.1577 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 33587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33587 -8.1954521 -8.1954521 -0.60329116 0.43587769 -0.643967 -1.6017842 -8.1954521 0 33600 -8.1954535 -8.1954535 -0.049053797 0.01117672 -0.28677361 0.12843549 -8.1954535 0 33700 -8.1954538 -8.1954538 -0.00095759878 -0.0044773317 -0.0012064544 0.0028109897 -8.1954538 0 33784 -8.1954538 -8.1954538 -5.3898742e-05 -0.00032984376 0.00012862122 3.9526315e-05 -8.1954538 0 Loop time of 3.11357 on 1 procs for 197 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19545210961 -8.19545375475 -8.19545375475 Force two-norm initial, final = 0.0048766 1.02929e-06 Force max component initial, final = 0.00430132 8.85709e-07 Final line search alpha, max atom move = 1 8.85709e-07 Iterations, force evaluations = 197 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9901 | 2.9901 | 2.9901 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027614 | 0.027614 | 0.027614 | 0.0 | 0.89 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.01 Other | | 0.09537 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 33784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33784 -8.1957892 -8.1957892 -0.63657884 0.46530333 -0.68498881 -1.690051 -8.1957892 0 33800 -8.1957908 -8.1957908 -0.23797969 -0.29852927 -0.095980111 -0.31942969 -8.1957908 0 33900 -8.1957911 -8.1957911 0.0010354663 0.002852972 0.0015851467 -0.0013317199 -8.1957911 0 34000 -8.1957911 -8.1957911 0.0060955736 0.0031615494 0.0079116746 0.0072134967 -8.1957911 0 34100 -8.1957911 -8.1957911 -7.0988326e-05 -2.5045622e-06 -0.00033159029 0.00012112987 -8.1957911 0 34139 -8.1957911 -8.1957911 -6.6188272e-07 -1.2054146e-06 2.6787663e-07 -1.0481102e-06 -8.1957911 0 Loop time of 5.63669 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19578922635 -8.19579106381 -8.19579106381 Force two-norm initial, final = 0.00515427 1.489e-07 Force max component initial, final = 0.00453823 3.13104e-08 Final line search alpha, max atom move = 0.5 1.56552e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3545 | 5.3545 | 5.3545 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 0.59 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.01 Other | | 0.2478 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 34139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34139 -8.1961439 -8.1961439 -0.66870038 0.4957131 -0.72625999 -1.7755542 -8.1961439 0 34200 -8.1961459 -8.1961459 -0.010749073 -0.024386998 -0.010632592 0.0027723726 -8.1961459 0 34300 -8.1961459 -8.1961459 0.0001218228 0.0014275386 0.0018979135 -0.0029599837 -8.1961459 0 34400 -8.1961459 -8.1961459 0.00016661056 5.6255697e-05 6.8267266e-05 0.00037530873 -8.1961459 0 34500 -8.1961459 -8.1961459 -4.7586132e-08 1.1568885e-07 7.2912708e-07 -9.8757432e-07 -8.1961459 0 34600 -8.1961459 -8.1961459 -2.7422136e-08 -3.8464049e-08 -3.1198799e-08 -1.260356e-08 -8.1961459 0 34641 -8.1961459 -8.1961459 -1.4158792e-08 1.9736807e-09 -1.7251156e-08 -2.7198902e-08 -8.1961459 0 Loop time of 7.97896 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19614389215 -8.19614592203 -8.19614592203 Force two-norm initial, final = 0.00542601 8.67644e-11 Force max component initial, final = 0.0047677 7.30346e-11 Final line search alpha, max atom move = 1 7.30346e-11 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.47 | 7.47 | 7.47 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 1.66 Output | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.26 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.01 Other | | 0.3545 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 34641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34641 -8.1965155 -8.1965155 -0.69967839 0.52615308 -0.76734776 -1.8578405 -8.1965155 0 34700 -8.1965177 -8.1965177 -0.2123107 -0.29494656 -0.1659226 -0.17606292 -8.1965177 0 34800 -8.1965178 -8.1965178 0.0011391558 -0.000816848 -0.00085491261 0.0050892279 -8.1965178 0 34900 -8.1965178 -8.1965178 0.0002018347 0.00032175557 0.00018966058 9.4087936e-05 -8.1965178 0 35000 -8.1965178 -8.1965178 1.0242845e-07 6.4005614e-08 2.3762854e-07 5.6512063e-09 -8.1965178 0 35001 -8.1965178 -8.1965178 1.0242845e-07 6.4005614e-08 2.3762854e-07 5.6512063e-09 -8.1965178 0 Loop time of 5.72516 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19651554411 -8.19651777171 -8.19651777171 Force two-norm initial, final = 0.00568975 1.82135e-08 Force max component initial, final = 0.00498852 4.66079e-09 Final line search alpha, max atom move = 0.5 2.33039e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4337 | 5.4337 | 5.4337 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094949 | 0.094949 | 0.094949 | 0.0 | 1.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.1956 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 35001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35001 -8.1969035 -8.1969035 -0.73931334 0.54294462 -0.80835723 -1.9525274 -8.1969035 0 35100 -8.1969059 -8.1969059 -0.027694572 0.048353047 -0.041440302 -0.08999646 -8.1969059 0 35200 -8.196906 -8.196906 0.016573925 0.015611193 -0.00081282833 0.03492341 -8.196906 0 35300 -8.196906 -8.196906 -0.0022949043 -0.00170093 -0.0027411059 -0.0024426771 -8.196906 0 35400 -8.196906 -8.196906 -0.0011592822 0.0022611348 -0.0013551221 -0.0043838591 -8.196906 0 35478 -8.196906 -8.196906 -0.00017679208 -0.00028383397 -0.0001652603 -8.1281972e-05 -8.196906 0 Loop time of 7.55444 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19690351426 -8.1969059582 -8.1969059582 Force two-norm initial, final = 0.00597369 9.10066e-07 Force max component initial, final = 0.00524262 7.62074e-07 Final line search alpha, max atom move = 1 7.62074e-07 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0459 | 7.0459 | 7.0459 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 1.58 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.01 Other | | 0.3879 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 35478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35478 -8.197307 -8.197307 -0.77160032 0.56834518 -0.84945729 -2.0336889 -8.197307 0 35500 -8.1973093 -8.1973093 0.26001065 0.3450998 0.1930981 0.24183404 -8.1973093 0 35600 -8.1973096 -8.1973096 -0.090215917 -0.037939208 -0.065318264 -0.16739028 -8.1973096 0 35700 -8.1973097 -8.1973097 0.0026064702 -0.017795961 -0.0021317794 0.027747151 -8.1973097 0 35800 -8.1973097 -8.1973097 0.0034294804 0.0039023061 0.0089811164 -0.0025949812 -8.1973097 0 35900 -8.1973097 -8.1973097 0.00050945691 -0.00028191145 0.00074496972 0.0010653124 -8.1973097 0 35906 -8.1973097 -8.1973097 -0.00074441626 -0.00042536934 -0.0015779342 -0.00022994526 -8.1973097 0 Loop time of 6.74249 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 = -8.19730703663 -8.19730968679 -8.19730968679 Force two-norm initial, final = 0.00623085 4.92568e-06 Force max component initial, final = 0.00546038 4.23659e-06 Final line search alpha, max atom move = 1 4.23659e-06 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2745 | 6.2745 | 6.2745 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18263 | 0.18263 | 0.18263 | 0.0 | 2.71 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.2843 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 35906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35906 -8.1977253 -8.1977253 -0.79877975 0.59983265 -0.89167479 -2.1044971 -8.1977253 0 36000 -8.1977281 -8.1977281 -0.009732056 -0.010612088 -0.070105469 0.051521388 -8.1977281 0 36100 -8.1977282 -8.1977282 0.033117061 0.052279641 0.02778358 0.019287963 -8.1977282 0 36200 -8.1977282 -8.1977282 -0.0066623417 -0.0041664541 -0.0028044193 -0.013016152 -8.1977282 0 36300 -8.1977282 -8.1977282 -0.0081929067 -0.011275973 -0.010052708 -0.0032500395 -8.1977282 0 36400 -8.1977282 -8.1977282 -0.0023508063 -0.0018271063 -0.0018625524 -0.0033627603 -8.1977282 0 36424 -8.1977282 -8.1977282 0.00038480355 0.00032338909 0.00030686886 0.0005241527 -8.1977282 0 Loop time of 8.2649 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19772533722 -8.19772818205 -8.19772818205 Force two-norm initial, final = 0.00646812 2.05902e-06 Force max component initial, final = 0.00565032 1.40729e-06 Final line search alpha, max atom move = 1 1.40729e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6784 | 7.6784 | 7.6784 | 0.0 | 92.90 Neigh | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.26 Comm | 0.096729 | 0.096729 | 0.096729 | 0.0 | 1.17 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.01 Other | | 0.4669 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 36424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36424 -8.1981576 -8.1981576 -0.82251724 0.63264134 -0.93038633 -2.1698067 -8.1981576 0 36500 -8.1981604 -8.1981604 0.0031271662 -0.09433864 -0.13679342 0.24051356 -8.1981604 0 36600 -8.1981606 -8.1981606 0.061084295 0.12214245 0.056630172 0.0044802625 -8.1981606 0 36700 -8.1981606 -8.1981606 -0.0076586054 -0.0039226616 -0.0067450378 -0.012308117 -8.1981606 0 36800 -8.1981606 -8.1981606 -0.0033653783 -0.010675469 -0.0058826087 0.0064619431 -8.1981606 0 36896 -8.1981606 -8.1981606 0.0002257055 0.00021345165 0.00016390643 0.00029975842 -8.1981606 0 Loop time of 7.49723 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19815755298 -8.19816059162 -8.19816059162 Force two-norm initial, final = 0.00668994 1.30885e-06 Force max component initial, final = 0.00582548 8.04794e-07 Final line search alpha, max atom move = 1 8.04794e-07 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1922 | 7.1922 | 7.1922 | 0.0 | 95.93 Neigh | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.29 Comm | 0.058276 | 0.058276 | 0.058276 | 0.0 | 0.78 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.01 Other | | 0.2241 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 36896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36896 -8.1986028 -8.1986028 -0.84565115 0.66505342 -0.97088689 -2.23112 -8.1986028 0 36900 -8.1986037 -8.1986037 -2.0067469 -2.8657281 0.14422546 -3.298738 -8.1986037 0 37000 -8.1986059 -8.1986059 -0.083252862 0.046480179 -0.083148757 -0.21309001 -8.1986059 0 37100 -8.198606 -8.198606 -0.0052987955 -0.023569379 -0.011228428 0.01890142 -8.198606 0 37200 -8.198606 -8.198606 0.0027271818 0.0025094541 0.0039954331 0.0016766583 -8.198606 0 37300 -8.198606 -8.198606 -0.0011216552 0.00058035229 -0.002634851 -0.0013104668 -8.198606 0 37400 -8.198606 -8.198606 -0.001117745 0.0010902467 -0.0014957079 -0.0029477739 -8.198606 0 37500 -8.198606 -8.198606 -0.00016266376 -0.00027631842 -9.9283109e-05 -0.00011238974 -8.198606 0 37600 -8.198606 -8.198606 4.0011712e-06 -0.00098339916 0.0011603337 -0.00016493104 -8.198606 0 37700 -8.198606 -8.198606 7.211705e-05 2.0375707e-05 0.00012566213 7.0313313e-05 -8.198606 0 37782 -8.198606 -8.198606 4.3865992e-05 -4.1968615e-05 0.00012803902 4.5527572e-05 -8.198606 0 Loop time of 14.1946 on 1 procs for 886 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1986027532 -8.198605972 -8.198605972 Force two-norm initial, final = 0.00690338 3.84177e-07 Force max component initial, final = 0.00598989 3.43738e-07 Final line search alpha, max atom move = 1 3.43738e-07 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 94.23 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Comm | 0.09491 | 0.09491 | 0.09491 | 0.0 | 0.67 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.01 Other | | 0.7212 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 37782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37782 -8.1990599 -8.1990599 -0.86672785 0.69778474 -1.0109645 -2.2870038 -8.1990599 0 37800 -8.1990627 -8.1990627 0.33279287 0.2308328 -0.091829054 0.85937486 -8.1990627 0 37900 -8.1990632 -8.1990632 0.11489398 0.21073681 0.13365526 0.00028987256 -8.1990632 0 38000 -8.1990633 -8.1990633 -0.0073765924 -0.0025579116 0.0082474334 -0.027819299 -8.1990633 0 38100 -8.1990633 -8.1990633 -0.0030692039 -0.0027674009 -0.0042265546 -0.0022136563 -8.1990633 0 38200 -8.1990633 -8.1990633 -0.00056700289 -6.4464619e-05 -0.0012702827 -0.00036626141 -8.1990633 0 38300 -8.1990633 -8.1990633 -9.1825487e-05 -0.00071224426 0.00041762338 1.9144422e-05 -8.1990633 0 38385 -8.1990633 -8.1990633 1.7060653e-05 -3.7726135e-05 8.2943419e-05 5.9646755e-06 -8.1990633 0 Loop time of 9.57794 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 = -8.199059892 -8.19906328077 -8.19906328077 Force two-norm initial, final = 0.00710379 2.46521e-07 Force max component initial, final = 0.00613972 2.22665e-07 Final line search alpha, max atom move = 1 2.22665e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0853 | 9.0853 | 9.0853 | 0.0 | 94.86 Neigh | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Comm | 0.18165 | 0.18165 | 0.18165 | 0.0 | 1.90 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.01 Other | | 0.3084 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 38385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38385 -8.1995278 -8.1995278 -0.88537612 0.73124663 -1.0506593 -2.3367157 -8.1995278 0 38400 -8.1995307 -8.1995307 0.1608983 0.19502553 0.23328973 0.054379645 -8.1995307 0 38500 -8.1995313 -8.1995313 0.013356057 0.062991528 0.015645215 -0.038568572 -8.1995313 0 38600 -8.1995314 -8.1995314 -0.026366379 -0.019662471 0.0063590958 -0.065795762 -8.1995314 0 38700 -8.1995314 -8.1995314 -0.0050680815 -0.0064079613 -0.0055206736 -0.0032756097 -8.1995314 0 38800 -8.1995314 -8.1995314 0.0077813064 0.010689092 0.002755312 0.0098995156 -8.1995314 0 38900 -8.1995314 -8.1995314 -0.00066699833 -0.00015161602 -0.0032371411 0.0013877621 -8.1995314 0 38980 -8.1995314 -8.1995314 0.00040680973 0.00066407998 0.0002699852 0.00028636401 -8.1995314 0 Loop time of 9.43097 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 = -8.19952782117 -8.19953136896 -8.19953136896 Force two-norm initial, final = 0.00728976 2.13007e-06 Force max component initial, final = 0.00627296 1.78264e-06 Final line search alpha, max atom move = 1 1.78264e-06 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.875 | 8.875 | 8.875 | 0.0 | 94.11 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.01 Comm | 0.1649 | 0.1649 | 0.1649 | 0.0 | 1.75 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.01 Other | | 0.3884 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 38980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38980 -8.2000053 -8.2000053 -0.90113125 0.76588238 -1.0896486 -2.3796276 -8.2000053 0 39000 -8.2000084 -8.2000084 -0.13236524 -0.1194947 0.0035760936 -0.2811771 -8.2000084 0 39100 -8.2000089 -8.2000089 -0.16174464 -0.13297608 -0.20560614 -0.1466517 -8.2000089 0 39200 -8.200009 -8.200009 -0.0088615702 -0.016098832 -0.011008815 0.00052293647 -8.200009 0 39300 -8.200009 -8.200009 -0.0030928051 -0.0059246766 -0.010739888 0.0073861491 -8.200009 0 39400 -8.200009 -8.200009 0.00016822201 -0.00016735093 7.2603267e-05 0.0005994137 -8.200009 0 39500 -8.200009 -8.200009 0.00020589911 0.00032145499 0.00024752627 4.8716057e-05 -8.200009 0 39600 -8.200009 -8.200009 -3.624931e-05 1.8810623e-06 -2.9128e-05 -8.1500994e-05 -8.200009 0 39660 -8.200009 -8.200009 5.4400317e-06 1.1954774e-06 6.3099475e-06 8.8146702e-06 -8.200009 0 Loop time of 10.7698 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 = -8.20000527995 -8.20000897314 -8.20000897314 Force two-norm initial, final = 0.00745997 2.95076e-08 Force max component initial, final = 0.00638793 2.36625e-08 Final line search alpha, max atom move = 1 2.36625e-08 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.098 | 10.098 | 10.098 | 0.0 | 93.76 Neigh | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.01 Comm | 0.26206 | 0.26206 | 0.26206 | 0.0 | 2.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.407 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 39660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39660 -8.2004909 -8.2004909 -0.91499614 0.799642 -1.1285399 -2.4160905 -8.2004909 0 39700 -8.2004943 -8.2004943 0.032371746 -0.15658644 -0.010639628 0.26434131 -8.2004943 0 39800 -8.2004947 -8.2004947 0.022810837 0.012435428 -0.018392342 0.074389424 -8.2004947 0 39900 -8.2004947 -8.2004947 0.0087951876 -0.012259347 0.0083179924 0.030326918 -8.2004947 0 40000 -8.2004947 -8.2004947 0.0012655662 0.00091839037 -0.00066362597 0.0035419341 -8.2004947 0 40100 -8.2004947 -8.2004947 -0.00023065542 0.00067442942 0.00058318996 -0.0019495856 -8.2004947 0 40200 -8.2004947 -8.2004947 0.00061072521 0.00074467935 0.00053445652 0.00055303975 -8.2004947 0 40300 -8.2004947 -8.2004947 -5.2445706e-05 -0.00028313459 -0.00014288203 0.0002686795 -8.2004947 0 40400 -8.2004947 -8.2004947 -8.1487421e-06 -6.3149138e-06 -1.055641e-05 -7.5749029e-06 -8.2004947 0 40500 -8.2004947 -8.2004947 -9.274138e-06 -2.8392706e-06 -1.6794674e-05 -8.1884694e-06 -8.2004947 0 40600 -8.2004947 -8.2004947 -1.1573432e-06 -2.8358484e-07 -2.1366637e-06 -1.0517809e-06 -8.2004947 0 40621 -8.2004947 -8.2004947 4.9881687e-08 1.530116e-08 8.8893349e-08 4.5450553e-08 -8.2004947 0 Loop time of 15.2698 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 = -8.2004908918 -8.20049470731 -8.20049470731 Force two-norm initial, final = 0.0076144 4.27848e-10 Force max component initial, final = 0.00648558 2.38613e-10 Final line search alpha, max atom move = 1 2.38613e-10 Iterations, force evaluations = 961 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.126 | 14.126 | 14.126 | 0.0 | 92.51 Neigh | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.14 Comm | 0.34974 | 0.34974 | 0.34974 | 0.0 | 2.29 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 0.7698 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 40621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40621 -8.2009831 -8.2009831 -0.92554309 0.83453769 -1.1665079 -2.4446591 -8.2009831 0 40700 -8.2009869 -8.2009869 -0.044041319 -0.0045308101 0.076964578 -0.20455772 -8.2009869 0 40800 -8.200987 -8.200987 0.0061463644 0.078245294 0.0092648756 -0.069071076 -8.200987 0 40900 -8.2009871 -8.2009871 0.00093077883 0.0019236514 0.0053390467 -0.0044703616 -8.2009871 0 41000 -8.2009871 -8.2009871 0.0046000454 -0.009279912 0.010865468 0.01221458 -8.2009871 0 41060 -8.2009871 -8.2009871 0.00032748919 0.0003812968 -2.0607789e-05 0.00062177857 -8.2009871 0 Loop time of 6.96419 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20098313648 -8.20098705488 -8.20098705488 Force two-norm initial, final = 0.00775058 2.5607e-06 Force max component initial, final = 0.00656203 1.66901e-06 Final line search alpha, max atom move = 1 1.66901e-06 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1857 | 6.1857 | 6.1857 | 0.0 | 88.82 Neigh | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.02 Comm | 0.28995 | 0.28995 | 0.28995 | 0.0 | 4.16 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.4863 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 41060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41060 -8.2014804 -8.2014804 -0.93259374 0.87028108 -1.2037121 -2.4643502 -8.2014804 0 41100 -8.2014839 -8.2014839 0.00072128779 -0.1930467 -0.06058474 0.2557953 -8.2014839 0 41200 -8.2014843 -8.2014843 -0.011596531 -0.024847269 -0.053564405 0.043622082 -8.2014843 0 41300 -8.2014844 -8.2014844 -0.026519291 -0.057292112 -0.027886844 0.0056210824 -8.2014844 0 41400 -8.2014844 -8.2014844 -0.0045140494 -0.0041852252 -0.0054216008 -0.0039353223 -8.2014844 0 41500 -8.2014844 -8.2014844 -0.0016336336 -0.0026990659 0.0007227747 -0.0029246096 -8.2014844 0 41600 -8.2014844 -8.2014844 -4.7881591e-05 -0.00030407308 4.5388514e-05 0.00011503979 -8.2014844 0 41700 -8.2014844 -8.2014844 1.6298826e-06 5.3490918e-07 2.2400436e-06 2.1146948e-06 -8.2014844 0 41766 -8.2014844 -8.2014844 -1.4254991e-09 -1.1260981e-09 -2.0397801e-09 -1.1106192e-09 -8.2014844 0 Loop time of 11.4142 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20148036211 -8.20148436093 -8.20148436093 Force two-norm initial, final = 0.00786646 2.05861e-10 Force max component initial, final = 0.00661464 4.40123e-11 Final line search alpha, max atom move = 0.5 2.20061e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 94.87 Neigh | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.01 Comm | 0.16104 | 0.16104 | 0.16104 | 0.0 | 1.41 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.01 Other | | 0.4217 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 41766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41766 -8.2019808 -8.2019808 -0.93689224 0.90572176 -1.2399881 -2.4764104 -8.2019808 0 41800 -8.2019843 -8.2019843 0.080780694 0.10866059 0.18488355 -0.051202061 -8.2019843 0 41900 -8.2019847 -8.2019847 0.12638917 0.20188557 0.13411884 0.0431631 -8.2019847 0 42000 -8.2019848 -8.2019848 0.01828588 0.018207993 0.014824118 0.021825528 -8.2019848 0 42100 -8.2019848 -8.2019848 0.0075079474 0.0022682059 0.0073086237 0.012947013 -8.2019848 0 42200 -8.2019848 -8.2019848 0.0055402118 0.003563089 0.0057318797 0.0073256667 -8.2019848 0 42300 -8.2019848 -8.2019848 0.00038281457 0.0010697922 0.00054992741 -0.00047127594 -8.2019848 0 42400 -8.2019848 -8.2019848 -0.00020867281 2.2717329e-05 -5.8418403e-05 -0.00059031736 -8.2019848 0 42475 -8.2019848 -8.2019848 1.5412172e-07 -1.3028681e-05 -1.0367854e-05 2.38589e-05 -8.2019848 0 Loop time of 11.4713 on 1 procs for 709 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20198077667 -8.20198482429 -8.20198482429 Force two-norm initial, final = 0.00796403 1.22371e-07 Force max component initial, final = 0.00664677 6.40387e-08 Final line search alpha, max atom move = 0.5 3.20194e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 95.63 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.01 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 1.12 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.18 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 0.3492 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 42475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42475 -8.2024824 -8.2024824 -0.94025151 0.94112838 -1.2824141 -2.4794688 -8.2024824 0 42500 -8.2024859 -8.2024859 -0.066817489 -0.40537146 -0.16135187 0.36627087 -8.2024859 0 42600 -8.2024864 -8.2024864 -0.04685977 -0.07144232 -0.13024933 0.061112337 -8.2024864 0 42700 -8.2024865 -8.2024865 -0.02082748 -0.028013241 -0.020696699 -0.0137725 -8.2024865 0 42800 -8.2024865 -8.2024865 -0.015236995 -0.01335015 -0.012914119 -0.019446717 -8.2024865 0 42900 -8.2024865 -8.2024865 0.0017430126 0.0032697335 -0.00064548949 0.0026047938 -8.2024865 0 42954 -8.2024865 -8.2024865 -0.00023380969 -9.4799913e-05 -0.0003641267 -0.00024250245 -8.2024865 0 Loop time of 7.90843 on 1 procs for 479 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20248242732 -8.20248650082 -8.20248650082 Force two-norm initial, final = 0.00804889 1.50545e-06 Force max component initial, final = 0.00665474 9.77274e-07 Final line search alpha, max atom move = 1 9.77274e-07 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4495 | 7.4495 | 7.4495 | 0.0 | 94.20 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.01 Comm | 0.074881 | 0.074881 | 0.074881 | 0.0 | 0.95 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.3816 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 42954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42954 -8.2029832 -8.2029832 -0.93985939 0.97691903 -1.3239657 -2.4725315 -8.2029832 0 43000 -8.2029869 -8.2029869 -0.10772768 -0.02112431 -0.055396592 -0.24666215 -8.2029869 0 43100 -8.2029873 -8.2029873 -0.036232287 0.0064224736 -0.015388408 -0.099730926 -8.2029873 0 43200 -8.2029873 -8.2029873 -0.0080387291 -0.0012752421 0.0088437386 -0.031684684 -8.2029873 0 43300 -8.2029873 -8.2029873 -0.00091727031 0.0040311907 -5.2348625e-05 -0.006730653 -8.2029873 0 43400 -8.2029873 -8.2029873 -0.0027375104 -0.00058218167 -0.0010220163 -0.0066083331 -8.2029873 0 43500 -8.2029873 -8.2029873 -0.0021949812 -0.00085683017 -0.0030952808 -0.0026328325 -8.2029873 0 43600 -8.2029873 -8.2029873 -0.0003819782 0.0016081734 -0.0011840655 -0.0015700425 -8.2029873 0 43680 -8.2029873 -8.2029873 -1.2930398e-05 -0.00010182928 0.00012331915 -6.0281064e-05 -8.2029873 0 Loop time of 11.0861 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20298324983 -8.20298731877 -8.20298731877 Force two-norm initial, final = 0.00811177 5.39061e-07 Force max component initial, final = 0.00663587 3.30963e-07 Final line search alpha, max atom move = 0.5 1.65481e-07 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 93.48 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.01 Comm | 0.22665 | 0.22665 | 0.22665 | 0.0 | 2.04 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.16 Other | | 0.4773 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 43680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43680 -8.203481 -8.203481 -0.93174084 1.0139929 -1.3562594 -2.452956 -8.203481 0 43700 -8.2034842 -8.2034842 -0.14092215 -0.10372008 -0.037543829 -0.28150254 -8.2034842 0 43800 -8.2034849 -8.2034849 -0.11397818 -0.057711207 -0.10868585 -0.17553748 -8.2034849 0 43900 -8.203485 -8.203485 -0.055161919 -0.03490794 -0.033022029 -0.097555787 -8.203485 0 44000 -8.203485 -8.203485 -0.0050401386 -0.0035186649 -0.002376725 -0.009225026 -8.203485 0 44100 -8.203485 -8.203485 0.00051559843 -0.0025625927 -8.0073498e-06 0.0041173953 -8.203485 0 44200 -8.203485 -8.203485 0.00049485048 0.00013527628 0.0002702349 0.0010790403 -8.203485 0 44300 -8.203485 -8.203485 7.2949625e-05 8.266495e-05 5.6206669e-05 7.9977255e-05 -8.203485 0 44386 -8.203485 -8.203485 -2.3147085e-09 1.5545925e-07 -6.8674737e-08 -9.3728637e-08 -8.203485 0 Loop time of 11.0814 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20348098614 -8.2034850043 -8.2034850043 Force two-norm initial, final = 0.00813803 1.45164e-08 Force max component initial, final = 0.0065831 3.06017e-09 Final line search alpha, max atom move = 0.5 1.53009e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 95.70 Neigh | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.97 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.01 Other | | 0.3658 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 44386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44386 -8.2039732 -8.2039732 -0.91929724 1.0514664 -1.3876393 -2.4217188 -8.2039732 0 44400 -8.2039762 -8.2039762 0.063803738 -0.11163494 -0.012724236 0.31577039 -8.2039762 0 44500 -8.203977 -8.203977 0.051729764 0.042183705 0.054956571 0.058049014 -8.203977 0 44600 -8.2039771 -8.2039771 0.012914669 0.023521357 0.017576894 -0.0023542434 -8.2039771 0 44700 -8.2039771 -8.2039771 -0.0011926263 0.0067280235 0.0010636619 -0.011369564 -8.2039771 0 44800 -8.2039771 -8.2039771 0.0039171385 0.010735016 0.00054377024 0.0004726294 -8.2039771 0 44900 -8.2039771 -8.2039771 0.00035234214 0.00015020378 0.00053387459 0.00037294805 -8.2039771 0 45000 -8.2039771 -8.2039771 0.0022286093 0.00094171499 0.00045824407 0.0052858688 -8.2039771 0 45100 -8.2039771 -8.2039771 -0.00013925342 -0.00016816957 -0.00017289829 -7.669241e-05 -8.2039771 0 45179 -8.2039771 -8.2039771 0.00022104711 0.00035519294 0.00029167794 1.6270436e-05 -8.2039771 0 Loop time of 12.5903 on 1 procs for 793 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 = -8.20397317703 -8.20397711066 -8.20397711066 Force two-norm initial, final = 0.00813962 1.24566e-06 Force max component initial, final = 0.00649903 9.53147e-07 Final line search alpha, max atom move = 1 9.53147e-07 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.859 | 11.859 | 11.859 | 0.0 | 94.19 Neigh | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.17 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.88 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.01 Other | | 0.5973 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 45179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45179 -8.2044572 -8.2044572 -0.90182563 1.0894198 -1.4169024 -2.3779943 -8.2044572 0 45200 -8.2044604 -8.2044604 -0.026541414 -0.40080707 -0.27322323 0.59440606 -8.2044604 0 45300 -8.204461 -8.204461 -0.050209555 0.0090351086 -0.033394188 -0.12626958 -8.204461 0 45400 -8.204461 -8.204461 0.018009466 0.0042075328 0.0038712457 0.045949619 -8.204461 0 45500 -8.204461 -8.204461 -0.0065362955 -0.0045229923 -0.00067915306 -0.014406741 -8.204461 0 45600 -8.204461 -8.204461 -0.0002054566 0.00036624746 0.00097018292 -0.0019528002 -8.204461 0 45700 -8.204461 -8.204461 -5.1514383e-05 -5.1075976e-05 -2.1266653e-05 -8.2200519e-05 -8.204461 0 45744 -8.204461 -8.204461 0.00015789152 -0.0005027004 0.00066117819 0.00031519676 -8.204461 0 Loop time of 8.93228 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20445720973 -8.20446102097 -8.20446102097 Force two-norm initial, final = 0.00811426 2.38832e-06 Force max component initial, final = 0.00638146 1.77428e-06 Final line search alpha, max atom move = 1 1.77428e-06 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5409 | 8.5409 | 8.5409 | 0.0 | 95.62 Neigh | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.01 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 1.51 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.01 Other | | 0.254 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 45744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45744 -8.2049303 -8.2049303 -0.87952824 1.1263034 -1.444191 -2.3206971 -8.2049303 0 45800 -8.2049339 -8.2049339 -0.17746952 -0.29767152 -0.25731383 0.02257679 -8.2049339 0 45900 -8.2049339 -8.2049339 0.014383 0.010622995 0.016881088 0.015644918 -8.2049339 0 46000 -8.2049339 -8.2049339 -0.0001646235 -0.00012509078 -0.00011357266 -0.00025520707 -8.2049339 0 46021 -8.2049339 -8.2049339 -0.00037197894 -0.00020674228 -0.00038625064 -0.0005229439 -8.2049339 0 Loop time of 4.39645 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20493029856 -8.20493394863 -8.20493394863 Force two-norm initial, final = 0.00805942 1.83585e-06 Force max component initial, final = 0.00622748 1.40331e-06 Final line search alpha, max atom move = 1 1.40331e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9997 | 3.9997 | 3.9997 | 0.0 | 90.98 Neigh | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.49 Comm | 0.030531 | 0.030531 | 0.030531 | 0.0 | 0.69 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.01 Other | | 0.3439 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 46021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46021 -8.2053895 -8.2053895 -0.85230054 1.1643815 -1.4707918 -2.2504913 -8.2053895 0 46100 -8.2053929 -8.2053929 0.00039628967 -0.0087085202 0.020674999 -0.01077761 -8.2053929 0 46200 -8.2053929 -8.2053929 0.011862794 0.016903917 0.0023702501 0.016314214 -8.2053929 0 46300 -8.2053929 -8.2053929 -0.00045848689 -0.0002756778 -0.00067350393 -0.00042627893 -8.2053929 0 46396 -8.2053929 -8.2053929 -7.9415883e-06 -8.0914276e-06 -1.4476844e-05 -1.2564931e-06 -8.2053929 0 Loop time of 5.90171 on 1 procs for 375 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 = -8.20538948898 -8.20539294049 -8.20539294049 Force two-norm initial, final = 0.00798179 4.87391e-08 Force max component initial, final = 0.00603889 3.88464e-08 Final line search alpha, max atom move = 0.5 1.94232e-08 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4986 | 5.4986 | 5.4986 | 0.0 | 93.17 Neigh | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.02 Comm | 0.054335 | 0.054335 | 0.054335 | 0.0 | 0.92 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.3468 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 46396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46396 -8.2058317 -8.2058317 -0.81851133 1.2022878 -1.4936608 -2.164161 -8.2058317 0 46400 -8.2058328 -8.2058328 -2.3782682 -2.3747384 -0.76503476 -3.9950315 -8.2058328 0 46500 -8.2058349 -8.2058349 -0.004976344 -0.0077427082 -0.0021180864 -0.0050682374 -8.2058349 0 46600 -8.2058349 -8.2058349 0.0045313959 0.0039795421 0.0044774665 0.0051371792 -8.2058349 0 46700 -8.2058349 -8.2058349 -2.5441991e-06 -4.6163639e-07 -3.9348596e-06 -3.2361014e-06 -8.2058349 0 46706 -8.2058349 -8.2058349 -8.2826283e-06 -1.2187471e-05 -2.1788994e-07 -1.2442524e-05 -8.2058349 0 Loop time of 4.92548 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20583166823 -8.20583488317 -8.20583488317 Force two-norm initial, final = 0.00787128 4.83649e-08 Force max component initial, final = 0.00580704 3.33871e-08 Final line search alpha, max atom move = 1 3.33871e-08 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7184 | 4.7184 | 4.7184 | 0.0 | 95.80 Neigh | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.44 Comm | 0.031845 | 0.031845 | 0.031845 | 0.0 | 0.65 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.01 Other | | 0.1526 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 46706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46706 -8.2062536 -8.2062536 -0.7791571 1.2397717 -1.5143465 -2.0628965 -8.2062536 0 46800 -8.2062565 -8.2062565 0.044981437 0.049148965 0.057601525 0.02819382 -8.2062565 0 46900 -8.2062565 -8.2062565 -0.0014020249 0.0016714193 0.0015763094 -0.0074538033 -8.2062565 0 47000 -8.2062565 -8.2062565 -0.0031715391 -0.003860613 -0.0042627594 -0.001391245 -8.2062565 0 47031 -8.2062565 -8.2062565 -0.00016619482 -0.00034473569 -0.00043910959 0.00028526082 -8.2062565 0 Loop time of 5.16431 on 1 procs for 325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20625356756 -8.20625651313 -8.20625651313 Force two-norm initial, final = 0.00773441 1.84894e-06 Force max component initial, final = 0.00553515 1.17822e-06 Final line search alpha, max atom move = 1 1.17822e-06 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9033 | 4.9033 | 4.9033 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064825 | 0.064825 | 0.064825 | 0.0 | 1.26 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.1954 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 47031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47031 -8.2066518 -8.2066518 -0.73473641 1.2753349 -1.5339523 -1.9455918 -8.2066518 0 47100 -8.2066544 -8.2066544 0.026906457 0.0075395415 0.013381579 0.059798251 -8.2066544 0 47200 -8.2066544 -8.2066544 -0.00045349158 -0.00062245688 -0.00060952466 -0.00012849319 -8.2066544 0 47300 -8.2066544 -8.2066544 -0.00018321183 -8.7334736e-05 -6.407195e-05 -0.0003982288 -8.2066544 0 47395 -8.2066544 -8.2066544 8.7607221e-09 -1.505202e-07 -1.6659344e-07 3.4339581e-07 -8.2066544 0 Loop time of 5.77525 on 1 procs for 364 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 = -8.20665178528 -8.20665443287 -8.20665443287 Force two-norm initial, final = 0.00757184 2.85331e-09 Force max component initial, final = 0.00522025 9.21378e-10 Final line search alpha, max atom move = 0.5 4.60689e-10 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5455 | 5.5455 | 5.5455 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049944 | 0.049944 | 0.049944 | 0.0 | 0.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.01 Other | | 0.1789 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 47395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47395 -8.2070229 -8.2070229 -0.69521366 1.296054 -1.5649387 -1.8167563 -8.2070229 0 47400 -8.2070245 -8.2070245 -0.075629986 0.34839328 0.36436268 -0.93964592 -8.2070245 0 47500 -8.2070252 -8.2070252 -0.035711248 -0.0049163858 -0.06817195 -0.034045409 -8.2070252 0 47600 -8.2070253 -8.2070253 0.015601 0.010372724 0.011937594 0.024492684 -8.2070253 0 47700 -8.2070253 -8.2070253 -0.0059280595 -0.0093478626 -0.00058822108 -0.0078480949 -8.2070253 0 47800 -8.2070253 -8.2070253 0.00080942006 -0.0015612442 0.0024389948 0.0015505096 -8.2070253 0 47900 -8.2070253 -8.2070253 -6.9561735e-06 -1.8545284e-05 1.0756663e-06 -3.3989026e-06 -8.2070253 0 48000 -8.2070253 -8.2070253 -1.963824e-05 -2.8582427e-05 -1.1712513e-05 -1.8619781e-05 -8.2070253 0 48100 -8.2070253 -8.2070253 -1.0674785e-09 -2.4725223e-09 -1.5316883e-10 -5.7674443e-10 -8.2070253 0 48101 -8.2070253 -8.2070253 -1.0674785e-09 -2.4725223e-09 -1.5316883e-10 -5.7674443e-10 -8.2070253 0 Loop time of 11.1681 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20702291578 -8.20702525324 -8.20702525324 Force two-norm initial, final = 0.00739824 2.81091e-10 Force max component initial, final = 0.00487443 7.57663e-11 Final line search alpha, max atom move = 0.5 3.78832e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 1.11 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 0.625 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 48101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48101 -8.2073634 -8.2073634 -0.63692058 1.3319194 -1.5769874 -1.6656937 -8.2073634 0 48200 -8.2073654 -8.2073654 0.0019923622 0.0032384503 0.0013047249 0.0014339114 -8.2073654 0 48300 -8.2073654 -8.2073654 -0.00028389506 -0.0058103995 -0.002484115 0.0074428293 -8.2073654 0 48400 -8.2073654 -8.2073654 -0.00010788767 -0.00024040059 0.00019178181 -0.00027504423 -8.2073654 0 48500 -8.2073654 -8.2073654 0.00011480273 0.00026559269 -7.0882543e-05 0.00014969804 -8.2073654 0 48600 -8.2073654 -8.2073654 -3.8766945e-05 0.00017191637 -7.2117512e-05 -0.00021609969 -8.2073654 0 48629 -8.2073654 -8.2073654 -0.00012002451 -0.00021192825 -4.0240475e-05 -0.0001079048 -8.2073654 0 Loop time of 8.34203 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20736344257 -8.20736544145 -8.20736544145 Force two-norm initial, final = 0.00719013 6.60172e-07 Force max component initial, final = 0.00446901 5.68559e-07 Final line search alpha, max atom move = 1 5.68559e-07 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0108 | 8.0108 | 8.0108 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092444 | 0.092444 | 0.092444 | 0.0 | 1.11 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.26 Other | | 0.2171 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 48629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48629 -8.2076697 -8.2076697 -0.57210443 1.3665788 -1.5856572 -1.4972349 -8.2076697 0 48700 -8.2076713 -8.2076713 0.023389274 0.030661458 0.021567983 0.017938381 -8.2076713 0 48800 -8.2076713 -8.2076713 0.0062704542 0.0046417387 0.0066269151 0.0075427089 -8.2076713 0 48900 -8.2076713 -8.2076713 0.00785999 -0.00049324537 0.012036237 0.012036979 -8.2076713 0 48947 -8.2076713 -8.2076713 -0.00069812234 -0.00016014119 -0.0017489314 -0.00018529446 -8.2076713 0 Loop time of 5.02052 on 1 procs for 318 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 = -8.20766966844 -8.20767132248 -8.20767132248 Force two-norm initial, final = 0.00696633 4.84035e-06 Force max component initial, final = 0.00425417 4.69229e-06 Final line search alpha, max atom move = 1 4.69229e-06 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8958 | 4.8958 | 4.8958 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031725 | 0.031725 | 0.031725 | 0.0 | 0.63 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.09222 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 48947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48947 -8.2079379 -8.2079379 -0.5010527 1.4002731 -1.5923952 -1.311036 -8.2079379 0 49000 -8.2079392 -8.2079392 -0.13635191 -0.16126142 -0.15259349 -0.095200839 -8.2079392 0 49100 -8.2079392 -8.2079392 1.110989e-05 -0.00023152891 -0.00013510483 0.00039996341 -8.2079392 0 49200 -8.2079392 -8.2079392 2.2723255e-05 2.6418573e-05 1.3835966e-05 2.7915226e-05 -8.2079392 0 49254 -8.2079392 -8.2079392 1.2858305e-07 1.6766834e-07 -2.5686828e-07 4.7494909e-07 -8.2079392 0 Loop time of 4.85534 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20793788081 -8.20793919207 -8.20793919207 Force two-norm initial, final = 0.00673728 2.38154e-09 Force max component initial, final = 0.00427215 1.27422e-09 Final line search alpha, max atom move = 1 1.27422e-09 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7282 | 4.7282 | 4.7282 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 0.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.01 Other | | 0.1153 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 49254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49254 -8.2081644 -8.2081644 -0.42202662 1.4325193 -1.5918327 -1.1067665 -8.2081644 0 49300 -8.2081653 -8.2081653 0.016387857 0.015081297 0.07159735 -0.037515074 -8.2081653 0 49400 -8.2081654 -8.2081654 0.0083157351 0.00093546036 0.012034893 0.011976852 -8.2081654 0 49500 -8.2081654 -8.2081654 0.00062856585 -0.0021707352 0.0013375386 0.0027188941 -8.2081654 0 49600 -8.2081654 -8.2081654 0.000156995 7.7446945e-05 0.00035488636 3.8651688e-05 -8.2081654 0 49662 -8.2081654 -8.2081654 4.9274064e-05 6.8863566e-05 7.3101822e-05 5.8568029e-06 -8.2081654 0 Loop time of 6.47704 on 1 procs for 408 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20816436373 -8.20816535656 -8.20816535656 Force two-norm initial, final = 0.00650322 2.70784e-07 Force max component initial, final = 0.00427057 1.96122e-07 Final line search alpha, max atom move = 1 1.96122e-07 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1347 | 6.1347 | 6.1347 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09632 | 0.09632 | 0.09632 | 0.0 | 1.49 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.01 Other | | 0.245 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 49662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49662 -8.2083455 -8.2083455 -0.33705476 1.4628753 -1.5890026 -0.8850369 -8.2083455 0 49700 -8.2083462 -8.2083462 -0.027658932 -0.03086317 -0.02946607 -0.022647557 -8.2083462 0 49800 -8.2083462 -8.2083462 -0.02554498 -0.01618827 -0.02497179 -0.035474879 -8.2083462 0 49900 -8.2083462 -8.2083462 -0.0011036036 -4.8948995e-05 0.00050941908 -0.003771281 -8.2083462 0 50000 -8.2083462 -8.2083462 -0.00033109335 0.00035851336 0.0014844886 -0.002836282 -8.2083462 0 50100 -8.2083462 -8.2083462 -0.00019427184 -2.8892276e-05 -0.00035778499 -0.00019613824 -8.2083462 0 50200 -8.2083462 -8.2083462 -5.0538015e-06 1.9488803e-06 -1.5064058e-05 -2.0462268e-06 -8.2083462 0 50300 -8.2083462 -8.2083462 -1.037008e-07 2.0429562e-08 -1.6846667e-07 -1.6306529e-07 -8.2083462 0 50400 -8.2083462 -8.2083462 -1.0054131e-09 7.3260553e-09 5.2825751e-09 -1.562487e-08 -8.2083462 0 50500 -8.2083462 -8.2083462 -5.6573333e-10 2.9452373e-12 3.4927239e-10 -2.0494176e-09 -8.2083462 0 50524 -8.2083462 -8.2083462 4.5697121e-10 -3.7214051e-10 2.6451878e-10 1.4785354e-09 -8.2083462 0 Loop time of 13.6825 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20834547403 -8.20834617833 -8.20834617833 Force two-norm initial, final = 0.00628581 4.60981e-12 Force max component initial, final = 0.00426291 3.96657e-12 Final line search alpha, max atom move = 1 3.96657e-12 Iterations, force evaluations = 862 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16982 | 0.16982 | 0.16982 | 0.0 | 1.24 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.01 Other | | 0.4301 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 50524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50524 -8.2084777 -8.2084777 -0.24575289 1.4909673 -1.5822283 -0.64599767 -8.2084777 0 50600 -8.2084781 -8.2084781 -0.03386526 0.0012351983 -0.053326101 -0.049504876 -8.2084781 0 50700 -8.2084781 -8.2084781 -0.0012754776 -0.0016088576 0.0024770495 -0.0046946246 -8.2084781 0 50800 -8.2084781 -8.2084781 -0.001221296 -0.0021234525 -0.0017727086 0.00023227309 -8.2084781 0 50877 -8.2084781 -8.2084781 -1.4088743e-05 -4.2205055e-05 -5.1825359e-05 5.1764184e-05 -8.2084781 0 Loop time of 5.58244 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20847766071 -8.20847812532 -8.20847812532 Force two-norm initial, final = 0.00609748 3.5021e-07 Force max component initial, final = 0.00424468 1.39038e-07 Final line search alpha, max atom move = 0.5 6.95189e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0808 | 5.0808 | 5.0808 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20867 | 0.20867 | 0.20867 | 0.0 | 3.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.01 Other | | 0.2921 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 50877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50877 -8.2085575 -8.2085575 -0.14824928 1.5166343 -1.5712466 -0.39013552 -8.2085575 0 50900 -8.2085578 -8.2085578 -0.011869584 -0.066533246 0.019397945 0.01152655 -8.2085578 0 51000 -8.2085578 -8.2085578 0.0019870925 0.0018954536 0.0016373712 0.0024284528 -8.2085578 0 51100 -8.2085578 -8.2085578 -0.00082400972 -0.00081798071 -0.00067247722 -0.00098157122 -8.2085578 0 51200 -8.2085578 -8.2085578 0.00014963538 8.5006073e-05 3.2560893e-05 0.00033133916 -8.2085578 0 51232 -8.2085578 -8.2085578 4.7761335e-08 1.3453927e-06 -1.1878782e-06 -1.4230445e-08 -8.2085578 0 Loop time of 5.63687 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 = -8.20855753349 -8.20855782428 -8.20855782428 Force two-norm initial, final = 0.00595614 1.23401e-07 Force max component initial, final = 0.00421518 2.71262e-08 Final line search alpha, max atom move = 0.5 1.35631e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3425 | 5.3425 | 5.3425 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053737 | 0.053737 | 0.053737 | 0.0 | 0.95 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.2398 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 51232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51232 -8.2085819 -8.2085819 -0.044908675 1.5396071 -1.5559267 -0.11840643 -8.2085819 0 51300 -8.2085821 -8.2085821 -0.0055796964 -0.0077649747 0.00052060335 -0.009494718 -8.2085821 0 51389 -8.2085821 -8.2085821 0.00045041273 0.00046572311 0.0014027491 -0.00051723403 -8.2085821 0 Loop time of 2.49444 on 1 procs for 157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20858191647 -8.20858211632 -8.20858211632 Force two-norm initial, final = 0.00588118 4.47565e-06 Force max component initial, final = 0.00417406 3.7633e-06 Final line search alpha, max atom move = 1 3.7633e-06 Iterations, force evaluations = 157 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3974 | 2.3974 | 2.3974 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 1.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Other | | 0.05818 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 51389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51389 -8.2085535 -8.2085535 0.054084653 -1.5377771 1.5594413 0.1405898 -8.2085535 0 51400 -8.2085537 -8.2085537 0.0058902685 0.007792904 0.0018031186 0.0080747829 -8.2085537 0 51500 -8.2085537 -8.2085537 -2.5016339e-05 6.8408725e-05 -4.9394092e-05 -9.406365e-05 -8.2085537 0 51523 -8.2085537 -8.2085537 -0.00039032618 -0.00024227588 -0.00057805447 -0.0003506482 -8.2085537 0 Loop time of 2.13912 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20855351272 -8.20855371638 -8.20855371638 Force two-norm initial, final = 0.00588813 1.93402e-06 Force max component initial, final = 0.00418348 1.55067e-06 Final line search alpha, max atom move = 1 1.55067e-06 Iterations, force evaluations = 134 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.042 | 2.042 | 2.042 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047765 | 0.0047765 | 0.0047765 | 0.0 | 0.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Other | | 0.09196 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 51523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51523 -8.2084703 -8.2084703 0.15614241 -1.5178934 1.5751997 0.41112098 -8.2084703 0 51600 -8.2084706 -8.2084706 0.0022077692 -0.0050634257 0.0063927523 0.0052939809 -8.2084706 0 51700 -8.2084706 -8.2084706 0.00024048503 -0.00028515509 -0.00071144656 0.0017180567 -8.2084706 0 51800 -8.2084706 -8.2084706 1.495148e-05 0.00015726677 -0.00015449238 4.2080053e-05 -8.2084706 0 51878 -8.2084706 -8.2084706 -8.2279811e-08 9.1030888e-07 1.6551453e-07 -1.3226628e-06 -8.2084706 0 Loop time of 5.64258 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 = -8.208470275 -8.20847057683 -8.20847057683 Force two-norm initial, final = 0.00597661 4.33834e-08 Force max component initial, final = 0.00422576 1.07152e-08 Final line search alpha, max atom move = 0.5 5.35758e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3773 | 5.3773 | 5.3773 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049618 | 0.049618 | 0.049618 | 0.0 | 0.88 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.01 Other | | 0.2148 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 51878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51878 -8.2083354 -8.2083354 0.25388772 -1.4940539 1.5891664 0.66655076 -8.2083354 0 51900 -8.2083358 -8.2083358 0.044138713 0.13600478 -0.014473523 0.010884885 -8.2083358 0 52000 -8.2083359 -8.2083359 -0.00010990316 -0.011778377 0.023898575 -0.012449907 -8.2083359 0 52100 -8.2083359 -8.2083359 -0.00038249331 -0.00017006072 -0.00058389081 -0.00039352842 -8.2083359 0 52200 -8.2083359 -8.2083359 -2.6400535e-05 -0.00023375579 0.00028357046 -0.00012901627 -8.2083359 0 52233 -8.2083359 -8.2083359 -2.2007877e-07 -3.9382555e-07 -1.5698673e-07 -1.0942401e-07 -8.2083359 0 Loop time of 5.64579 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 = -8.20833538397 -8.20833586604 -8.20833586604 Force two-norm initial, final = 0.00613256 7.56428e-08 Force max component initial, final = 0.00426326 1.33637e-08 Final line search alpha, max atom move = 0.5 6.68184e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3358 | 5.3358 | 5.3358 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090433 | 0.090433 | 0.090433 | 0.0 | 1.60 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.01 Other | | 0.2187 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 52233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52233 -8.2081522 -8.2081522 0.3452911 -1.4677724 1.5982228 0.90542292 -8.2081522 0 52300 -8.2081529 -8.2081529 -0.0059290553 -0.025704818 0.016405778 -0.0084881262 -8.2081529 0 52400 -8.208153 -8.208153 -0.0014047165 0.00081738029 0.00054196479 -0.0055734947 -8.208153 0 52500 -8.208153 -8.208153 -8.3115209e-06 -2.0005771e-06 -2.0633032e-05 -2.3009538e-06 -8.208153 0 52537 -8.208153 -8.208153 5.9403724e-05 2.9664793e-06 0.00014355805 3.1686647e-05 -8.208153 0 Loop time of 4.85519 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20815223475 -8.2081529617 -8.2081529617 Force two-norm initial, final = 0.00633268 3.98314e-07 Force max component initial, final = 0.00428759 3.85115e-07 Final line search alpha, max atom move = 1 3.85115e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5935 | 4.5935 | 4.5935 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010963 | 0.010963 | 0.010963 | 0.0 | 0.23 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.01 Other | | 0.25 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 52537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52537 -8.2079244 -8.2079244 0.4304918 -1.4391202 1.6031613 1.1274343 -8.2079244 0 52600 -8.2079254 -8.2079254 -0.012230808 -0.11388155 -0.03403158 0.1112207 -8.2079254 0 52700 -8.2079254 -8.2079254 0.0016139261 0.0018989865 0.0030992456 -0.00015645375 -8.2079254 0 52800 -8.2079254 -8.2079254 -0.00015190277 -0.00022369373 -0.00015730066 -7.4713932e-05 -8.2079254 0 52848 -8.2079254 -8.2079254 8.0773658e-05 0.00035278519 0.00015503531 -0.00026549953 -8.2079254 0 Loop time of 4.94388 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20792437557 -8.2079253956 -8.2079253956 Force two-norm initial, final = 0.00656041 1.26288e-06 Force max component initial, final = 0.0043009 9.46497e-07 Final line search alpha, max atom move = 1 9.46497e-07 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6767 | 4.6767 | 4.6767 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052198 | 0.052198 | 0.052198 | 0.0 | 1.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.01 Other | | 0.2142 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 52848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52848 -8.2076555 -8.2076555 0.50917319 -1.408067 1.6038143 1.3317723 -8.2076555 0 52900 -8.2076568 -8.2076568 0.045868187 0.14623655 0.050507287 -0.059139279 -8.2076568 0 53000 -8.2076568 -8.2076568 -4.5655249e-05 -0.00013373451 -0.00045889308 0.00045566185 -8.2076568 0 53100 -8.2076568 -8.2076568 -4.1665285e-06 5.0407406e-06 -5.0444086e-08 -1.7489882e-05 -8.2076568 0 53182 -8.2076568 -8.2076568 1.1047601e-05 1.0316757e-05 3.7907645e-06 1.9035283e-05 -8.2076568 0 Loop time of 5.29999 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20765545531 -8.2076568007 -8.2076568007 Force two-norm initial, final = 0.00679911 5.91073e-08 Force max component initial, final = 0.00430272 5.10676e-08 Final line search alpha, max atom move = 1 5.10676e-08 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0257 | 5.0257 | 5.0257 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 2.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.01 Other | | 0.1391 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 53182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53182 -8.2073492 -8.2073492 0.5811508 -1.3759482 1.6002924 1.5191082 -8.2073492 0 53200 -8.2073507 -8.2073507 0.3675672 0.39902859 0.39716583 0.30650716 -8.2073507 0 53300 -8.2073509 -8.2073509 -2.1226056e-05 -0.0040157531 0.0072409705 -0.0032888955 -8.2073509 0 53400 -8.2073509 -8.2073509 0.001444799 0.0018715886 -0.00075882708 0.0032216356 -8.2073509 0 53500 -8.2073509 -8.2073509 -0.00041817884 -0.00027260082 -0.00051587078 -0.00046606492 -8.2073509 0 53552 -8.2073509 -8.2073509 -1.0992412e-06 3.2484052e-05 -4.3239733e-05 7.4579571e-06 -8.2073509 0 Loop time of 5.84272 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20734917404 -8.20735086201 -8.20735086201 Force two-norm initial, final = 0.0070393 2.88005e-07 Force max component initial, final = 0.00429335 1.16004e-07 Final line search alpha, max atom move = 0.5 5.8002e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6325 | 5.6325 | 5.6325 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050057 | 0.050057 | 0.050057 | 0.0 | 0.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.01 Other | | 0.1592 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 53552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53552 -8.2070092 -8.2070092 0.64652283 -1.3419913 1.5930373 1.6885225 -8.2070092 0 53600 -8.2070112 -8.2070112 -0.013757825 0.048632407 -0.20207841 0.11217253 -8.2070112 0 53700 -8.2070113 -8.2070113 0.0050863947 0.0049206207 0.0050445204 0.0052940429 -8.2070113 0 53755 -8.2070113 -8.2070113 -5.1011393e-06 -0.00023263013 -0.0001538732 0.00037119991 -8.2070113 0 Loop time of 3.20406 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20700923716 -8.20701127186 -8.20701127186 Force two-norm initial, final = 0.00726912 1.27743e-06 Force max component initial, final = 0.00453016 9.95889e-07 Final line search alpha, max atom move = 1 9.95889e-07 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1333 | 3.1333 | 3.1333 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027565 | 0.027565 | 0.027565 | 0.0 | 0.86 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.01 Other | | 0.04268 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 53755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53755 -8.2066393 -8.2066393 0.70526567 -1.3071208 1.582088 1.8408298 -8.2066393 0 53800 -8.2066416 -8.2066416 0.0036617722 0.016352106 0.20517235 -0.21053914 -8.2066416 0 53900 -8.2066417 -8.2066417 0.00024789131 0.00046716065 0.00010619249 0.00017032079 -8.2066417 0 53968 -8.2066417 -8.2066417 -2.3345201e-05 -1.0623886e-05 -7.8457578e-06 -5.1565958e-05 -8.2066417 0 Loop time of 3.38813 on 1 procs for 213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20663931379 -8.20664169032 -8.20664169032 Force two-norm initial, final = 0.00748326 1.43159e-07 Force max component initial, final = 0.0049389 1.38349e-07 Final line search alpha, max atom move = 1 1.38349e-07 Iterations, force evaluations = 213 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1605 | 3.1605 | 3.1605 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 0.71 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.01 Other | | 0.2031 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 53968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53968 -8.2062429 -8.2062429 0.74467505 -1.2874412 1.5513073 1.970159 -8.2062429 0 54000 -8.2062455 -8.2062455 0.054521788 0.04131868 0.052684274 0.069562411 -8.2062455 0 54100 -8.2062456 -8.2062456 -0.0029288463 -0.025818712 0.00045926949 0.016572904 -8.2062456 0 54200 -8.2062456 -8.2062456 -0.00018709042 -0.00016256409 -0.00013427454 -0.00026443263 -8.2062456 0 54300 -8.2062456 -8.2062456 -4.3673346e-08 -2.345245e-06 1.0227432e-05 -8.0132071e-06 -8.2062456 0 54323 -8.2062456 -8.2062456 -1.2542446e-09 -1.5411337e-08 3.572592e-08 -2.4077316e-08 -8.2062456 0 Loop time of 5.6309 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20624292937 -8.20624561581 -8.20624561581 Force two-norm initial, final = 0.00765988 4.95235e-09 Force max component initial, final = 0.00528603 9.29793e-10 Final line search alpha, max atom move = 0.5 4.64896e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3082 | 5.3082 | 5.3082 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04978 | 0.04978 | 0.04978 | 0.0 | 0.88 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.01 Other | | 0.272 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 54323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54323 -8.2058234 -8.2058234 0.78542623 -1.2553704 1.5307001 2.080949 -8.2058234 0 54400 -8.2058264 -8.2058264 -0.0094680192 0.062788543 0.074224756 -0.16541736 -8.2058264 0 54500 -8.2058264 -8.2058264 0.0042935129 0.00092580911 0.0016121827 0.010342547 -8.2058264 0 54582 -8.2058264 -8.2058264 -0.00037669003 -0.00038511518 -0.00041127866 -0.00033367626 -8.2058264 0 Loop time of 4.07816 on 1 procs for 259 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20582343803 -8.20582641118 -8.20582641118 Force two-norm initial, final = 0.00781276 1.78749e-06 Force max component initial, final = 0.00558344 1.10351e-06 Final line search alpha, max atom move = 1 1.10351e-06 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.648 | 3.648 | 3.648 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086769 | 0.086769 | 0.086769 | 0.0 | 2.13 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.01 Other | | 0.3428 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 54582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54582 -8.2053841 -8.2053841 0.81844325 -1.2239933 1.5065738 2.1727493 -8.2053841 0 54600 -8.205387 -8.205387 0.15844074 0.48367138 0.18905336 -0.19740253 -8.205387 0 54700 -8.2053873 -8.2053873 0.031975546 0.055969848 0.036250773 0.0037060176 -8.2053873 0 54800 -8.2053873 -8.2053873 0.0066718786 0.009029883 -0.00027031324 0.011256066 -8.2053873 0 54900 -8.2053873 -8.2053873 0.0021395533 -0.0013567367 0.00221055 0.0055648465 -8.2053873 0 54969 -8.2053873 -8.2053873 0.00055460352 0.00072966491 0.00023255367 0.00070159199 -8.2053873 0 Loop time of 6.15117 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20538409828 -8.20538732551 -8.20538732551 Force two-norm initial, final = 0.00793243 3.27233e-06 Force max component initial, final = 0.00582993 1.95797e-06 Final line search alpha, max atom move = 1 1.95797e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7156 | 5.7156 | 5.7156 | 0.0 | 92.92 Neigh | 0.021529 | 0.021529 | 0.021529 | 0.0 | 0.35 Comm | 0.092094 | 0.092094 | 0.092094 | 0.0 | 1.50 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Other | | 0.3209 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 54969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54969 -8.2049281 -8.2049281 0.85314669 -1.1853731 1.4845408 2.2602724 -8.2049281 0 55000 -8.2049314 -8.2049314 0.30792928 0.22899807 0.39455157 0.30023821 -8.2049314 0 55100 -8.2049316 -8.2049316 -0.0020186924 -0.0014254801 -0.002915995 -0.0017146022 -8.2049316 0 55178 -8.2049316 -8.2049316 3.7041093e-05 1.9860583e-05 5.2323145e-05 3.8939552e-05 -8.2049316 0 Loop time of 3.32825 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20492810919 -8.20493157784 -8.20493157784 Force two-norm initial, final = 0.00804487 1.83146e-07 Force max component initial, final = 0.00606495 1.40399e-07 Final line search alpha, max atom move = 1 1.40399e-07 Iterations, force evaluations = 209 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2015 | 3.2015 | 3.2015 | 0.0 | 96.19 Neigh | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.03 Comm | 0.048593 | 0.048593 | 0.048593 | 0.0 | 1.46 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.01 Other | | 0.07651 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 55178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55178 -8.2044586 -8.2044586 0.88062206 -1.1483215 1.4591325 2.3310551 -8.2044586 0 55200 -8.2044619 -8.2044619 0.031707154 0.034209616 0.098703188 -0.037791341 -8.2044619 0 55300 -8.2044622 -8.2044622 -0.0019478528 0.051213285 -0.06884745 0.011790606 -8.2044622 0 55400 -8.2044623 -8.2044623 0.0045307544 0.013322325 0.0032087061 -0.0029387685 -8.2044623 0 55500 -8.2044623 -8.2044623 -0.013348914 -0.0079134935 -0.011502736 -0.020630513 -8.2044623 0 55600 -8.2044623 -8.2044623 -0.00064357183 -0.00074468256 -0.00082124801 -0.00036478492 -8.2044623 0 55700 -8.2044623 -8.2044623 -2.5104899e-06 -2.2282979e-06 -2.325212e-06 -2.9779598e-06 -8.2044623 0 55714 -8.2044623 -8.2044623 -8.2001964e-07 -2.0258496e-06 -1.6365196e-06 1.2023103e-06 -8.2044623 0 Loop time of 8.51019 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 = -8.20445859712 -8.20446225743 -8.20446225743 Force two-norm initial, final = 0.00812526 1.03702e-08 Force max component initial, final = 0.00625509 5.43648e-09 Final line search alpha, max atom move = 1 5.43648e-09 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0479 | 8.0479 | 8.0479 | 0.0 | 94.57 Neigh | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Comm | 0.17086 | 0.17086 | 0.17086 | 0.0 | 2.01 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.01 Other | | 0.2889 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 55714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55714 -8.2039785 -8.2039785 0.90309885 -1.1105113 1.4315914 2.3882165 -8.2039785 0 55800 -8.2039823 -8.2039823 0.065934272 0.19812426 0.10465291 -0.10497435 -8.2039823 0 55900 -8.2039823 -8.2039823 0.0011811241 0.0016759066 0.0015591727 0.00030829286 -8.2039823 0 55923 -8.2039823 -8.2039823 -0.00019658898 -4.8428348e-05 -0.00033228729 -0.00020905131 -8.2039823 0 Loop time of 3.32548 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.2039784743 -8.20398229392 -8.20398229392 Force two-norm initial, final = 0.00817771 1.38858e-06 Force max component initial, final = 0.00640869 8.9169e-07 Final line search alpha, max atom move = 1 8.9169e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0356 | 3.0356 | 3.0356 | 0.0 | 91.28 Neigh | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.65 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 3.18 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.01 Other | | 0.162 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 55923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55923 -8.2034905 -8.2034905 0.92021288 -1.0727575 1.4017165 2.4316796 -8.2034905 0 56000 -8.2034944 -8.2034944 0.029665571 0.024287536 0.012722768 0.051986408 -8.2034944 0 56100 -8.2034945 -8.2034945 4.6669766e-05 -9.0157965e-05 5.7503711e-05 0.00017266355 -8.2034945 0 56200 -8.2034945 -8.2034945 -4.8069615e-06 -2.7948529e-06 -1.4911132e-05 3.2851003e-06 -8.2034945 0 56278 -8.2034945 -8.2034945 -1.5345405e-09 9.8018566e-08 9.4206406e-09 -1.1204283e-07 -8.2034945 0 Loop time of 5.65196 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20349051022 -8.2034944512 -8.2034944512 Force two-norm initial, final = 0.0082011 5.84363e-09 Force max component initial, final = 0.00652554 1.54906e-09 Final line search alpha, max atom move = 0.5 7.74528e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3074 | 5.3074 | 5.3074 | 0.0 | 93.90 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.02 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 1.97 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.01 Other | | 0.2315 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 56278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56278 -8.2029973 -8.2029973 0.93280049 -1.0350332 1.3706502 2.4627846 -8.2029973 0 56300 -8.2030009 -8.2030009 0.16087691 0.10522333 -0.085246112 0.46265352 -8.2030009 0 56400 -8.2030013 -8.2030013 0.0061130885 0.016477933 0.005885833 -0.0040245004 -8.2030013 0 56500 -8.2030013 -8.2030013 0.00017768521 4.30174e-05 0.00045021144 3.9826785e-05 -8.2030013 0 56600 -8.2030013 -8.2030013 5.2862608e-06 -3.7418461e-06 7.4663098e-06 1.2134319e-05 -8.2030013 0 56653 -8.2030013 -8.2030013 7.5386996e-08 1.0165708e-07 1.5285671e-07 -2.8352806e-08 -8.2030013 0 Loop time of 5.92113 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20299730227 -8.20300132438 -8.20300132438 Force two-norm initial, final = 0.00819861 5.86983e-09 Force max component initial, final = 0.00660925 1.15335e-09 Final line search alpha, max atom move = 0.5 5.76674e-10 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5698 | 5.5698 | 5.5698 | 0.0 | 94.07 Neigh | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.02 Comm | 0.095358 | 0.095358 | 0.095358 | 0.0 | 1.61 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.2539 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 56653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56653 -8.2025013 -8.2025013 0.94057183 -0.99757123 1.3376058 2.481681 -8.2025013 0 56700 -8.2025052 -8.2025052 -0.029802856 0.034024144 -0.051536635 -0.071896078 -8.2025052 0 56800 -8.2025053 -8.2025053 -0.0053810801 -0.021121521 0.0061238137 -0.0011455334 -8.2025053 0 56900 -8.2025053 -8.2025053 -0.00090655811 0.00078140455 -0.0021068402 -0.0013942386 -8.2025053 0 57000 -8.2025053 -8.2025053 -7.7670068e-05 -0.00019549405 0.00010207534 -0.00013959149 -8.2025053 0 57008 -8.2025053 -8.2025053 -2.5288299e-06 -2.6368573e-06 -3.4179544e-06 -1.5316781e-06 -8.2025053 0 Loop time of 5.64074 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20250127254 -8.20250533958 -8.20250533958 Force two-norm initial, final = 0.00816888 2.50671e-07 Force max component initial, final = 0.0066602 4.09044e-08 Final line search alpha, max atom move = 0.5 2.04522e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0264 | 5.0264 | 5.0264 | 0.0 | 89.11 Neigh | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Comm | 0.18465 | 0.18465 | 0.18465 | 0.0 | 3.27 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.38 Other | | 0.4072 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 57008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57008 -8.2020047 -8.2020047 0.9415971 -0.96105377 1.2974759 2.4883691 -8.2020047 0 57100 -8.2020087 -8.2020087 0.024195013 -0.01506791 0.06080052 0.026852429 -8.2020087 0 57200 -8.2020087 -8.2020087 0.00029178033 -0.00018403887 0.00028198193 0.00077739794 -8.2020087 0 57240 -8.2020087 -8.2020087 5.8897856e-05 0.00016499547 -1.2802162e-06 1.2978315e-05 -8.2020087 0 Loop time of 3.70223 on 1 procs for 232 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20200467617 -8.20200874865 -8.20200874865 Force two-norm initial, final = 0.00810577 5.36681e-07 Force max component initial, final = 0.00667839 4.4285e-07 Final line search alpha, max atom move = 1 4.4285e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4291 | 3.4291 | 3.4291 | 0.0 | 92.62 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.03 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 3.98 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.01 Other | | 0.1241 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 57240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57240 -8.2015096 -8.2015096 0.9373415 -0.92511397 1.2530571 2.4840814 -8.2015096 0 57300 -8.2015136 -8.2015136 0.012977211 0.0013438209 0.0041290471 0.033458766 -8.2015136 0 57400 -8.2015136 -8.2015136 2.0175833e-07 -0.00054079476 0.00035602404 0.000185376 -8.2015136 0 57470 -8.2015136 -8.2015136 2.0375945e-05 1.0541011e-05 3.5512018e-05 1.5074807e-05 -8.2015136 0 Loop time of 3.6836 on 1 procs for 230 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20150955947 -8.20151360474 -8.20151360474 Force two-norm initial, final = 0.00801472 1.2787e-07 Force max component initial, final = 0.00666712 9.5314e-08 Final line search alpha, max atom move = 1 9.5314e-08 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4265 | 3.4265 | 3.4265 | 0.0 | 93.02 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.58 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 3.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.01 Other | | 0.1242 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 57470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57470 -8.2010178 -8.2010178 0.93294931 -0.88887556 1.2162168 2.4715067 -8.2010178 0 57500 -8.2010216 -8.2010216 -0.22984676 -0.34783777 -0.049129302 -0.29257319 -8.2010216 0 57600 -8.2010218 -8.2010218 0.0058392417 -0.005663156 0.002061607 0.021119274 -8.2010218 0 57700 -8.2010218 -8.2010218 1.5832882e-05 6.3268857e-05 9.0599519e-05 -0.00010636973 -8.2010218 0 57754 -8.2010218 -8.2010218 1.0835819e-05 3.2268796e-06 1.6959934e-05 1.2320643e-05 -8.2010218 0 Loop time of 4.52011 on 1 procs for 284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20101784831 -8.20102183825 -8.20102183825 Force two-norm initial, final = 0.00791408 8.66696e-08 Force max component initial, final = 0.00663362 4.55221e-08 Final line search alpha, max atom move = 1 4.55221e-08 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.321 | 4.321 | 4.321 | 0.0 | 95.59 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.48 Comm | 0.051438 | 0.051438 | 0.051438 | 0.0 | 1.14 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.01 Other | | 0.1254 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 57754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57754 -8.2005313 -8.2005313 0.92510621 -0.85290642 1.1783552 2.4498699 -8.2005313 0 57800 -8.2005351 -8.2005351 -0.057077094 0.017410285 -0.13156453 -0.057077038 -8.2005351 0 57900 -8.2005352 -8.2005352 -0.0089663299 -0.011414948 -0.016091031 0.00060698939 -8.2005352 0 58000 -8.2005352 -8.2005352 -0.00012302732 -0.00077849214 0.00015055524 0.00025885496 -8.2005352 0 58098 -8.2005352 -8.2005352 -5.997027e-06 2.1964608e-05 -2.4518143e-05 -1.5437546e-05 -8.2005352 0 Loop time of 5.47243 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20053132535 -8.20053523471 -8.20053523471 Force two-norm initial, final = 0.00779227 9.8273e-08 Force max component initial, final = 0.00657578 6.58115e-08 Final line search alpha, max atom move = 1 6.58115e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8021 | 4.8021 | 4.8021 | 0.0 | 87.75 Neigh | 0.021635 | 0.021635 | 0.021635 | 0.0 | 0.40 Comm | 0.16797 | 0.16797 | 0.16797 | 0.0 | 3.07 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.4799 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 58098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58098 -8.2000516 -8.2000516 0.91403252 -0.81734675 1.1396335 2.4198108 -8.2000516 0 58100 -8.2000519 -8.2000519 0.02486461 0.24256697 0.10062473 -0.26859787 -8.2000519 0 58200 -8.2000554 -8.2000554 -2.847114e-05 -0.00017823834 -0.00062200073 0.00071482566 -8.2000554 0 58238 -8.2000554 -8.2000554 -7.3016911e-05 -1.8532693e-05 -6.2307338e-05 -0.0001382107 -8.2000554 0 Loop time of 2.2187 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 = -8.20005163159 -8.20005543496 -8.20005543496 Force two-norm initial, final = 0.00765074 6.60927e-07 Force max component initial, final = 0.00649533 3.70986e-07 Final line search alpha, max atom move = 1 3.70986e-07 Iterations, force evaluations = 140 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9841 | 1.9841 | 1.9841 | 0.0 | 89.43 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.05 Comm | 0.066474 | 0.066474 | 0.066474 | 0.0 | 3.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Other | | 0.1667 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 58238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58238 -8.1995803 -8.1995803 0.8999394 -0.78230298 1.1002089 2.3819123 -8.1995803 0 58300 -8.1995838 -8.1995838 0.042935476 -0.041531739 0.15440683 0.015931336 -8.1995838 0 58400 -8.1995839 -8.1995839 0.030184319 0.042287762 0.015863908 0.032401288 -8.1995839 0 58500 -8.1995839 -8.1995839 0.010229238 0.014842002 0.0049863163 0.010859395 -8.1995839 0 58600 -8.1995839 -8.1995839 0.00098995007 -0.00049052284 0.0037512722 -0.00029089917 -8.1995839 0 58700 -8.1995839 -8.1995839 0.00018909262 6.1196787e-05 0.00015198107 0.00035410002 -8.1995839 0 58800 -8.1995839 -8.1995839 -2.8670149e-06 -7.3998932e-06 -5.5708138e-06 4.3696624e-06 -8.1995839 0 58818 -8.1995839 -8.1995839 -2.9200063e-06 -1.2388951e-05 9.3050136e-06 -5.6760818e-06 -8.1995839 0 Loop time of 9.21614 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 = -8.19958026537 -8.1995839409 -8.1995839409 Force two-norm initial, final = 0.00749092 4.56214e-08 Force max component initial, final = 0.00639383 3.32578e-08 Final line search alpha, max atom move = 1 3.32578e-08 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8208 | 8.8208 | 8.8208 | 0.0 | 95.71 Neigh | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.01 Comm | 0.090768 | 0.090768 | 0.090768 | 0.0 | 0.98 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.01 Other | | 0.3019 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 58818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58818 -8.1991186 -8.1991186 0.87941244 -0.74810398 1.0552795 2.3310618 -8.1991186 0 58900 -8.199122 -8.199122 0.040140514 0.021630105 -0.0075956885 0.10638713 -8.199122 0 59000 -8.1991221 -8.1991221 -0.040456233 -0.058799829 -0.040536395 -0.022032475 -8.1991221 0 59100 -8.1991221 -8.1991221 0.021260458 0.028603973 0.029638393 0.005539008 -8.1991221 0 59200 -8.1991221 -8.1991221 0.0013997989 0.00065665867 0.0030467032 0.00049603473 -8.1991221 0 59300 -8.1991221 -8.1991221 -1.5463724e-07 1.7996111e-06 -1.660312e-06 -6.0321082e-07 -8.1991221 0 59324 -8.1991221 -8.1991221 3.1563458e-06 2.079625e-06 3.8432123e-06 3.5462001e-06 -8.1991221 0 Loop time of 8.01186 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19911858054 -8.19912209855 -8.19912209855 Force two-norm initial, final = 0.00729579 1.60413e-08 Force max component initial, final = 0.00625756 1.03171e-08 Final line search alpha, max atom move = 1 1.03171e-08 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6403 | 7.6403 | 7.6403 | 0.0 | 95.36 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.01 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 1.40 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.01 Other | | 0.2569 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 59324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59324 -8.1986678 -8.1986678 0.86013966 -0.71399358 1.0147989 2.2796137 -8.1986678 0 59400 -8.1986711 -8.1986711 0.020902936 0.040245636 0.036620804 -0.014157633 -8.1986711 0 59500 -8.1986712 -8.1986712 0.0060457322 -0.0072919885 -0.0022143549 0.02764354 -8.1986712 0 59600 -8.1986712 -8.1986712 -0.003204347 -0.0029163871 -0.0032303449 -0.003466309 -8.1986712 0 59700 -8.1986712 -8.1986712 -0.00013235756 5.9711779e-06 0.00013302517 -0.00053606903 -8.1986712 0 59800 -8.1986712 -8.1986712 -9.3423258e-06 -1.8773128e-05 -1.9128719e-06 -7.3409778e-06 -8.1986712 0 59845 -8.1986712 -8.1986712 1.2129046e-07 -1.6697127e-06 7.8563722e-07 1.2479468e-06 -8.1986712 0 Loop time of 8.23238 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 = -8.19866779432 -8.19867115142 -8.19867115142 Force two-norm initial, final = 0.00710397 6.06468e-09 Force max component initial, final = 0.00611966 4.4826e-09 Final line search alpha, max atom move = 1 4.4826e-09 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9442 | 7.9442 | 7.9442 | 0.0 | 96.50 Neigh | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.01 Comm | 0.080484 | 0.080484 | 0.080484 | 0.0 | 0.98 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.01 Other | | 0.2053 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 59845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59845 -8.1982291 -8.1982291 0.83855731 -0.68036935 0.97391265 2.2221286 -8.1982291 0 59900 -8.1982321 -8.1982321 -0.050938394 -0.036424137 -0.055402134 -0.06098891 -8.1982321 0 60000 -8.1982322 -8.1982322 -0.011801222 -0.015013956 -0.02666641 0.0062766994 -8.1982322 0 60100 -8.1982322 -8.1982322 0.00068091713 -0.0053847818 -0.0083527882 0.015780321 -8.1982322 0 60200 -8.1982322 -8.1982322 0.0015059134 0.0012028899 0.0011606917 0.0021541586 -8.1982322 0 60300 -8.1982322 -8.1982322 -5.9007715e-07 4.2940851e-06 1.6505447e-06 -7.7148613e-06 -8.1982322 0 60314 -8.1982322 -8.1982322 -9.8509792e-07 1.7966521e-06 2.5632937e-06 -7.3152396e-06 -8.1982322 0 Loop time of 7.40057 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19822905623 -8.19823223972 -8.19823223972 Force two-norm initial, final = 0.00689786 2.32926e-08 Force max component initial, final = 0.00596554 1.96384e-08 Final line search alpha, max atom move = 1 1.96384e-08 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.683 | 6.683 | 6.683 | 0.0 | 90.30 Neigh | 0.017458 | 0.017458 | 0.017458 | 0.0 | 0.24 Comm | 0.13589 | 0.13589 | 0.13589 | 0.0 | 1.84 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.02144 | 0.02144 | 0.02144 | 0.0 | 0.29 Other | | 0.5426 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 60314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60314 -8.1978034 -8.1978034 0.8148739 -0.64720177 0.9327035 2.15912 -8.1978034 0 60400 -8.1978064 -8.1978064 -0.051638217 -0.027263513 -0.056090191 -0.071560946 -8.1978064 0 60500 -8.1978064 -8.1978064 -0.00027291589 -0.00068806188 -0.00021448839 8.3802599e-05 -8.1978064 0 60600 -8.1978064 -8.1978064 -1.1922005e-05 2.184891e-07 -1.4216248e-05 -2.1768255e-05 -8.1978064 0 60700 -8.1978064 -8.1978064 2.8193492e-09 -3.8827404e-07 -3.2429934e-07 7.2103142e-07 -8.1978064 0 60751 -8.1978064 -8.1978064 -1.6651567e-09 -5.1404723e-09 -6.5640813e-08 6.5785816e-08 -8.1978064 0 Loop time of 6.90603 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.19780339849 -8.19780639834 -8.19780639834 Force two-norm initial, final = 0.00667863 3.75575e-10 Force max component initial, final = 0.00579658 1.76614e-10 Final line search alpha, max atom move = 0.5 8.83069e-11 Iterations, force evaluations = 437 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4908 | 6.4908 | 6.4908 | 0.0 | 93.99 Neigh | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.02 Comm | 0.077686 | 0.077686 | 0.077686 | 0.0 | 1.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.017295 | 0.017295 | 0.017295 | 0.0 | 0.25 Other | | 0.319 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 60751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60751 -8.1973918 -8.1973918 0.78927428 -0.61449594 0.8912333 2.0910855 -8.1973918 0 60800 -8.1973945 -8.1973945 0.14062242 0.10117963 0.099233923 0.2214537 -8.1973945 0 60900 -8.1973946 -8.1973946 0.0023540531 -0.0013535959 0.0006292713 0.0077864839 -8.1973946 0 60968 -8.1973946 -8.1973946 0.00049968825 0.00059584792 0.00076640196 0.00013681486 -8.1973946 0 Loop time of 3.43943 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 = -8.19739175567 -8.19739456448 -8.19739456448 Force two-norm initial, final = 0.00644745 2.83565e-06 Force max component initial, final = 0.00561411 2.05767e-06 Final line search alpha, max atom move = 1 2.05767e-06 Iterations, force evaluations = 217 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2921 | 3.2921 | 3.2921 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080144 | 0.0080144 | 0.0080144 | 0.0 | 0.23 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.01 Other | | 0.1387 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 60968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60968 -8.196995 -8.196995 0.76242856 -0.58163994 0.85033975 2.0185859 -8.196995 0 61000 -8.1969975 -8.1969975 -0.0092258406 0.0027142132 -0.23410518 0.20371344 -8.1969975 0 61100 -8.1969976 -8.1969976 0.00067855385 -3.7301084e-05 -4.934917e-05 0.0021223118 -8.1969976 0 61200 -8.1969976 -8.1969976 0.00021115751 0.00045610058 0.00035603296 -0.00017866101 -8.1969976 0 61275 -8.1969976 -8.1969976 3.9627503e-05 2.1199052e-05 -1.8067515e-06 9.9490208e-05 -8.1969976 0 Loop time of 4.88495 on 1 procs for 307 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 = -8.19699497138 -8.19699758509 -8.19699758509 Force two-norm initial, final = 0.00620606 2.78704e-07 Force max component initial, final = 0.00541964 2.67116e-07 Final line search alpha, max atom move = 1 2.67116e-07 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6419 | 4.6419 | 4.6419 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052343 | 0.052343 | 0.052343 | 0.0 | 1.07 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.01 Other | | 0.1899 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 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 : 61275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61275 -8.1966138 -8.1966138 0.72897729 -0.55606927 0.8077664 1.9352347 -8.1966138 0 61300 -8.196616 -8.196616 0.029330956 -0.015316833 -0.0049639397 0.10827364 -8.196616 0 61400 -8.1966162 -8.1966162 -0.032502656 -0.073664788 -0.064438084 0.040594905 -8.1966162 0 61500 -8.1966162 -8.1966162 -0.0013484442 -0.0014190385 -0.0014214165 -0.0012048776 -8.1966162 0 61586 -8.1966162 -8.1966162 6.10866e-05 6.9802616e-05 6.8803659e-05 4.4653526e-05 -8.1966162 0 Loop time of 4.9366 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19661382656 -8.19661623317 -8.19661623317 Force two-norm initial, final = 0.00594183 3.11758e-07 Force max component initial, final = 0.00519601 1.87424e-07 Final line search alpha, max atom move = 1 1.87424e-07 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6605 | 4.6605 | 4.6605 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060596 | 0.060596 | 0.060596 | 0.0 | 1.23 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.01 Other | | 0.2147 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 61586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61586 -8.196249 -8.196249 0.69569027 -0.5286904 0.76595467 1.8498066 -8.196249 0 61600 -8.196251 -8.196251 -0.11989819 -0.13084126 -0.15140636 -0.077446935 -8.196251 0 61700 -8.1962513 -8.1962513 0.00046215354 0.00063184704 -9.3696469e-05 0.00084831004 -8.1962513 0 61742 -8.1962513 -8.1962513 -5.7073586e-05 -4.1867019e-05 -2.0204961e-05 -0.00010914878 -8.1962513 0 Loop time of 2.47469 on 1 procs for 156 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19624904852 -8.1962512503 -8.1962512503 Force two-norm initial, final = 0.00567197 4.78122e-07 Force max component initial, final = 0.00496678 2.93066e-07 Final line search alpha, max atom move = 1 2.93066e-07 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4304 | 2.4304 | 2.4304 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058126 | 0.0058126 | 0.0058126 | 0.0 | 0.23 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Other | | 0.03803 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 61742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61742 -8.1959013 -8.1959013 0.66388224 -0.49778386 0.72394038 1.7654902 -8.1959013 0 61800 -8.1959032 -8.1959032 0.011832577 0.019409166 -0.003659081 0.019747646 -8.1959032 0 61900 -8.1959033 -8.1959033 0.011072429 -0.0036329136 0.031676144 0.0051740559 -8.1959033 0 62000 -8.1959033 -8.1959033 0.00027851701 0.00052661516 0.00014537131 0.00016356457 -8.1959033 0 62097 -8.1959033 -8.1959033 -8.4090182e-08 -3.3154435e-06 2.3041163e-06 7.5905667e-07 -8.1959033 0 Loop time of 5.61209 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 = -8.19590125968 -8.1959032635 -8.1959032635 Force two-norm initial, final = 0.00540197 2.65808e-07 Force max component initial, final = 0.00474052 5.79214e-08 Final line search alpha, max atom move = 0.5 2.89607e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1505 | 5.1505 | 5.1505 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18439 | 0.18439 | 0.18439 | 0.0 | 3.29 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.2763 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 62097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62097 -8.195571 -8.195571 0.6310731 -0.46711027 0.68201528 1.6783143 -8.195571 0 62100 -8.1955712 -8.1955712 0.4284756 0.35473149 -0.30066833 1.2313637 -8.1955712 0 62200 -8.1955728 -8.1955728 0.043582831 0.025856718 0.024005427 0.080886348 -8.1955728 0 62300 -8.1955728 -8.1955728 0.012087642 -0.015583815 0.013853887 0.037992853 -8.1955728 0 62400 -8.1955728 -8.1955728 4.9796493e-06 -0.001505784 -0.00097631844 0.0024970414 -8.1955728 0 62464 -8.1955728 -8.1955728 -0.00021106242 -0.00052336161 -0.00010109089 -8.7347417e-06 -8.1955728 0 Loop time of 5.77686 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 = -8.19557101817 -8.19557282703 -8.19557282703 Force two-norm initial, final = 0.00512522 1.48314e-06 Force max component initial, final = 0.00450657 1.40537e-06 Final line search alpha, max atom move = 1 1.40537e-06 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3499 | 5.3499 | 5.3499 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033836 | 0.033836 | 0.033836 | 0.0 | 0.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.3923 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 62464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62464 -8.1952588 -8.1952588 0.59693496 -0.4373583 0.63996766 1.5881955 -8.1952588 0 62500 -8.1952603 -8.1952603 0.094488041 0.081652713 0.19141614 0.010395265 -8.1952603 0 62600 -8.1952604 -8.1952604 0.0052423972 0.0022008892 0.0081620203 0.0053642822 -8.1952604 0 62700 -8.1952604 -8.1952604 0.0025895499 0.0031755099 0.00028252677 0.004310613 -8.1952604 0 62800 -8.1952604 -8.1952604 0.012426763 0.020323418 0.004112076 0.012844793 -8.1952604 0 62900 -8.1952604 -8.1952604 0.0011380129 0.00089721606 0.0021595231 0.00035729951 -8.1952604 0 62905 -8.1952604 -8.1952604 -0.00083774596 -0.00068570448 -0.00088716439 -0.000940369 -8.1952604 0 Loop time of 6.96254 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 = -8.195258819 -8.19526043644 -8.19526043644 Force two-norm initial, final = 0.00484172 3.96599e-06 Force max component initial, final = 0.00426469 2.52511e-06 Final line search alpha, max atom move = 1 2.52511e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3019 | 6.3019 | 6.3019 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19513 | 0.19513 | 0.19513 | 0.0 | 2.80 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.4644 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 62905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62905 -8.1949651 -8.1949651 0.5614318 -0.40759545 0.59726838 1.4946225 -8.1949651 0 63000 -8.1949665 -8.1949665 0.013273742 0.014781339 0.015429833 0.0096100541 -8.1949665 0 63100 -8.1949665 -8.1949665 -7.4961984e-06 -1.2308234e-05 -9.3771088e-06 -8.0325211e-07 -8.1949665 0 63200 -8.1949665 -8.1949665 -1.7137894e-07 1.921754e-07 2.3785317e-08 -7.3009754e-07 -8.1949665 0 63300 -8.1949665 -8.1949665 1.1855135e-08 -1.3656386e-08 1.9852455e-08 2.9369336e-08 -8.1949665 0 63305 -8.1949665 -8.1949665 -1.2997592e-08 -8.4698748e-09 -1.8361561e-08 -1.216134e-08 -8.1949665 0 Loop time of 6.34136 on 1 procs for 400 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 = -8.19496510062 -8.19496653363 -8.19496653363 Force two-norm initial, final = 0.00454921 7.44969e-11 Force max component initial, final = 0.00401352 4.93074e-11 Final line search alpha, max atom move = 1 4.93074e-11 Iterations, force evaluations = 400 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9312 | 5.9312 | 5.9312 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091872 | 0.091872 | 0.091872 | 0.0 | 1.45 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.01 Other | | 0.3172 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 63305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63305 -8.1946903 -8.1946903 0.52654389 -0.37731157 0.55629209 1.4006512 -8.1946903 0 63400 -8.1946915 -8.1946915 -0.019720441 -0.03431324 -0.00090540263 -0.02394268 -8.1946915 0 63500 -8.1946915 -8.1946915 -0.0014094008 -0.00215181 -0.00097987115 -0.0010965211 -8.1946915 0 63600 -8.1946915 -8.1946915 -8.2499479e-05 -0.00011844512 -5.7912833e-05 -7.1140484e-05 -8.1946915 0 63627 -8.1946915 -8.1946915 0.00023195953 0.00010774778 0.0009140777 -0.00032594688 -8.1946915 0 Loop time of 5.09675 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19469025455 -8.19469151158 -8.19469151158 Force two-norm initial, final = 0.00425683 2.64099e-06 Force max component initial, final = 0.00376127 2.45468e-06 Final line search alpha, max atom move = 1 2.45468e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9509 | 4.9509 | 4.9509 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032079 | 0.032079 | 0.032079 | 0.0 | 0.63 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.01 Other | | 0.113 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 63627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63627 -8.1944346 -8.1944346 0.49028782 -0.34790793 0.5154003 1.3033711 -8.1944346 0 63700 -8.1944357 -8.1944357 -0.070942207 -0.026255206 -0.13117193 -0.055399489 -8.1944357 0 63800 -8.1944357 -8.1944357 0.0020219525 0.012741163 -0.006121577 -0.00055372807 -8.1944357 0 63900 -8.1944357 -8.1944357 7.8328566e-05 0.00020220462 -5.0032382e-05 8.281346e-05 -8.1944357 0 63977 -8.1944357 -8.1944357 -4.7281912e-06 -1.363845e-05 -2.1329117e-05 2.0782994e-05 -8.1944357 0 Loop time of 5.52233 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 = -8.19443463103 -8.1944357187 -8.1944357187 Force two-norm initial, final = 0.00395702 1.02204e-07 Force max component initial, final = 0.00350011 5.72788e-08 Final line search alpha, max atom move = 1 5.72788e-08 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0174 | 5.0174 | 5.0174 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090046 | 0.090046 | 0.090046 | 0.0 | 1.63 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.01 Other | | 0.4141 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 63977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63977 -8.1941985 -8.1941985 0.45289189 -0.31902005 0.47273492 1.2049608 -8.1941985 0 64000 -8.1941994 -8.1941994 0.085033797 0.14534337 0.25373162 -0.1439736 -8.1941994 0 64100 -8.1941995 -8.1941995 0.002383327 0.0023490096 -0.0028224881 0.0076234594 -8.1941995 0 64198 -8.1941995 -8.1941995 2.912317e-05 0.00010851783 2.4112328e-05 -4.5260645e-05 -8.1941995 0 Loop time of 3.49073 on 1 procs for 221 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19419853329 -8.19419946272 -8.19419946272 Force two-norm initial, final = 0.00365304 4.152e-07 Force max component initial, final = 0.0032359 2.9143e-07 Final line search alpha, max atom move = 1 2.9143e-07 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3965 | 3.3965 | 3.3965 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028414 | 0.028414 | 0.028414 | 0.0 | 0.81 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.01 Other | | 0.06523 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 64198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64198 -8.1939822 -8.1939822 0.41516853 -0.29014983 0.43112695 1.1045285 -8.1939822 0 64200 -8.1939823 -8.1939823 0.036465253 0.12096163 0.073914635 -0.085480504 -8.1939823 0 64300 -8.193983 -8.193983 -0.0092063069 -0.015650389 -0.017776052 0.00580752 -8.193983 0 64385 -8.193983 -8.193983 0.00034015424 0.00096129083 -9.6984683e-05 0.00015615657 -8.193983 0 Loop time of 2.93318 on 1 procs for 187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19398223417 -8.19398301428 -8.19398301428 Force two-norm initial, final = 0.00334505 3.67628e-06 Force max component initial, final = 0.00296625 2.58164e-06 Final line search alpha, max atom move = 1 2.58164e-06 Iterations, force evaluations = 187 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7918 | 2.7918 | 2.7918 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026943 | 0.026943 | 0.026943 | 0.0 | 0.92 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.01 Other | | 0.114 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 64385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64385 -8.193786 -8.193786 0.3772034 -0.26079405 0.38944111 1.0029631 -8.193786 0 64400 -8.1937865 -8.1937865 -0.004913064 -0.015094621 -0.023118322 0.02347375 -8.1937865 0 64500 -8.1937866 -8.1937866 -0.00055311076 -0.0014556723 -0.0022894066 0.0020857466 -8.1937866 0 64600 -8.1937866 -8.1937866 -0.0071361388 -0.0081754288 -0.0056203095 -0.0076126782 -8.1937866 0 64700 -8.1937866 -8.1937866 1.1790483e-07 0.00028899461 7.0322137e-05 -0.00035896303 -8.1937866 0 64745 -8.1937866 -8.1937866 -3.6383635e-07 -7.3358874e-06 3.7210487e-05 -3.0966108e-05 -8.1937866 0 Loop time of 5.64225 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19378596618 -8.19378661029 -8.19378661029 Force two-norm initial, final = 0.0030339 2.99037e-07 Force max component initial, final = 0.00269354 9.9933e-08 Final line search alpha, max atom move = 0.5 4.99665e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9001 | 4.9001 | 4.9001 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 2.69 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.01 Other | | 0.5897 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 64745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64745 -8.1936099 -8.1936099 0.33812826 -0.23347769 0.34809244 0.89977004 -8.1936099 0 64800 -8.1936105 -8.1936105 -0.0044045795 -0.0052413333 -0.002845965 -0.0051264403 -8.1936105 0 64900 -8.1936105 -8.1936105 0.00366235 0.0024183884 0.0064888867 0.0020797748 -8.1936105 0 65000 -8.1936105 -8.1936105 5.1253881e-05 8.5887673e-05 7.6864168e-05 -8.9901989e-06 -8.1936105 0 65100 -8.1936105 -8.1936105 3.5756257e-07 3.6669849e-07 4.8606185e-07 2.1992737e-07 -8.1936105 0 Loop time of 5.57121 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19360993866 -8.19361045655 -8.19361045655 Force two-norm initial, final = 0.00272025 1.15891e-08 Force max component initial, final = 0.00241644 2.63394e-09 Final line search alpha, max atom move = 0.5 1.31697e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2862 | 5.2862 | 5.2862 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065747 | 0.065747 | 0.065747 | 0.0 | 1.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.01 Other | | 0.2184 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 65100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65100 -8.1934543 -8.1934543 0.29900361 -0.20538564 0.3066603 0.79573617 -8.1934543 0 65200 -8.1934547 -8.1934547 0.0039149572 -0.0032153803 0.010573439 0.0043868128 -8.1934547 0 65300 -8.1934547 -8.1934547 -0.00083220296 -0.0014993347 -0.00061366305 -0.00038361113 -8.1934547 0 65371 -8.1934547 -8.1934547 -6.0479954e-05 -5.4404221e-05 -7.4518959e-05 -5.2516681e-05 -8.1934547 0 Loop time of 4.26867 on 1 procs for 271 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 = -8.19345432572 -8.19345473059 -8.19345473059 Force two-norm initial, final = 0.00240395 2.86022e-07 Force max component initial, final = 0.00213708 2.00135e-07 Final line search alpha, max atom move = 1 2.00135e-07 Iterations, force evaluations = 271 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.131 | 4.131 | 4.131 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030026 | 0.030026 | 0.030026 | 0.0 | 0.70 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.01 Other | | 0.107 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 65371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65371 -8.1933193 -8.1933193 0.25948481 -0.17753478 0.26527423 0.69071498 -8.1933193 0 65400 -8.1933196 -8.1933196 -0.019423697 0.02206188 -0.049129104 -0.031203869 -8.1933196 0 65500 -8.1933196 -8.1933196 0.0022569336 -0.020161945 -0.0098843626 0.036817109 -8.1933196 0 65600 -8.1933196 -8.1933196 0.00065876611 -0.00051320733 0.0042127634 -0.0017232577 -8.1933196 0 65700 -8.1933196 -8.1933196 -0.0028655991 0.0013036743 -0.0025709323 -0.0073295395 -8.1933196 0 65800 -8.1933196 -8.1933196 -1.8177472e-05 8.741156e-05 -0.00017881331 3.6869338e-05 -8.1933196 0 65835 -8.1933196 -8.1933196 9.7977002e-06 8.2673333e-06 9.678701e-06 1.1447066e-05 -8.1933196 0 Loop time of 7.32431 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1933192787 -8.19331958383 -8.19331958383 Force two-norm initial, final = 0.00208538 4.68111e-08 Force max component initial, final = 0.00185505 3.07432e-08 Final line search alpha, max atom move = 1 3.07432e-08 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9575 | 6.9575 | 6.9575 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069795 | 0.069795 | 0.069795 | 0.0 | 0.95 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.2958 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 65835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65835 -8.1932049 -8.1932049 0.21981937 -0.14972357 0.22412731 0.58505437 -8.1932049 0 65900 -8.1932051 -8.1932051 -0.0026499988 0.020116498 0.015714775 -0.043781269 -8.1932051 0 66000 -8.1932051 -8.1932051 0.00042239361 -0.0069719189 0.0050532267 0.003185873 -8.1932051 0 66100 -8.1932051 -8.1932051 0.00097478325 0.0018415335 -0.0028864116 0.0039692278 -8.1932051 0 66200 -8.1932051 -8.1932051 -0.0016353959 -0.0026454707 -0.0023567672 9.6050046e-05 -8.1932051 0 66300 -8.1932051 -8.1932051 2.9731015e-06 2.6807313e-06 2.8970272e-06 3.3415459e-06 -8.1932051 0 66400 -8.1932051 -8.1932051 -1.15295e-06 -1.5017624e-06 -7.4122873e-07 -1.2158589e-06 -8.1932051 0 66499 -8.1932051 -8.1932051 1.3286822e-10 2.9146367e-10 4.7832447e-10 -3.7118347e-10 -8.1932051 0 Loop time of 10.4774 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 = -8.19320492468 -8.19320514355 -8.19320514355 Force two-norm initial, final = 0.00176544 2.88694e-12 Force max component initial, final = 0.00157129 1.28466e-12 Final line search alpha, max atom move = 1 1.28466e-12 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6393 | 9.6393 | 9.6393 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 1.28 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.017845 | 0.017845 | 0.017845 | 0.0 | 0.17 Other | | 0.6859 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 66499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66499 -8.1931114 -8.1931114 0.17984853 -0.12211929 0.18296147 0.47870342 -8.1931114 0 66500 -8.1931114 -8.1931114 -0.095614988 -0.17107324 -0.069924539 -0.045847187 -8.1931114 0 66600 -8.1931115 -8.1931115 -0.0020620645 0.0063456092 -0.0020512207 -0.010480582 -8.1931115 0 66700 -8.1931115 -8.1931115 -0.00021075554 -1.9605019e-05 -0.00026062267 -0.00035203893 -8.1931115 0 66800 -8.1931115 -8.1931115 -7.2672071e-05 -0.00014519926 -0.00012190942 4.9092464e-05 -8.1931115 0 66837 -8.1931115 -8.1931115 -9.9975282e-07 -4.9128033e-05 1.1159082e-05 3.4969692e-05 -8.1931115 0 Loop time of 5.36946 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19311136799 -8.19311151454 -8.19311151454 Force two-norm initial, final = 0.0014439 1.65113e-07 Force max component initial, final = 0.00128568 1.31947e-07 Final line search alpha, max atom move = 1 1.31947e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0781 | 5.0781 | 5.0781 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073559 | 0.073559 | 0.073559 | 0.0 | 1.37 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.02116 | 0.02116 | 0.02116 | 0.0 | 0.39 Other | | 0.1965 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 66837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66837 -8.1930387 -8.1930387 0.13971074 -0.094670566 0.1418849 0.37191789 -8.1930387 0 66900 -8.1930388 -8.1930388 -0.001571722 -0.0039330325 -0.00032476921 -0.00045736444 -8.1930388 0 67000 -8.1930388 -8.1930388 4.6848372e-05 -1.3970519e-05 0.00011619279 3.8322846e-05 -8.1930388 0 67100 -8.1930388 -8.1930388 -3.656421e-07 6.0441063e-06 -3.2702627e-06 -3.8707699e-06 -8.1930388 0 67200 -8.1930388 -8.1930388 2.5088785e-07 1.363192e-07 1.8231511e-07 4.3402923e-07 -8.1930388 0 67208 -8.1930388 -8.1930388 9.0576481e-09 1.9428306e-08 1.1757336e-08 -4.0126978e-09 -8.1930388 0 Loop time of 5.8662 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19303869212 -8.19303878059 -8.19303878059 Force two-norm initial, final = 0.00112144 8.23479e-11 Force max component initial, final = 0.000998884 5.21802e-11 Final line search alpha, max atom move = 1 5.21802e-11 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3009 | 5.3009 | 5.3009 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 2.45 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.01 Other | | 0.4204 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 67208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67208 -8.192987 -8.192987 0.099446701 -0.06721703 0.10084705 0.26471008 -8.192987 0 67300 -8.192987 -8.192987 -0.00018066427 -0.00074498048 -0.0017400319 0.0019430195 -8.192987 0 67399 -8.192987 -8.192987 0.00027697861 0.00040030159 8.8269621e-06 0.00042180728 -8.192987 0 Loop time of 3.0408 on 1 procs for 191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19298696069 -8.19298700554 -8.19298700554 Force two-norm initial, final = 0.000797955 1.58048e-06 Force max component initial, final = 0.000710953 1.13288e-06 Final line search alpha, max atom move = 1 1.13288e-06 Iterations, force evaluations = 191 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8736 | 2.8736 | 2.8736 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027346 | 0.027346 | 0.027346 | 0.0 | 0.90 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Other | | 0.1394 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 67399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67399 -8.1929562 -8.1929562 0.059376225 -0.039484617 0.059882071 0.15773122 -8.1929562 0 67400 -8.1929562 -8.1929562 -0.030835391 -0.056077057 -0.022632503 -0.013796612 -8.1929562 0 67500 -8.1929562 -8.1929562 -0.0012892734 -0.0022234519 -0.00020788993 -0.0014364783 -8.1929562 0 67600 -8.1929562 -8.1929562 6.2163274e-05 9.6368327e-05 2.831066e-05 6.1810834e-05 -8.1929562 0 67700 -8.1929562 -8.1929562 -8.9571958e-07 -1.261983e-06 -5.873801e-07 -8.3779563e-07 -8.1929562 0 67800 -8.1929562 -8.1929562 2.3159941e-09 1.6464409e-09 -5.1869912e-10 5.8202406e-09 -8.1929562 0 67900 -8.1929562 -8.1929562 -2.0001236e-09 1.2200986e-10 -1.4300829e-09 -4.6922978e-09 -8.1929562 0 67905 -8.1929562 -8.1929562 1.7035019e-09 5.7945379e-10 1.2162207e-09 3.3148313e-09 -8.1929562 0 Loop time of 7.9724 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19295621833 -8.1929562342 -8.1929562342 Force two-norm initial, final = 0.000474898 9.63997e-12 Force max component initial, final = 0.000423633 8.90294e-12 Final line search alpha, max atom move = 1 8.90294e-12 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.726 | 7.726 | 7.726 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099794 | 0.099794 | 0.099794 | 0.0 | 1.25 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.01 Other | | 0.1454 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 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 : 67905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67905 -8.1929465 -8.1929465 0.018714058 -0.012603824 0.018943674 0.049802324 -8.1929465 0 68000 -8.1929465 -8.1929465 -8.4241896e-05 -0.00043290997 -4.9638235e-05 0.00022982252 -8.1929465 0 68100 -8.1929465 -8.1929465 2.1137798e-06 2.202591e-06 -1.9917924e-05 2.4056672e-05 -8.1929465 0 68200 -8.1929465 -8.1929465 1.6985101e-08 -2.0464294e-08 2.0221082e-08 5.1198516e-08 -8.1929465 0 68232 -8.1929465 -8.1929465 -1.3547508e-07 -1.9097233e-07 -1.4298117e-07 -7.2471746e-08 -8.1929465 0 Loop time of 5.16641 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19294649131 -8.19294649293 -8.19294649293 Force two-norm initial, final = 0.000150135 6.71748e-10 Force max component initial, final = 0.000133759 5.12914e-10 Final line search alpha, max atom move = 1 5.12914e-10 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7338 | 4.7338 | 4.7338 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 2.13 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.3219 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 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 : 68232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68232 -8.1929578 -8.1929578 -0.021665124 0.014647258 -0.021950836 -0.057691793 -8.1929578 0 68300 -8.1929578 -8.1929578 -0.00020384951 -0.00012616263 -0.00016465785 -0.00032072805 -8.1929578 0 68391 -8.1929578 -8.1929578 4.504459e-06 2.648081e-06 1.171357e-06 9.6939389e-06 -8.1929578 0 Loop time of 2.50497 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1929577879 -8.19295779007 -8.19295779007 Force two-norm initial, final = 0.000173939 3.23487e-08 Force max component initial, final = 0.000154949 2.6036e-08 Final line search alpha, max atom move = 1 2.6036e-08 Iterations, force evaluations = 159 317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2854 | 2.2854 | 2.2854 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067082 | 0.067082 | 0.067082 | 0.0 | 2.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Other | | 0.1521 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 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 : 68391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68391 -8.1929901 -8.1929901 -0.061989796 0.041892795 -0.062817849 -0.16504433 -8.1929901 0 68400 -8.1929901 -8.1929901 0.00084549909 0.0028869828 0.0030734074 -0.0034238929 -8.1929901 0 68500 -8.1929901 -8.1929901 -0.001530885 0.0027921784 -0.0033199983 -0.0040648352 -8.1929901 0 68600 -8.1929901 -8.1929901 0.00038367643 0.00019827558 0.00021131636 0.00074143735 -8.1929901 0 68700 -8.1929901 -8.1929901 -0.00015521715 -0.00018372894 -9.1500942e-05 -0.00019042155 -8.1929901 0 68712 -8.1929901 -8.1929901 -1.5622237e-05 0.00014639148 -0.00013118812 -6.2070076e-05 -8.1929901 0 Loop time of 5.06601 on 1 procs for 321 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 = -8.19299009848 -8.19299011597 -8.19299011597 Force two-norm initial, final = 0.00049747 5.6939e-07 Force max component initial, final = 0.000443276 3.93177e-07 Final line search alpha, max atom move = 1 3.93177e-07 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6507 | 4.6507 | 4.6507 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072883 | 0.072883 | 0.072883 | 0.0 | 1.44 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.01 Other | | 0.3416 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 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 : 68712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68712 -8.1930434 -8.1930434 -0.10224573 0.069291895 -0.10380154 -0.27222753 -8.1930434 0 68800 -8.1930434 -8.1930434 0.00011039869 -5.666302e-06 0.00018994604 0.00014691634 -8.1930434 0 68900 -8.1930434 -8.1930434 5.5821498e-05 0.00014781064 4.4696895e-05 -2.5043042e-05 -8.1930434 0 69000 -8.1930434 -8.1930434 3.3370608e-08 -3.0065353e-08 8.0312235e-08 4.9864944e-08 -8.1930434 0 69066 -8.1930434 -8.1930434 -3.2482669e-10 -8.2988307e-09 1.278129e-08 -5.456939e-09 -8.1930434 0 Loop time of 5.57406 on 1 procs for 354 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 = -8.19304339536 -8.19304344293 -8.19304344293 Force two-norm initial, final = 0.000820791 5.03507e-11 Force max component initial, final = 0.000731146 3.43277e-11 Final line search alpha, max atom move = 0.5 1.71639e-11 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2671 | 5.2671 | 5.2671 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04981 | 0.04981 | 0.04981 | 0.0 | 0.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.01 Other | | 0.2562 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 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 : 69066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69066 -8.1931176 -8.1931176 -0.14232839 0.096435042 -0.14451389 -0.37890633 -8.1931176 0 69100 -8.1931177 -8.1931177 0.013095993 0.01249193 0.024150466 0.0026455824 -8.1931177 0 69200 -8.1931177 -8.1931177 -0.0068654941 -0.013903221 -0.00023885778 -0.0064544036 -8.1931177 0 69300 -8.1931177 -8.1931177 0.00055012162 -0.0037727501 0.0048569889 0.00056612606 -8.1931177 0 69400 -8.1931177 -8.1931177 0.0019850126 -0.0014633868 0.0058370583 0.0015813661 -8.1931177 0 69500 -8.1931177 -8.1931177 -1.1395807e-05 -4.7530286e-05 -2.7538718e-05 4.0881584e-05 -8.1931177 0 69568 -8.1931177 -8.1931177 -8.5038688e-06 8.8015861e-08 9.0898191e-06 -3.4689441e-05 -8.1931177 0 Loop time of 7.89505 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19311763267 -8.19311772479 -8.19311772479 Force two-norm initial, final = 0.00114247 9.64697e-08 Force max component initial, final = 0.00101766 9.31683e-08 Final line search alpha, max atom move = 1 9.31683e-08 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5672 | 7.5672 | 7.5672 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07115 | 0.07115 | 0.07115 | 0.0 | 0.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.2555 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 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 : 69568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69568 -8.1932127 -8.1932127 -0.18225214 0.1237801 -0.18534875 -0.48518775 -8.1932127 0 69600 -8.1932129 -8.1932129 -0.0037389345 -0.0049182414 -0.0028067331 -0.003491829 -8.1932129 0 69655 -8.1932129 -8.1932129 0.00023891498 1.244264e-06 0.00043820234 0.00027729834 -8.1932129 0 Loop time of 1.36873 on 1 procs for 87 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19321274516 -8.19321289621 -8.19321289621 Force two-norm initial, final = 0.00146338 2.36124e-06 Force max component initial, final = 0.0013031 1.1769e-06 Final line search alpha, max atom move = 1 1.1769e-06 Iterations, force evaluations = 87 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 1.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Other | | 0.009603 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 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 : 69655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69655 -8.1933286 -8.1933286 -0.22168792 0.15120134 -0.22576912 -0.59049597 -8.1933286 0 69700 -8.1933289 -8.1933289 0.0021756675 -0.013944212 0.015926959 0.0045442553 -8.1933289 0 69800 -8.1933289 -8.1933289 0.00014602121 8.8925912e-05 -2.7907019e-05 0.00037704473 -8.1933289 0 69900 -8.1933289 -8.1933289 -3.1709427e-05 -3.4362217e-06 -4.3823088e-05 -4.786897e-05 -8.1933289 0 70000 -8.1933289 -8.1933289 2.2663437e-05 4.475415e-05 2.5923497e-05 -2.6873354e-06 -8.1933289 0 70008 -8.1933289 -8.1933289 -9.9587728e-07 1.1696629e-07 -2.1867576e-06 -9.1784058e-07 -8.1933289 0 Loop time of 5.57127 on 1 procs for 353 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 = -8.19332864651 -8.19332887208 -8.19332887208 Force two-norm initial, final = 0.00178158 9.74457e-09 Force max component initial, final = 0.00158592 5.87302e-09 Final line search alpha, max atom move = 0.5 2.93651e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4006 | 5.4006 | 5.4006 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029053 | 0.029053 | 0.029053 | 0.0 | 0.52 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.01 Other | | 0.1408 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 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 : 70008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70008 -8.1934652 -8.1934652 -0.26133742 0.17872253 -0.26708003 -0.69565476 -8.1934652 0 70100 -8.1934655 -8.1934655 -7.5928666e-05 -0.00012461818 -4.6991724e-05 -5.6176096e-05 -8.1934655 0 70200 -8.1934655 -8.1934655 1.2585445e-05 2.1853166e-05 1.2813056e-05 3.0901127e-06 -8.1934655 0 70220 -8.1934655 -8.1934655 -1.1134853e-05 -9.7720078e-06 -3.3325663e-06 -2.0299985e-05 -8.1934655 0 Loop time of 3.34774 on 1 procs for 212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19346523474 -8.19346554585 -8.19346554585 Force two-norm initial, final = 0.00210016 6.30641e-08 Force max component initial, final = 0.00186833 5.45201e-08 Final line search alpha, max atom move = 1 5.45201e-08 Iterations, force evaluations = 212 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0013 | 3.0013 | 3.0013 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 3.16 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.62 Other | | 0.2197 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 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 : 70220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70220 -8.1936224 -8.1936224 -0.3004255 0.20635337 -0.30797032 -0.79965957 -8.1936224 0 70300 -8.1936228 -8.1936228 -0.0052980758 0.015333234 -0.031437575 0.00021011307 -8.1936228 0 70400 -8.1936228 -8.1936228 -0.0034163632 0.0064979942 -0.015811675 -0.00093540911 -8.1936228 0 70500 -8.1936228 -8.1936228 0.00090985757 0.0016973522 9.6450097e-05 0.0009357704 -8.1936228 0 70507 -8.1936228 -8.1936228 0.00067553276 -0.00050003942 0.0012768464 0.0012497914 -8.1936228 0 Loop time of 4.53272 on 1 procs for 287 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19362237717 -8.19362278857 -8.19362278857 Force two-norm initial, final = 0.00241559 5.18654e-06 Force max component initial, final = 0.00214764 3.42917e-06 Final line search alpha, max atom move = 1 3.42917e-06 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2692 | 4.2692 | 4.2692 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030932 | 0.030932 | 0.030932 | 0.0 | 0.68 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.01 Other | | 0.2319 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 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 : 70507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70507 -8.1937999 -8.1937999 -0.33843562 0.23364735 -0.3476078 -0.90134642 -8.1937999 0 70600 -8.1938004 -8.1938004 0.0003982113 0.00076829712 -3.1010359e-05 0.00045734715 -8.1938004 0 70700 -8.1938004 -8.1938004 2.3766783e-05 -1.2316879e-05 5.980674e-05 2.3810488e-05 -8.1938004 0 70722 -8.1938004 -8.1938004 3.5093672e-05 1.4171531e-06 6.8867305e-05 3.4996557e-05 -8.1938004 0 Loop time of 3.41621 on 1 procs for 215 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 = -8.19379992345 -8.19380044706 -8.19380044706 Force two-norm initial, final = 0.00272396 2.07882e-07 Force max component initial, final = 0.00242071 1.84952e-07 Final line search alpha, max atom move = 1 1.84952e-07 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1882 | 3.1882 | 3.1882 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 3.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Other | | 0.1219 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 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 : 70722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70722 -8.1939977 -8.1939977 -0.37732871 0.2620941 -0.38975845 -1.0043218 -8.1939977 0 70800 -8.1939983 -8.1939983 -0.0025005272 -0.0050889478 -0.0067889663 0.0043763324 -8.1939983 0 70875 -8.1939983 -8.1939983 -6.4288436e-05 0.00030575123 -0.00063573755 0.00013712101 -8.1939983 0 Loop time of 2.42502 on 1 procs for 153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19399769145 -8.19399834173 -8.19399834173 Force two-norm initial, final = 0.0030384 1.96736e-06 Force max component initial, final = 0.00269722 1.70732e-06 Final line search alpha, max atom move = 1 1.70732e-06 Iterations, force evaluations = 153 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.325 | 2.325 | 2.325 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Other | | 0.07783 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 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 : 70875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70875 -8.1942155 -8.1942155 -0.41517941 0.29052957 -0.43143671 -1.1046311 -8.1942155 0 70900 -8.1942162 -8.1942162 -0.015219004 -0.012056623 -0.015648624 -0.017951764 -8.1942162 0 71000 -8.1942163 -8.1942163 -0.031211375 -0.041407459 -0.053562652 0.0013359849 -8.1942163 0 71100 -8.1942163 -8.1942163 -0.0031570316 -0.0041819161 -0.0037353369 -0.0015538419 -8.1942163 0 71200 -8.1942163 -8.1942163 -0.00057327741 -0.00066249079 -0.00051655391 -0.00054078753 -8.1942163 0 71300 -8.1942163 -8.1942163 -2.4851454e-05 -1.0009189e-05 -5.0701329e-05 -1.3843842e-05 -8.1942163 0 71400 -8.1942163 -8.1942163 -1.8955575e-07 -4.2221883e-07 -8.330654e-08 -6.314189e-08 -8.1942163 0 71500 -8.1942163 -8.1942163 -8.6441086e-09 -3.8433555e-08 4.6246867e-09 7.8765422e-09 -8.1942163 0 71582 -8.1942163 -8.1942163 2.1393656e-10 4.096522e-11 -4.1560881e-11 6.4240535e-10 -8.1942163 0 Loop time of 11.1534 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19421547581 -8.19421626457 -8.19421626457 Force two-norm initial, final = 0.0033459 2.41839e-12 Force max component initial, final = 0.00296657 1.72523e-12 Final line search alpha, max atom move = 1 1.72523e-12 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.215 | 10.215 | 10.215 | 0.0 | 91.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31132 | 0.31132 | 0.31132 | 0.0 | 2.79 Output | 0.02058 | 0.02058 | 0.02058 | 0.0 | 0.18 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.01 Other | | 0.6051 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 71582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71582 -8.194453 -8.194453 -0.45230369 0.31856593 -0.47180991 -1.2036671 -8.194453 0 71600 -8.1944539 -8.1944539 0.024205468 0.050787401 0.081775085 -0.05994608 -8.1944539 0 71700 -8.194454 -8.194454 -6.3761154e-05 0.00031464228 -0.0003402506 -0.00016567515 -8.194454 0 71800 -8.194454 -8.194454 -7.9985577e-06 -2.5996281e-05 -5.2026353e-05 5.402696e-05 -8.194454 0 71900 -8.194454 -8.194454 -4.5079031e-06 -1.4136977e-05 3.2425169e-07 2.8901578e-07 -8.194454 0 71908 -8.194454 -8.194454 -2.434574e-06 -1.3642177e-05 4.4284401e-06 1.9100144e-06 -8.194454 0 Loop time of 5.16287 on 1 procs for 326 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19445304029 -8.19445397636 -8.19445397636 Force two-norm initial, final = 0.00364865 3.94164e-08 Force max component initial, final = 0.00323248 3.66356e-08 Final line search alpha, max atom move = 1 3.66356e-08 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8437 | 4.8437 | 4.8437 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032451 | 0.032451 | 0.032451 | 0.0 | 0.63 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.01 Other | | 0.2859 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 71908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71908 -8.1947101 -8.1947101 -0.48885582 0.34712291 -0.51283999 -1.3008504 -8.1947101 0 72000 -8.1947112 -8.1947112 -0.040629204 0.041671943 -0.063324525 -0.10023503 -8.1947112 0 72100 -8.1947112 -8.1947112 0.00059417947 0.00068930759 -0.00048103862 0.0015742695 -8.1947112 0 72170 -8.1947112 -8.1947112 -0.00031445793 0.0002728386 -0.0005149762 -0.0007012362 -8.1947112 0 Loop time of 4.1179 on 1 procs for 262 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 = -8.19471010917 -8.19471120383 -8.19471120383 Force two-norm initial, final = 0.0039478 2.50495e-06 Force max component initial, final = 0.00349341 1.88316e-06 Final line search alpha, max atom move = 1 1.88316e-06 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8008 | 3.8008 | 3.8008 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050383 | 0.050383 | 0.050383 | 0.0 | 1.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.01 Other | | 0.2661 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 72170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72170 -8.1949864 -8.1949864 -0.5250024 0.37623015 -0.55441343 -1.3968239 -8.1949864 0 72200 -8.1949875 -8.1949875 0.14824659 0.13232976 0.1422454 0.17016461 -8.1949875 0 72300 -8.1949876 -8.1949876 0.0014103306 -0.014484131 -0.012922952 0.031638075 -8.1949876 0 72400 -8.1949876 -8.1949876 -0.0047588509 -0.0053742822 -0.0050510708 -0.0038511997 -8.1949876 0 72500 -8.1949876 -8.1949876 -0.00030765241 0.0002669687 7.9103379e-05 -0.0012690293 -8.1949876 0 72600 -8.1949876 -8.1949876 6.2426072e-06 -2.4556714e-05 5.3754223e-06 3.7909113e-05 -8.1949876 0 72700 -8.1949876 -8.1949876 3.2630262e-06 -2.1159818e-06 -1.642864e-05 2.8333701e-05 -8.1949876 0 72722 -8.1949876 -8.1949876 1.0569855e-05 -2.3416373e-05 1.2255192e-05 4.2870746e-05 -8.1949876 0 Loop time of 8.68943 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19498637248 -8.1949876364 -8.1949876364 Force two-norm initial, final = 0.00424472 1.4302e-07 Force max component initial, final = 0.00375107 1.15127e-07 Final line search alpha, max atom move = 1 1.15127e-07 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9776 | 7.9776 | 7.9776 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26496 | 0.26496 | 0.26496 | 0.0 | 3.05 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.25 Other | | 0.425 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 72722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72722 -8.1952815 -8.1952815 -0.55972248 0.40503267 -0.59496054 -1.4892396 -8.1952815 0 72800 -8.1952829 -8.1952829 -0.0073654345 -0.013602453 -0.0084951673 1.3170088e-06 -8.1952829 0 72900 -8.1952829 -8.1952829 0.00016213275 0.0026823932 0.0028719235 -0.0050679184 -8.1952829 0 73000 -8.1952829 -8.1952829 0.00032429127 0.00019127606 0.00039275774 0.00038884 -8.1952829 0 73092 -8.1952829 -8.1952829 3.0475733e-07 -1.792946e-06 -1.7104479e-05 1.9811697e-05 -8.1952829 0 Loop time of 5.82176 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19528148395 -8.19528292254 -8.19528292254 Force two-norm initial, final = 0.00453185 1.34144e-07 Force max component initial, final = 0.00399916 5.32019e-08 Final line search alpha, max atom move = 0.5 2.6601e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3329 | 5.3329 | 5.3329 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1484 | 0.1484 | 0.1484 | 0.0 | 2.55 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.01 Other | | 0.3396 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 73092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73092 -8.195595 -8.195595 -0.5938919 0.43444652 -0.63606316 -1.5800591 -8.195595 0 73100 -8.1955962 -8.1955962 0.021762646 0.35331773 -0.018557701 -0.2694721 -8.1955962 0 73200 -8.1955967 -8.1955967 -0.0020582378 -0.0012502932 -0.0017860593 -0.0031383609 -8.1955967 0 73300 -8.1955967 -8.1955967 -0.00018822213 -0.00013829435 7.6918857e-05 -0.00050329088 -8.1955967 0 73400 -8.1955967 -8.1955967 -4.9782443e-05 -6.1987855e-05 -3.6827987e-05 -5.0531487e-05 -8.1955967 0 73452 -8.1955967 -8.1955967 -1.124075e-06 3.2982112e-06 -3.3535888e-06 -3.3168473e-06 -8.1955967 0 Loop time of 5.68351 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19559504377 -8.19559666581 -8.19559666581 Force two-norm initial, final = 0.00481588 1.63048e-08 Force max component initial, final = 0.00424294 9.00523e-09 Final line search alpha, max atom move = 1 9.00523e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3349 | 5.3349 | 5.3349 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054149 | 0.054149 | 0.054149 | 0.0 | 0.95 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.01 Other | | 0.2936 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 73452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73452 -8.1959266 -8.1959266 -0.62707513 0.46416232 -0.67711155 -1.6682762 -8.1959266 0 73500 -8.1959284 -8.1959284 -0.053703971 -0.016123945 -0.071049956 -0.073938012 -8.1959284 0 73600 -8.1959284 -8.1959284 0.0015422794 -0.00049652068 0.0027076748 0.0024156842 -8.1959284 0 73694 -8.1959284 -8.1959284 1.9713525e-05 0.00040029464 -0.00015852 -0.00018263407 -8.1959284 0 Loop time of 3.8449 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19592660998 -8.19592842053 -8.19592842053 Force two-norm initial, final = 0.00509365 1.28902e-06 Force max component initial, final = 0.00447972 1.07485e-06 Final line search alpha, max atom move = 1 1.07485e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.649 | 3.649 | 3.649 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070043 | 0.070043 | 0.070043 | 0.0 | 1.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.01 Other | | 0.1253 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 73694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73694 -8.1962757 -8.1962757 -0.65915516 0.49460979 -0.71829843 -1.7537769 -8.1962757 0 73700 -8.1962771 -8.1962771 -0.10760293 -0.15140642 -0.10178655 -0.06961583 -8.1962771 0 73800 -8.1962777 -8.1962777 -0.002942458 -0.0053363918 -0.0040616099 0.0005706278 -8.1962777 0 73900 -8.1962777 -8.1962777 -1.8311687e-06 8.1641587e-06 -2.3655892e-05 9.998227e-06 -8.1962777 0 74000 -8.1962777 -8.1962777 3.8535178e-05 1.6930767e-05 5.9261058e-05 3.9413708e-05 -8.1962777 0 74049 -8.1962777 -8.1962777 -1.6877724e-09 -3.4991497e-08 6.8739123e-09 2.3054267e-08 -8.1962777 0 Loop time of 5.62792 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19627568434 -8.19627768704 -8.19627768704 Force two-norm initial, final = 0.00536534 4.90101e-09 Force max component initial, final = 0.00470919 1.40662e-09 Final line search alpha, max atom move = 0.5 7.03308e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.357 | 5.357 | 5.357 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.60 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.041568 | 0.041568 | 0.041568 | 0.0 | 0.74 Other | | 0.1956 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 74049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74049 -8.1966417 -8.1966417 -0.69007797 0.52461622 -0.75911108 -1.8357391 -8.1966417 0 74100 -8.1966438 -8.1966438 -0.12076503 -0.10820329 -0.08533976 -0.16875205 -8.1966438 0 74200 -8.1966439 -8.1966439 7.546339e-05 0.00023750831 0.00020030985 -0.00021142799 -8.1966439 0 74250 -8.1966439 -8.1966439 -0.00026201456 -0.00050860553 -0.00015259377 -0.00012484438 -8.1966439 0 Loop time of 3.16164 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19664170694 -8.19664390651 -8.19664390651 Force two-norm initial, final = 0.0056278 1.46776e-06 Force max component initial, final = 0.00492914 1.3656e-06 Final line search alpha, max atom move = 1 1.3656e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4618 | 2.4618 | 2.4618 | 0.0 | 77.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24398 | 0.24398 | 0.24398 | 0.0 | 7.72 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.01 Other | | 0.4554 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 74250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74250 -8.197024 -8.197024 -0.72502031 0.54772971 -0.80015141 -1.9226392 -8.197024 0 74300 -8.1970263 -8.1970263 0.035177444 -0.0023093603 0.015619951 0.092221742 -8.1970263 0 74400 -8.1970264 -8.1970264 0.01606178 0.017921613 0.0014592802 0.028804446 -8.1970264 0 74500 -8.1970264 -8.1970264 -0.00010583906 -0.00010886132 -0.00077789422 0.00056923835 -8.1970264 0 74600 -8.1970264 -8.1970264 -0.00014216073 -0.00011959421 -0.00025270711 -5.4180867e-05 -8.1970264 0 74605 -8.1970264 -8.1970264 -4.4910917e-07 5.2563059e-07 -8.9416144e-07 -9.7879667e-07 -8.1970264 0 Loop time of 5.60039 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19702403262 -8.19702643852 -8.19702643852 Force two-norm initial, final = 0.00589735 1.852e-07 Force max component initial, final = 0.00516233 2.95288e-08 Final line search alpha, max atom move = 0.5 1.47644e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.457 | 5.457 | 5.457 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045839 | 0.045839 | 0.045839 | 0.0 | 0.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.01 Other | | 0.09669 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 74605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74605 -8.1974219 -8.1974219 -0.75473763 0.57680817 -0.84078779 -2.0002333 -8.1974219 0 74700 -8.1974245 -8.1974245 0.08569449 0.17694834 0.14855902 -0.068423895 -8.1974245 0 74800 -8.1974245 -8.1974245 -0.0023745614 -0.0024794555 -0.0069819946 0.0023377659 -8.1974245 0 74900 -8.1974245 -8.1974245 1.0797964e-05 0.00024024216 0.0002208351 -0.00042868336 -8.1974245 0 75000 -8.1974245 -8.1974245 1.8224536e-05 -3.8279394e-05 0.00016490538 -7.1952373e-05 -8.1974245 0 75008 -8.1974245 -8.1974245 -3.3931575e-06 -4.9745599e-05 -3.7300325e-05 7.6866451e-05 -8.1974245 0 Loop time of 6.36466 on 1 procs for 403 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19742193256 -8.19742453882 -8.19742453882 Force two-norm initial, final = 0.00614808 2.74111e-07 Force max component initial, final = 0.00537051 2.06383e-07 Final line search alpha, max atom move = 1 2.06383e-07 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1812 | 6.1812 | 6.1812 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.33 Other | | 0.1471 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 75008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75008 -8.1978346 -8.1978346 -0.78128355 0.60835448 -0.88146399 -2.0707412 -8.1978346 0 75100 -8.1978373 -8.1978373 0.015291178 0.022036081 0.064360553 -0.040523101 -8.1978373 0 75200 -8.1978374 -8.1978374 -0.013073356 -0.028917642 -0.01994418 0.0096417548 -8.1978374 0 75300 -8.1978374 -8.1978374 0.0023374112 0.0025490201 0.0031582391 0.0013049744 -8.1978374 0 75382 -8.1978374 -8.1978374 0.00025526244 -0.00071252408 0.00046154162 0.0010167698 -8.1978374 0 Loop time of 5.88883 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19783463503 -8.19783743439 -8.19783743439 Force two-norm initial, final = 0.0063835 3.59475e-06 Force max component initial, final = 0.00555965 2.7299e-06 Final line search alpha, max atom move = 1 2.7299e-06 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4813 | 5.4813 | 5.4813 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18522 | 0.18522 | 0.18522 | 0.0 | 3.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.01 Other | | 0.2214 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 75382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75382 -8.1982613 -8.1982613 -0.80582789 0.63972169 -0.92139836 -2.135807 -8.1982613 0 75400 -8.1982638 -8.1982638 0.26296511 0.23821775 -0.041910289 0.59258786 -8.1982638 0 75500 -8.1982642 -8.1982642 -0.0095232235 0.076680988 -0.022614412 -0.082636246 -8.1982642 0 75600 -8.1982643 -8.1982643 -0.0024104337 -0.0055041468 -0.01012423 0.0083970756 -8.1982643 0 75700 -8.1982643 -8.1982643 0.0014124211 0.0021726558 0.0016930213 0.00037158622 -8.1982643 0 75760 -8.1982643 -8.1982643 2.1144008e-05 0.00010041522 0.00015228322 -0.00018926642 -8.1982643 0 Loop time of 5.96074 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19826128428 -8.19826427188 -8.19826427188 Force two-norm initial, final = 0.00660505 8.72253e-07 Force max component initial, final = 0.00573417 5.08142e-07 Final line search alpha, max atom move = 1 5.08142e-07 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7266 | 5.7266 | 5.7266 | 0.0 | 96.07 Neigh | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.02 Comm | 0.075222 | 0.075222 | 0.075222 | 0.0 | 1.26 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.01 Other | | 0.1568 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 75760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75760 -8.1987009 -8.1987009 -0.82896373 0.6730157 -0.9618841 -2.1980228 -8.1987009 0 75800 -8.1987038 -8.1987038 0.057506895 -0.020648512 0.048962141 0.14420706 -8.1987038 0 75900 -8.1987041 -8.1987041 -0.00054221771 0.005343057 0.026914122 -0.033883832 -8.1987041 0 76000 -8.1987041 -8.1987041 -0.0042997072 -0.010348622 -0.0034960733 0.00094557409 -8.1987041 0 76100 -8.1987041 -8.1987041 0.0018706039 0.001462702 0.0020478324 0.0021012775 -8.1987041 0 76200 -8.1987041 -8.1987041 0.00010708925 9.4524539e-05 0.00011722823 0.00010951497 -8.1987041 0 76300 -8.1987041 -8.1987041 -9.0091726e-08 -1.6141848e-07 2.7854208e-06 -2.8942775e-06 -8.1987041 0 76369 -8.1987041 -8.1987041 -3.7886945e-08 -1.7443444e-08 -4.3672627e-08 -5.2544764e-08 -8.1987041 0 Loop time of 9.66286 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19870094037 -8.19870410712 -8.19870410712 Force two-norm initial, final = 0.00682146 2.25038e-10 Force max component initial, final = 0.00590101 1.41067e-10 Final line search alpha, max atom move = 1 1.41067e-10 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1531 | 9.1531 | 9.1531 | 0.0 | 94.72 Neigh | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.22 Comm | 0.20206 | 0.20206 | 0.20206 | 0.0 | 2.09 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.01 Other | | 0.2846 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 76369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76369 -8.1991526 -8.1991526 -0.84980267 0.70585333 -1.0018848 -2.2533765 -8.1991526 0 76400 -8.1991555 -8.1991555 -0.31881915 -0.12836841 -0.22817129 -0.59991774 -8.1991555 0 76500 -8.1991558 -8.1991558 -0.033593325 -0.15894803 -0.04068608 0.098854138 -8.1991558 0 76600 -8.1991559 -8.1991559 0.013392859 0.0089688984 0.011085897 0.020123783 -8.1991559 0 76700 -8.1991559 -8.1991559 0.00024486496 0.0015581016 0.00033082893 -0.0011543356 -8.1991559 0 76800 -8.1991559 -8.1991559 -0.00059538499 -0.00056148705 -0.00066922426 -0.00055544365 -8.1991559 0 76900 -8.1991559 -8.1991559 -1.5062567e-06 3.1453098e-05 2.798746e-05 -6.3959328e-05 -8.1991559 0 77000 -8.1991559 -8.1991559 9.332414e-06 9.5413883e-06 1.0681029e-05 7.7748247e-06 -8.1991559 0 77027 -8.1991559 -8.1991559 1.9382306e-05 1.3437067e-05 1.390421e-05 3.0805642e-05 -8.1991559 0 Loop time of 10.3721 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 = -8.19915255984 -8.19915589767 -8.19915589767 Force two-norm initial, final = 0.00702096 9.88119e-08 Force max component initial, final = 0.00604942 8.27014e-08 Final line search alpha, max atom move = 1 8.27014e-08 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7892 | 9.7892 | 9.7892 | 0.0 | 94.38 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.01 Comm | 0.18375 | 0.18375 | 0.18375 | 0.0 | 1.77 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.01 Other | | 0.3964 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 77027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77027 -8.199615 -8.199615 -0.86833289 0.7392756 -1.0413266 -2.3029477 -8.199615 0 77100 -8.1996183 -8.1996183 0.023921268 -0.076503161 0.024641669 0.12362529 -8.1996183 0 77200 -8.1996185 -8.1996185 0.098521364 0.11948714 0.10137094 0.074706008 -8.1996185 0 77300 -8.1996185 -8.1996185 0.00064233866 0.0058497113 0.001345276 -0.0052679713 -8.1996185 0 77400 -8.1996185 -8.1996185 -0.00012440602 -5.2401228e-05 0.00016830964 -0.00048912646 -8.1996185 0 77500 -8.1996185 -8.1996185 1.4616743e-06 -1.702089e-05 -1.1453645e-05 3.2859557e-05 -8.1996185 0 77600 -8.1996185 -8.1996185 3.1353071e-09 7.789775e-09 5.2242333e-09 -3.608087e-09 -8.1996185 0 77653 -8.1996185 -8.1996185 1.566342e-10 1.8346524e-10 2.2804092e-10 5.8396436e-11 -8.1996185 0 Loop time of 9.86174 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19961499988 -8.19961849517 -8.19961849517 Force two-norm initial, final = 0.00720663 1.26711e-12 Force max component initial, final = 0.00618228 6.12163e-13 Final line search alpha, max atom move = 1 6.12163e-13 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1206 | 9.1206 | 9.1206 | 0.0 | 92.49 Neigh | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.18 Comm | 0.19876 | 0.19876 | 0.19876 | 0.0 | 2.02 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.22 Other | | 0.5029 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 77653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77653 -8.200087 -8.200087 -0.88755849 0.77282433 -1.0844222 -2.3510776 -8.200087 0 77700 -8.2000903 -8.2000903 -0.026604493 -0.05446769 -0.11443809 0.089092302 -8.2000903 0 77800 -8.2000906 -8.2000906 0.066725482 -0.03754154 0.04290176 0.19481623 -8.2000906 0 77900 -8.2000907 -8.2000907 0.0069097388 0.0056703774 0.0063958699 0.0086629692 -8.2000907 0 78000 -8.2000907 -8.2000907 0.00072050008 0.00092149618 0.00068290446 0.00055709961 -8.2000907 0 78011 -8.2000907 -8.2000907 8.5339643e-07 2.173795e-05 3.1135339e-05 -5.0313099e-05 -8.2000907 0 Loop time of 5.70093 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20008700515 -8.20009065354 -8.20009065354 Force two-norm initial, final = 0.00739281 5.26415e-07 Force max component initial, final = 0.00631127 1.35062e-07 Final line search alpha, max atom move = 0.5 6.75312e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4082 | 5.4082 | 5.4082 | 0.0 | 94.87 Neigh | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.02 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 1.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.1833 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 78011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78011 -8.2005672 -8.2005672 -0.90161419 0.80719662 -1.1236952 -2.388344 -8.2005672 0 78100 -8.2005709 -8.2005709 0.059836049 0.075387345 0.072551566 0.031569236 -8.2005709 0 78200 -8.200571 -8.200571 0.058975981 0.089183402 0.11278599 -0.025041451 -8.200571 0 78300 -8.200571 -8.200571 0.00074613365 0.00270134 0.0011473109 -0.00161025 -8.200571 0 78400 -8.200571 -8.200571 -1.1806072e-06 1.9956575e-05 -2.6836927e-05 3.3385303e-06 -8.200571 0 78411 -8.200571 -8.200571 -1.0927593e-06 1.6720354e-05 -2.2718263e-05 2.719631e-06 -8.200571 0 Loop time of 6.27429 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20056724216 -8.2005710128 -8.2005710128 Force two-norm initial, final = 0.00755036 3.74104e-07 Force max component initial, final = 0.00641108 6.8045e-08 Final line search alpha, max atom move = 0.5 3.40225e-08 Iterations, force evaluations = 400 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9233 | 5.9233 | 5.9233 | 0.0 | 94.41 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.02 Comm | 0.076148 | 0.076148 | 0.076148 | 0.0 | 1.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.01 Other | | 0.2727 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 78411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78411 -8.2010542 -8.2010542 -0.91208761 0.84208349 -1.1615089 -2.4168374 -8.2010542 0 78500 -8.2010579 -8.2010579 0.070933772 0.071055077 0.081576649 0.06016959 -8.2010579 0 78600 -8.201058 -8.201058 0.10267654 0.12939759 0.12665806 0.051973972 -8.201058 0 78700 -8.2010581 -8.2010581 0.0019339996 0.0028322248 0.002409854 0.00055991989 -8.2010581 0 78800 -8.2010581 -8.2010581 -5.297384e-05 0.00015745654 -0.00036547358 4.909552e-05 -8.2010581 0 78878 -8.2010581 -8.2010581 -3.3561126e-06 -4.9890829e-06 -5.2839151e-07 -4.5508633e-06 -8.2010581 0 Loop time of 7.4076 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20105418592 -8.20105805955 -8.20105805955 Force two-norm initial, final = 0.00768664 2.91963e-08 Force max component initial, final = 0.00648733 1.3391e-08 Final line search alpha, max atom move = 0.5 6.69551e-09 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7964 | 6.7964 | 6.7964 | 0.0 | 91.75 Neigh | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.29 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 2.16 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.01 Other | | 0.4282 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 78878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78878 -8.2015462 -8.2015462 -0.91940375 0.87741563 -1.1984653 -2.4371616 -8.2015462 0 78900 -8.2015495 -8.2015495 0.20384945 0.20764949 0.11420427 0.28969458 -8.2015495 0 79000 -8.20155 -8.20155 0.060451914 0.010403625 0.048173681 0.12277844 -8.20155 0 79100 -8.2015501 -8.2015501 0.039669532 0.030956884 0.01146569 0.076586021 -8.2015501 0 79200 -8.2015501 -8.2015501 0.00074737769 -8.2016796e-05 0.00043608301 0.0018880668 -8.2015501 0 79245 -8.2015501 -8.2015501 -1.2575064e-06 1.1603853e-05 -1.9946255e-05 4.5698825e-06 -8.2015501 0 Loop time of 5.82448 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20154618833 -8.20155014235 -8.20155014235 Force two-norm initial, final = 0.00780385 5.73048e-07 Force max component initial, final = 0.00654165 9.27233e-08 Final line search alpha, max atom move = 0.5 4.63616e-08 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.395 | 5.395 | 5.395 | 0.0 | 92.63 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.02 Comm | 0.075056 | 0.075056 | 0.075056 | 0.0 | 1.29 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.01 Other | | 0.3524 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 79245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79245 -8.2020415 -8.2020415 -0.92331753 0.91324515 -1.2345774 -2.4486204 -8.2020415 0 79300 -8.2020451 -8.2020451 0.047823409 -0.01848873 0.018361962 0.143597 -8.2020451 0 79400 -8.2020454 -8.2020454 0.017282836 -0.0021427403 -0.028856269 0.082847516 -8.2020454 0 79500 -8.2020455 -8.2020455 0.0040073731 -0.0081548818 0.0015001575 0.018676844 -8.2020455 0 79600 -8.2020455 -8.2020455 0.0002984461 0.00029836204 0.00029015014 0.00030682611 -8.2020455 0 79660 -8.2020455 -8.2020455 -0.00022572592 -0.00038293361 -0.000370428 7.6183843e-05 -8.2020455 0 Loop time of 6.57922 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20204146278 -8.20204546455 -8.20204546455 Force two-norm initial, final = 0.00790075 1.49723e-06 Force max component initial, final = 0.00657217 1.02774e-06 Final line search alpha, max atom move = 1 1.02774e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1064 | 6.1064 | 6.1064 | 0.0 | 92.81 Neigh | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.33 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 1.72 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.3369 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 79660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79660 -8.2025381 -8.2025381 -0.92667331 0.94829717 -1.2767203 -2.4515968 -8.2025381 0 79700 -8.2025416 -8.2025416 0.013711827 -0.090972281 -0.015674485 0.14778225 -8.2025416 0 79800 -8.202542 -8.202542 0.0085381791 -0.0047242351 -0.034390393 0.064729165 -8.202542 0 79900 -8.2025421 -8.2025421 0.0019325285 -0.010816304 0.00025880932 0.01635508 -8.2025421 0 80000 -8.2025421 -8.2025421 0.00027896572 -0.00026649773 -0.0015124845 0.0026158794 -8.2025421 0 80042 -8.2025421 -8.2025421 -1.9253084e-06 1.9219224e-05 -1.0154315e-05 -1.4840834e-05 -8.2025421 0 Loop time of 6.04002 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20253805618 -8.20254208632 -8.20254208632 Force two-norm initial, final = 0.00798541 4.45944e-07 Force max component initial, final = 0.00657992 6.25449e-08 Final line search alpha, max atom move = 0.5 3.12724e-08 Iterations, force evaluations = 382 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.647 | 5.647 | 5.647 | 0.0 | 93.49 Neigh | 0.021549 | 0.021549 | 0.021549 | 0.0 | 0.36 Comm | 0.071091 | 0.071091 | 0.071091 | 0.0 | 1.18 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.01 Other | | 0.2994 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 80042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80042 -8.2030339 -8.2030339 -0.92596836 0.98451826 -1.3177686 -2.4446547 -8.2030339 0 80100 -8.2030376 -8.2030376 -0.066349226 -0.16024495 -0.10422132 0.065418599 -8.2030376 0 80200 -8.2030379 -8.2030379 -0.0022177784 -0.024193552 -0.027122808 0.044663025 -8.2030379 0 80300 -8.2030379 -8.2030379 0.0026973524 -0.003478782 -0.0033146817 0.014885521 -8.2030379 0 80400 -8.2030379 -8.2030379 -1.4905982e-05 0.00060558175 -0.00058850021 -6.1799482e-05 -8.2030379 0 80494 -8.2030379 -8.2030379 -0.00015133712 -0.00019864986 -6.0637943e-05 -0.00019472357 -8.2030379 0 Loop time of 7.16216 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20303392262 -8.20303794211 -8.20303794211 Force two-norm initial, final = 0.0080487 7.80172e-07 Force max component initial, final = 0.00656105 5.33109e-07 Final line search alpha, max atom move = 1 5.33109e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7535 | 6.7535 | 6.7535 | 0.0 | 94.29 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.30 Comm | 0.13518 | 0.13518 | 0.13518 | 0.0 | 1.89 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.01 Other | | 0.2508 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 80494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80494 -8.2035268 -8.2035268 -0.9181788 1.0213442 -1.3503687 -2.4255118 -8.2035268 0 80500 -8.2035295 -8.2035295 -0.160939 -0.2088751 -0.2189076 -0.05503431 -8.2035295 0 80600 -8.2035306 -8.2035306 -0.0087734534 -0.05593776 -0.13690031 0.16651771 -8.2035306 0 80700 -8.2035308 -8.2035308 0.0088090224 -0.013585272 -0.0082441116 0.048256451 -8.2035308 0 80800 -8.2035308 -8.2035308 0.0024740473 0.001226719 0.0021999119 0.0039955111 -8.2035308 0 80900 -8.2035308 -8.2035308 6.3185289e-06 2.9229582e-05 1.2201018e-05 -2.2475013e-05 -8.2035308 0 80906 -8.2035308 -8.2035308 1.5271442e-05 1.0193967e-05 1.1146357e-05 2.4474003e-05 -8.2035308 0 Loop time of 6.51935 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20352678935 -8.20353076552 -8.20353076552 Force two-norm initial, final = 0.00807686 8.94529e-08 Force max component initial, final = 0.00650944 6.56824e-08 Final line search alpha, max atom move = 1 6.56824e-08 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1655 | 6.1655 | 6.1655 | 0.0 | 94.57 Neigh | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.33 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 1.74 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.01 Other | | 0.218 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 80906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80906 -8.2040142 -8.2040142 -0.90556566 1.0588988 -1.3813433 -2.3942525 -8.2040142 0 81000 -8.204018 -8.204018 0.0026895599 -0.10959284 -0.019775648 0.13743717 -8.204018 0 81100 -8.2040181 -8.2040181 0.036684338 0.056895522 0.056862158 -0.003704665 -8.2040181 0 81200 -8.2040181 -8.2040181 -0.0023037938 -0.0015866586 -0.0020085495 -0.0033161733 -8.2040181 0 81300 -8.2040181 -8.2040181 0.00014178832 0.00025215363 1.6895485e-05 0.00015631583 -8.2040181 0 81400 -8.2040181 -8.2040181 1.468895e-05 1.7082496e-05 1.4651622e-05 1.2332732e-05 -8.2040181 0 81500 -8.2040181 -8.2040181 -4.3694914e-10 3.7024313e-10 2.5706833e-09 -4.2517738e-09 -8.2040181 0 81508 -8.2040181 -8.2040181 1.0848003e-08 1.5234738e-08 4.1105641e-11 1.7268164e-08 -8.2040181 0 Loop time of 9.50879 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20401422607 -8.2040181177 -8.2040181177 Force two-norm initial, final = 0.00807885 6.18881e-11 Force max component initial, final = 0.00642531 4.6342e-11 Final line search alpha, max atom move = 1 4.6342e-11 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0589 | 9.0589 | 9.0589 | 0.0 | 95.27 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.01 Comm | 0.16013 | 0.16013 | 0.16013 | 0.0 | 1.68 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.01 Other | | 0.2871 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 81508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81508 -8.2044936 -8.2044936 -0.88832715 1.0964557 -1.4106979 -2.3507392 -8.2044936 0 81600 -8.2044973 -8.2044973 -0.055106498 -0.060487818 -0.047238808 -0.057592867 -8.2044973 0 81700 -8.2044974 -8.2044974 -0.00092924215 0.00092160784 -0.00065051172 -0.0030588226 -8.2044974 0 81800 -8.2044974 -8.2044974 0.00025661767 0.00034180143 0.00038181852 4.623307e-05 -8.2044974 0 81863 -8.2044974 -8.2044974 1.7834906e-08 1.1438035e-07 -1.1804147e-07 5.7165835e-08 -8.2044974 0 Loop time of 5.649 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20449362062 -8.20449739063 -8.20449739063 Force two-norm initial, final = 0.00805466 4.58457e-08 Force max component initial, final = 0.00630832 1.07522e-08 Final line search alpha, max atom move = 0.5 5.37608e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.248 | 5.248 | 5.248 | 0.0 | 92.90 Neigh | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.02 Comm | 0.053769 | 0.053769 | 0.053769 | 0.0 | 0.95 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.01 Other | | 0.3452 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 81863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81863 -8.2049622 -8.2049622 -0.86597876 1.1341621 -1.4381468 -2.2939515 -8.2049622 0 81900 -8.2049655 -8.2049655 0.09951453 0.065565613 0.081876139 0.15110184 -8.2049655 0 82000 -8.2049658 -8.2049658 0.10815206 0.043796485 0.10337531 0.17728438 -8.2049658 0 82100 -8.2049658 -8.2049658 0.01715448 0.019607129 -0.0017445734 0.033600883 -8.2049658 0 82200 -8.2049658 -8.2049658 0.0037964304 -0.0038930276 0.0056605678 0.0096217511 -8.2049658 0 82300 -8.2049658 -8.2049658 -3.2180921e-05 -0.00017052847 -0.00016961163 0.00024359733 -8.2049658 0 82345 -8.2049658 -8.2049658 -1.3010082e-05 -1.7928217e-05 -1.3554661e-05 -7.5473678e-06 -8.2049658 0 Loop time of 7.62246 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 = -8.20496219788 -8.20496580764 -8.20496580764 Force two-norm initial, final = 0.00800303 7.4575e-08 Force max component initial, final = 0.00615571 4.81062e-08 Final line search alpha, max atom move = 1 4.81062e-08 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2197 | 7.2197 | 7.2197 | 0.0 | 94.72 Neigh | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.02 Comm | 0.078489 | 0.078489 | 0.078489 | 0.0 | 1.03 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.3218 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 82345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82345 -8.205417 -8.205417 -0.83826374 1.1718863 -1.4635067 -2.2231708 -8.205417 0 82400 -8.2054203 -8.2054203 0.020182711 0.020894823 0.0058794352 0.033773875 -8.2054203 0 82500 -8.2054204 -8.2054204 0.014755183 0.047303895 0.010877531 -0.013915879 -8.2054204 0 82600 -8.2054204 -8.2054204 0.00061734799 -0.00048782216 0.00042633058 0.0019135356 -8.2054204 0 82700 -8.2054204 -8.2054204 0.00011088624 4.3485292e-05 0.00010083365 0.0001883398 -8.2054204 0 82750 -8.2054204 -8.2054204 -1.5619394e-06 -5.2498701e-05 -1.9160776e-05 6.6973658e-05 -8.2054204 0 Loop time of 6.3367 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.20541701443 -8.20542042654 -8.20542042654 Force two-norm initial, final = 0.00792354 5.74748e-07 Force max component initial, final = 0.00596558 1.79717e-07 Final line search alpha, max atom move = 0.5 8.98583e-08 Iterations, force evaluations = 405 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9288 | 5.9288 | 5.9288 | 0.0 | 93.56 Neigh | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.02 Comm | 0.05138 | 0.05138 | 0.05138 | 0.0 | 0.81 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.01 Other | | 0.3544 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 82750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82750 -8.205855 -8.205855 -0.80487808 1.2095202 -1.4865561 -2.1375984 -8.205855 0 82800 -8.2058581 -8.2058581 0.11254859 0.080193183 0.027154065 0.23029854 -8.2058581 0 82900 -8.2058581 -8.2058581 0.00031604947 -0.00090596291 -0.0025605492 0.0044146605 -8.2058581 0 82948 -8.2058581 -8.2058581 -0.0001314526 8.9211952e-06 0.00057023788 -0.00097351688 -8.2058581 0 Loop time of 3.13012 on 1 procs for 198 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20585497102 -8.20585814607 -8.20585814607 Force two-norm initial, final = 0.00781601 3.03201e-06 Force max component initial, final = 0.00573577 2.61224e-06 Final line search alpha, max atom move = 1 2.61224e-06 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9279 | 2.9279 | 2.9279 | 0.0 | 93.54 Neigh | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.04 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 1.41 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.01 Other | | 0.1565 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 82948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82948 -8.2062728 -8.2062728 -0.77216869 1.2414959 -1.5102142 -2.0477878 -8.2062728 0 83000 -8.2062756 -8.2062756 -0.15373451 -0.15721234 -0.029924291 -0.2740669 -8.2062756 0 83100 -8.2062757 -8.2062757 -0.025649995 -0.0057770183 -0.0253374 -0.045835568 -8.2062757 0 83200 -8.2062758 -8.2062758 -0.0065960595 -0.00055957851 -0.016357383 -0.0028712172 -8.2062758 0 83300 -8.2062758 -8.2062758 -0.00085667574 -0.0030046613 -0.0048353048 0.0052699389 -8.2062758 0 83368 -8.2062758 -8.2062758 0.00042203158 -3.8699247e-05 0.00080178348 0.00050301052 -8.2062758 0 Loop time of 6.62519 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 = -8.20627282544 -8.20627575283 -8.20627575283 Force two-norm initial, final = 0.00770079 2.5523e-06 Force max component initial, final = 0.00549462 2.15134e-06 Final line search alpha, max atom move = 1 2.15134e-06 Iterations, force evaluations = 420 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2853 | 6.2853 | 6.2853 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076297 | 0.076297 | 0.076297 | 0.0 | 1.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.01 Other | | 0.2626 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 83368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83368 -8.2066673 -8.2066673 -0.73141284 1.2739197 -1.5313694 -1.9367889 -8.2066673 0 83400 -8.2066698 -8.2066698 -0.15081534 -0.11776401 0.031647165 -0.36632918 -8.2066698 0 83500 -8.2066699 -8.2066699 -0.075415556 -0.018640161 -0.096815978 -0.11079053 -8.2066699 0 83600 -8.20667 -8.20667 -0.019025646 -0.022863319 -0.020826531 -0.013387088 -8.20667 0 83700 -8.20667 -8.20667 -0.00050278003 -0.0015002463 -0.00014896011 0.00014086628 -8.20667 0 83785 -8.20667 -8.20667 8.3006437e-07 -2.5967466e-06 3.9730105e-06 1.1139292e-06 -8.20667 0 Loop time of 6.57664 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.20666734409 -8.2066699844 -8.2066699844 Force two-norm initial, final = 0.00754949 2.88529e-08 Force max component initial, final = 0.00519663 1.06601e-08 Final line search alpha, max atom move = 0.5 5.33005e-09 Iterations, force evaluations = 417 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7353 | 5.7353 | 5.7353 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36563 | 0.36563 | 0.36563 | 0.0 | 5.56 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.01 Other | | 0.4747 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 83785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83785 -8.2070351 -8.2070351 -0.69291521 1.2941548 -1.5638878 -1.8090126 -8.2070351 0 83800 -8.2070371 -8.2070371 0.12509763 0.020188563 0.12630214 0.22880218 -8.2070371 0 83900 -8.2070374 -8.2070374 0.06602814 -0.017909153 0.15016489 0.065828687 -8.2070374 0 84000 -8.2070375 -8.2070375 0.001956468 0.0031633056 0.0022980419 0.00040805668 -8.2070375 0 84100 -8.2070375 -8.2070375 -0.00014948096 0.00085244861 -0.0011136112 -0.00018728031 -8.2070375 0 84150 -8.2070375 -8.2070375 1.6959416e-06 -2.1885257e-06 1.0991742e-05 -3.7153914e-06 -8.2070375 0 Loop time of 5.74921 on 1 procs for 365 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 = -8.20703513908 -8.20703746972 -8.20703746972 Force two-norm initial, final = 0.00738005 2.76772e-07 Force max component initial, final = 0.00485366 4.56831e-08 Final line search alpha, max atom move = 0.5 2.28416e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2871 | 5.2871 | 5.2871 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094671 | 0.094671 | 0.094671 | 0.0 | 1.65 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.017247 | 0.017247 | 0.017247 | 0.0 | 0.30 Other | | 0.35 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 84150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84150 -8.2073727 -8.2073727 -0.63484339 1.3301418 -1.5759279 -1.6587441 -8.2073727 0 84200 -8.2073746 -8.2073746 0.089614787 0.026104374 -0.03627595 0.27901594 -8.2073746 0 84300 -8.2073747 -8.2073747 2.8913613e-06 6.0866e-05 -0.0001433003 9.1108381e-05 -8.2073747 0 84343 -8.2073747 -8.2073747 -2.9599354e-05 -0.00018854662 0.00018692012 -8.7171566e-05 -8.2073747 0 Loop time of 3.04025 on 1 procs for 193 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20737269585 -8.20737468955 -8.20737468955 Force two-norm initial, final = 0.00717406 7.74918e-07 Force max component initial, final = 0.00445036 5.05831e-07 Final line search alpha, max atom move = 1 5.05831e-07 Iterations, force evaluations = 193 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8161 | 2.8161 | 2.8161 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063976 | 0.063976 | 0.063976 | 0.0 | 2.10 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Other | | 0.1597 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 84343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84343 -8.2076763 -8.2076763 -0.57017872 1.3649519 -1.5843908 -1.4910973 -8.2076763 0 84400 -8.207678 -8.207678 -0.042278445 0.0015430401 -0.12134407 -0.0070343043 -8.207678 0 84500 -8.207678 -8.207678 -0.0018157531 -0.0012554921 -0.0029668695 -0.0012248978 -8.207678 0 84600 -8.207678 -8.207678 -0.00060146019 0.00078733271 -0.00093209079 -0.0016596225 -8.207678 0 84696 -8.207678 -8.207678 5.9492459e-06 -4.8570281e-05 6.7335493e-05 -9.174746e-07 -8.207678 0 Loop time of 5.6096 on 1 procs for 353 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 = -8.20767632965 -8.20767797949 -8.20767797949 Force two-norm initial, final = 0.00695211 3.3569e-07 Force max component initial, final = 0.00425077 1.80658e-07 Final line search alpha, max atom move = 0.5 9.03289e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2015 | 5.2015 | 5.2015 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074049 | 0.074049 | 0.074049 | 0.0 | 1.32 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.01 Other | | 0.3332 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 84696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84696 -8.2079423 -8.2079423 -0.49876695 1.3988494 -1.589544 -1.3056062 -8.2079423 0 84700 -8.207943 -8.207943 -1.7233366 -1.947249 -1.269886 -1.9528747 -8.207943 0 84800 -8.2079436 -8.2079436 0.00043926224 0.00025660554 0.00036121254 0.00069996863 -8.2079436 0 84852 -8.2079436 -8.2079436 -1.2502006e-06 5.5166909e-06 -2.3433145e-06 -6.9239783e-06 -8.2079436 0 Loop time of 2.47704 on 1 procs for 156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20794233571 -8.2079436457 -8.2079436457 Force two-norm initial, final = 0.00672242 2.49055e-08 Force max component initial, final = 0.00426451 1.85761e-08 Final line search alpha, max atom move = 1 1.85761e-08 Iterations, force evaluations = 156 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2497 | 2.2497 | 2.2497 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 4.35 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Other | | 0.1193 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 84852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84852 -8.208167 -8.208167 -0.42072333 1.4311296 -1.590839 -1.1024606 -8.208167 0 84900 -8.208168 -8.208168 -0.056512957 -0.012944726 -0.01813473 -0.13845941 -8.208168 0 85000 -8.208168 -8.208168 0.00028560402 -0.00017500956 -0.0032018868 0.0042337084 -8.208168 0 85100 -8.208168 -8.208168 0.0048045597 0.0022073321 0.0053588664 0.0068474805 -8.208168 0 85200 -8.208168 -8.208168 0.0049110353 0.0045237523 0.0046675855 0.0055417681 -8.208168 0 85300 -8.208168 -8.208168 0.00049850423 0.00087854925 0.00090571832 -0.00028875488 -8.208168 0 85323 -8.208168 -8.208168 3.5199096e-05 0.00024823534 0.00024202989 -0.00038466794 -8.208168 0 Loop time of 7.44701 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 = -8.20816701433 -8.2081680048 -8.2081680048 Force two-norm initial, final = 0.00649379 1.39934e-06 Force max component initial, final = 0.0042679 1.03199e-06 Final line search alpha, max atom move = 1 1.03199e-06 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9609 | 6.9609 | 6.9609 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078032 | 0.078032 | 0.078032 | 0.0 | 1.05 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.01 Other | | 0.407 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 85323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85323 -8.2083467 -8.2083467 -0.33605415 1.46179 -1.5878724 -0.88208008 -8.2083467 0 85400 -8.2083474 -8.2083474 -0.0057673236 -0.010143898 -0.02359393 0.016435857 -8.2083474 0 85500 -8.2083474 -8.2083474 0.00049035966 -0.0011295185 -0.0026396872 0.0052402847 -8.2083474 0 85599 -8.2083474 -8.2083474 -0.00065845478 -0.0012843607 -0.00081885447 0.00012785085 -8.2083474 0 Loop time of 4.38115 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20834672634 -8.20834742903 -8.20834742903 Force two-norm initial, final = 0.00627881 4.11634e-06 Force max component initial, final = 0.00425987 3.44542e-06 Final line search alpha, max atom move = 1 3.44542e-06 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1886 | 4.1886 | 4.1886 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083526 | 0.083526 | 0.083526 | 0.0 | 1.91 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.021095 | 0.021095 | 0.021095 | 0.0 | 0.48 Other | | 0.08783 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 85599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85599 -8.2084779 -8.2084779 -0.24570159 1.4885444 -1.5821217 -0.64352739 -8.2084779 0 85600 -8.2084781 -8.2084781 0.29063855 0.37713464 0.13438733 0.36039369 -8.2084781 0 85700 -8.2084784 -8.2084784 0.010498992 0.033366569 -0.028589877 0.026720284 -8.2084784 0 85793 -8.2084784 -8.2084784 -0.00021868268 -0.00016278514 -0.00039376488 -9.9498015e-05 -8.2084784 0 Loop time of 3.08882 on 1 procs for 194 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20847793162 -8.20847839572 -8.20847839572 Force two-norm initial, final = 0.00609107 1.29207e-06 Force max component initial, final = 0.00424439 1.0564e-06 Final line search alpha, max atom move = 1 1.0564e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7786 | 2.7786 | 2.7786 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047762 | 0.047762 | 0.047762 | 0.0 | 1.55 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Other | | 0.262 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 85793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85793 -8.2085573 -8.2085573 -0.14806586 1.5155187 -1.5707231 -0.38899319 -8.2085573 0 85800 -8.2085575 -8.2085575 0.020673151 -0.029992723 0.069212327 0.022799851 -8.2085575 0 85900 -8.2085575 -8.2085575 -0.00017791453 0.0021407367 0.0011841562 -0.0038586365 -8.2085575 0 86000 -8.2085575 -8.2085575 5.7935315e-05 -0.00023358539 -0.00010941316 0.00051680449 -8.2085575 0 86100 -8.2085575 -8.2085575 -1.2800363e-06 1.1863229e-06 2.1378775e-07 -5.2402196e-06 -8.2085575 0 86146 -8.2085575 -8.2085575 3.0706084e-07 7.6108787e-07 6.091873e-07 -4.4909264e-07 -8.2085575 0 Loop time of 5.58888 on 1 procs for 353 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 = -8.20855725028 -8.20855754043 -8.20855754043 Force two-norm initial, final = 0.00595254 3.80758e-09 Force max component initial, final = 0.00421378 2.04166e-09 Final line search alpha, max atom move = 0.5 1.02083e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2624 | 5.2624 | 5.2624 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074072 | 0.074072 | 0.074072 | 0.0 | 1.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.2515 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 86146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86146 -8.2085815 -8.2085815 -0.044855069 1.538743 -1.5551121 -0.1181961 -8.2085815 0 86200 -8.2085817 -8.2085817 -0.0041063843 -0.015919129 0.004613723 -0.0010137471 -8.2085817 0 86300 -8.2085817 -8.2085817 -0.00030979567 0.001673806 -0.0012456082 -0.0013575849 -8.2085817 0 86380 -8.2085817 -8.2085817 -2.4154191e-05 -6.7143289e-05 -6.9000888e-05 6.3681603e-05 -8.2085817 0 Loop time of 3.69955 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 = -8.20858151275 -8.20858171241 -8.20858171241 Force two-norm initial, final = 0.00587797 3.14428e-07 Force max component initial, final = 0.00417187 1.85116e-07 Final line search alpha, max atom move = 1 1.85116e-07 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3135 | 3.3135 | 3.3135 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 3.54 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.01 Other | | 0.2546 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:22:55 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 Created orthogonal box = (0 0 0) to (6.48155 3.74212 177.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.64206 7.48424 9.16629 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -8.036813 -8.036813 296.41023 -22.777105 -22.777105 934.7849 -8.036813 0 100 -8.1725937 -8.1725937 2.0727408 8.3431925 -0.80526099 -1.3197092 -8.1725937 0 200 -8.1742091 -8.1742091 5.3044286 14.012315 -1.33886 3.2398311 -8.1742091 0 300 -8.1746087 -8.1746087 -0.33305405 0.3124457 -1.832177 0.52056918 -8.1746087 0 400 -8.1747245 -8.1747245 0.27088357 0.037667373 0.3474302 0.42755314 -8.1747245 0 500 -8.1747271 -8.1747271 0.027620746 -0.55559318 0.21460132 0.4238541 -8.1747271 0 600 -8.1747296 -8.1747296 -0.099920276 -0.21551261 0.090519694 -0.17476791 -8.1747296 0 700 -8.1747299 -8.1747299 0.049402258 0.02573514 0.14946957 -0.026997936 -8.1747299 0 800 -8.1747965 -8.1747965 -4.6062924 -4.541533 -3.6722028 -5.6051413 -8.1747965 0 900 -8.1965727 -8.1965727 -7.6280459 -12.235523 3.2195701 -13.868185 -8.1965727 0 1000 -8.200841 -8.200841 4.7276689 8.1283716 5.4587613 0.59587379 -8.200841 0 1100 -8.2026174 -8.2026174 5.2252184 23.117716 2.5749 -10.016961 -8.2026174 0 1200 -8.2049737 -8.2049737 5.4442249 3.3146659 4.5349058 8.4831031 -8.2049737 0 1300 -8.205412 -8.205412 -0.55330085 -0.15607064 -2.1895814 0.68574947 -8.205412 0 1400 -8.2057662 -8.2057662 0.74815476 2.1905204 0.31934042 -0.26539656 -8.2057662 0 1500 -8.205937 -8.205937 -0.39165636 -1.1121017 -0.99800869 0.93514136 -8.205937 0 1600 -8.2060321 -8.2060321 0.94813929 2.6406528 1.6192532 -1.4154882 -8.2060321 0 1700 -8.206052 -8.206052 -0.64698723 0.54481825 -0.90971107 -1.5760689 -8.206052 0 1800 -8.2060932 -8.2060932 -0.16917292 -0.23116431 -0.61798879 0.34163433 -8.2060932 0 1900 -8.2061285 -8.2061285 -3.0433142 -2.138655 -2.0938305 -4.8974572 -8.2061285 0 2000 -8.2061434 -8.2061434 0.12668477 -0.34663599 0.48476846 0.24192185 -8.2061434 0 2100 -8.2061503 -8.2061503 -0.071550981 1.0781896 -0.67356893 -0.61927365 -8.2061503 0 2200 -8.2061584 -8.2061584 0.043318922 0.23522759 -0.12539327 0.020122448 -8.2061584 0 2300 -8.2061724 -8.2061724 0.11016459 0.1001093 0.023015549 0.20736894 -8.2061724 0 2400 -8.2061728 -8.2061728 -0.014499595 0.057101774 -0.095910167 -0.0046903919 -8.2061728 0 2500 -8.2061729 -8.2061729 -0.011301361 -0.019964949 0.014297127 -0.02823626 -8.2061729 0 2600 -8.2061731 -8.2061731 0.019019409 0.026299964 0.012855513 0.017902751 -8.2061731 0 2700 -8.2061731 -8.2061731 0.003884576 0.0080299959 -0.0093521235 0.012975856 -8.2061731 0 2800 -8.2061731 -8.2061731 -0.0031231974 -0.0037679295 -0.0034144693 -0.0021871934 -8.2061731 0 2900 -8.2061732 -8.2061732 0.0025887504 0.0052271255 0.00070939422 0.0018297313 -8.2061732 0 3000 -8.2061732 -8.2061732 0.0022948412 0.002693853 0.0011456018 0.0030450689 -8.2061732 0 3100 -8.2061732 -8.2061732 -0.00062699647 -0.0014556986 -0.00080927188 0.00038398106 -8.2061732 0 3173 -8.2061732 -8.2061732 1.2821071e-06 7.8155721e-06 -2.9453895e-06 -1.0238612e-06 -8.2061732 0 Loop time of 52.2476 on 1 procs for 3173 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 = -8.03681303747 -8.20617315385 -8.20617315385 Force two-norm initial, final = 2.64014 3.1243e-07 Force max component initial, final = 2.50783 6.01646e-08 Final line search alpha, max atom move = 0.5 3.00823e-08 Iterations, force evaluations = 3173 6330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.624 | 46.624 | 46.624 | 0.0 | 89.24 Neigh | 1.6737 | 1.6737 | 1.6737 | 0.0 | 3.20 Comm | 1.1427 | 1.1427 | 1.1427 | 0.0 | 2.19 Output | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.806 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3446 ave 3446 max 3446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14851 ave 14851 max 14851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14851 Ave neighs/atom = 128.026 Neighbor list builds = 556 Dangerous builds = 340 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -8.0349545 -8.0349545 296.99315 61.427657 -104.02208 933.57387 -8.0349545 0 3200 -8.1641612 -8.1641612 7.3091649 12.258027 3.3450341 6.3244337 -8.1641612 0 3300 -8.1707397 -8.1707397 13.566302 10.101734 22.235732 8.3614392 -8.1707397 0 3400 -8.172568 -8.172568 3.2407105 5.7045512 1.2892403 2.72834 -8.172568 0 3500 -8.1942499 -8.1942499 -9.0597056 -3.3665471 -24.93563 1.1230602 -8.1942499 0 3600 -8.2017988 -8.2017988 -1.5316934 -13.969231 -3.0754028 12.449554 -8.2017988 0 3700 -8.2044063 -8.2044063 1.0913062 7.5459248 -7.9422156 3.6702093 -8.2044063 0 3800 -8.2056327 -8.2056327 -9.7845572 3.4700236 -9.9495638 -22.874131 -8.2056327 0 3900 -8.2063124 -8.2063124 -0.95562535 -1.1815545 -0.1942695 -1.491052 -8.2063124 0 4000 -8.207699 -8.207699 -0.15647811 0.91670064 -2.261539 0.87540408 -8.207699 0 4100 -8.2078471 -8.2078471 -1.2927207 -3.0482465 -0.51584645 -0.31406923 -8.2078471 0 4200 -8.2080707 -8.2080707 0.29584823 0.82406358 0.53999244 -0.47651132 -8.2080707 0 4300 -8.2080921 -8.2080921 0.66226335 0.5590435 1.1181636 0.30958297 -8.2080921 0 4400 -8.2081036 -8.2081036 -0.34533707 -0.47935564 -1.0810668 0.52441122 -8.2081036 0 4500 -8.2081122 -8.2081122 -0.47399238 -0.12800561 -0.042217002 -1.2517545 -8.2081122 0 4600 -8.2081158 -8.2081158 -0.20617339 -0.71678891 -0.83043455 0.92870329 -8.2081158 0 4700 -8.2081208 -8.2081208 -0.42039037 -0.24845849 -0.20608312 -0.80662951 -8.2081208 0 4800 -8.2081214 -8.2081214 0.096545018 0.090375414 0.087258799 0.11200084 -8.2081214 0 4900 -8.2081215 -8.2081215 -0.066719778 -0.11415611 -0.12113402 0.035130799 -8.2081215 0 5000 -8.2081216 -8.2081216 0.012491402 0.053024345 -0.0057983182 -0.0097518212 -8.2081216 0 5100 -8.2081217 -8.2081217 -0.0034906721 0.031007268 0.0049626783 -0.046441963 -8.2081217 0 5200 -8.2081218 -8.2081218 -0.009473511 -0.0081734988 -0.010711293 -0.0095357416 -8.2081218 0 5300 -8.2081218 -8.2081218 0.0058000503 -0.0032176718 0.013233724 0.0073840982 -8.2081218 0 5400 -8.2081218 -8.2081218 0.00078789393 -0.000261314 0.0029154025 -0.00029040668 -8.2081218 0 5500 -8.2081218 -8.2081218 0.00013493625 0.00034195208 9.9938697e-06 5.2862796e-05 -8.2081218 0 5600 -8.2081218 -8.2081218 7.9057383e-05 0.00020298981 -6.7639195e-05 0.00010182153 -8.2081218 0 5634 -8.2081218 -8.2081218 -4.6283906e-08 -4.1117192e-08 -6.780792e-08 -2.9926606e-08 -8.2081218 0 Loop time of 40.8351 on 1 procs for 2461 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 = -8.03495452981 -8.20812177074 -8.20812177074 Force two-norm initial, final = 2.65375 1.79886e-08 Force max component initial, final = 2.50489 4.20296e-09 Final line search alpha, max atom move = 0.5 2.10148e-09 Iterations, force evaluations = 2461 4908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.56 | 36.56 | 36.56 | 0.0 | 89.53 Neigh | 1.6958 | 1.6958 | 1.6958 | 0.0 | 4.15 Comm | 0.69141 | 0.69141 | 0.69141 | 0.0 | 1.69 Output | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.887 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 544 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5634 -8.1879218 -8.1879218 37.633549 -45.544682 59.700151 98.745179 -8.1879218 0 5700 -8.1926411 -8.1926411 -1.1815642 -0.37888518 -0.59567996 -2.5701273 -8.1926411 0 5800 -8.1927204 -8.1927204 0.27618174 -0.060127081 -0.04440156 0.93307387 -8.1927204 0 5900 -8.1927217 -8.1927217 -0.10229338 -0.05903988 0.015733417 -0.26357367 -8.1927217 0 6000 -8.1927231 -8.1927231 0.010232546 0.0019372786 -0.0017532314 0.030513591 -8.1927231 0 6100 -8.1927233 -8.1927233 -0.0060741209 -0.0044517296 -0.0073913328 -0.0063793004 -8.1927233 0 6200 -8.1927233 -8.1927233 0.0063665163 0.0024681027 0.0099196318 0.0067118146 -8.1927233 0 6300 -8.1927233 -8.1927233 -0.001247989 -0.0005789108 -0.0020306946 -0.0011343615 -8.1927233 0 6343 -8.1927233 -8.1927233 -3.429261e-06 -9.981705e-06 2.9862955e-06 -3.2923735e-06 -8.1927233 0 Loop time of 11.4168 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 = linesearch alpha is zero Energy initial, next-to-last, final = -8.18792178698 -8.19272332766 -8.19272332766 Force two-norm initial, final = 0.338479 4.08755e-07 Force max component initial, final = 0.264909 8.1151e-08 Final line search alpha, max atom move = 0.5 4.05755e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.751 | 10.751 | 10.751 | 0.0 | 94.17 Neigh | 0.087067 | 0.087067 | 0.087067 | 0.0 | 0.76 Comm | 0.24071 | 0.24071 | 0.24071 | 0.0 | 2.11 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.01 Other | | 0.3359 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6343 -8.1927181 -8.1927181 0.010699187 -0.0095753108 0.011739215 0.029933657 -8.1927181 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6343 -8.1927181 -8.1927181 0.010699187 -0.0095753108 0.011739215 0.029933657 -8.1927181 0 6400 -8.1927181 -8.1927181 -0.00086265353 -0.0017807605 0.00019763738 -0.0010048375 -8.1927181 0 6500 -8.1927181 -8.1927181 4.906235e-05 2.5198494e-05 6.9116213e-05 5.2872343e-05 -8.1927181 0 6600 -8.1927181 -8.1927181 -1.540245e-06 -5.811707e-06 2.7792002e-06 -1.5882282e-06 -8.1927181 0 6652 -8.1927181 -8.1927181 2.7782236e-07 1.3109853e-08 3.3664914e-07 4.837081e-07 -8.1927181 0 Loop time of 4.905 on 1 procs for 309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19271806068 -8.19271806146 -8.19271806146 Force two-norm initial, final = 9.29489e-05 1.58906e-09 Force max component initial, final = 8.03969e-05 1.29916e-09 Final line search alpha, max atom move = 1 1.29916e-09 Iterations, force evaluations = 309 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3893 | 4.3893 | 4.3893 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 2.06 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.4138 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -8.1927181 -8.1927181 0.00060848499 -0.0027514077 0.0015122843 0.0030645784 -8.1927181 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -8.1927181 -8.1927181 0.00060848499 -0.0027514077 0.0015122843 0.0030645784 -8.1927181 0 6700 -8.1927181 -8.1927181 4.5041593e-05 4.6923409e-05 -0.0001108321 0.00019903347 -8.1927181 0 6800 -8.1927181 -8.1927181 8.5419022e-06 6.8774815e-06 1.3233817e-05 5.5144078e-06 -8.1927181 0 6846 -8.1927181 -8.1927181 -1.0979127e-07 -6.650782e-08 -1.9111357e-08 -2.4375464e-07 -8.1927181 0 Loop time of 3.08749 on 1 procs for 194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19271805395 -8.192718054 -8.192718054 Force two-norm initial, final = 1.35353e-05 7.39318e-10 Force max component initial, final = 8.23096e-06 6.54685e-10 Final line search alpha, max atom move = 1 6.54685e-10 Iterations, force evaluations = 194 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8955 | 2.8955 | 2.8955 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088443 | 0.088443 | 0.088443 | 0.0 | 2.86 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.01 Other | | 0.103 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6846 -8.1927233 -8.1927233 -0.0094866924 0.0040607465 -0.008710994 -0.02380983 -8.1927233 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6846 -8.1927233 -8.1927233 -0.0094866924 0.0040607465 -0.008710994 -0.02380983 -8.1927233 0 6900 -8.1927233 -8.1927233 0.0022524096 0.0021232769 0.0019598578 0.002674094 -8.1927233 0 6924 -8.1927233 -8.1927233 -3.7141379e-05 -0.00011788773 -8.4276395e-05 9.0739991e-05 -8.1927233 0 Loop time of 1.22213 on 1 procs for 78 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 = -8.19272330596 -8.19272330619 -8.19272330619 Force two-norm initial, final = 6.96561e-05 5.44778e-07 Force max component initial, final = 6.39493e-05 3.16627e-07 Final line search alpha, max atom move = 1 3.16627e-07 Iterations, force evaluations = 78 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028446 | 0.0028446 | 0.0028446 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Other | | 0.06974 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6924 -8.19272 -8.19272 0.0059683872 -0.0030001325 0.0055495539 0.01535574 -8.19272 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6924 -8.19272 -8.19272 0.0059683872 -0.0030001325 0.0055495539 0.01535574 -8.19272 0 7000 -8.19272 -8.19272 -0.00030555081 -0.0001941063 -0.00030459805 -0.00041794808 -8.19272 0 7090 -8.19272 -8.19272 -9.0070585e-06 -3.2416677e-05 -5.898246e-06 1.1293748e-05 -8.19272 0 Loop time of 2.63992 on 1 procs for 166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19272002252 -8.19272002263 -8.19272002263 Force two-norm initial, final = 4.51226e-05 1.00353e-07 Force max component initial, final = 4.1243e-05 8.70659e-08 Final line search alpha, max atom move = 1 8.70659e-08 Iterations, force evaluations = 166 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3416 | 2.3416 | 2.3416 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099857 | 0.099857 | 0.099857 | 0.0 | 3.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Other | | 0.1981 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7090 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7090 -8.1927181 -8.1927181 0.0034725962 -0.0012114081 0.0030718717 0.0085573248 -8.1927181 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7090 -8.1927181 -8.1927181 0.0034725962 -0.0012114081 0.0030718717 0.0085573248 -8.1927181 0 7100 -8.1927181 -8.1927181 -8.4193748e-06 0.00029064622 0.00019548787 -0.00051139222 -8.1927181 0 7104 -8.1927181 -8.1927181 2.0692676e-06 2.775114e-05 -4.6220618e-05 2.4677281e-05 -8.1927181 0 Loop time of 0.215045 on 1 procs for 14 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19271805398 -8.192718054 -8.192718054 Force two-norm initial, final = 2.48091e-05 5.64158e-07 Force max component initial, final = 2.29836e-05 1.85509e-07 Final line search alpha, max atom move = 1 1.85509e-07 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21281 | 0.21281 | 0.21281 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.02 Other | | 0.001626 | | | 0.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7104 -8.1927174 -8.1927174 0.00095984464 0.00055186616 0.00047573057 0.0018519372 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7104 -8.1927174 -8.1927174 0.00095984464 0.00055186616 0.00047573057 0.0018519372 -8.1927174 0 7200 -8.1927174 -8.1927174 -0.00010101631 -0.00029376291 0.00013613486 -0.00014542088 -8.1927174 0 7300 -8.1927174 -8.1927174 -8.002515e-05 -8.9728129e-05 -8.6033621e-05 -6.4313699e-05 -8.1927174 0 7301 -8.1927174 -8.1927174 4.2421169e-06 -6.2050237e-05 5.0031674e-05 2.4744914e-05 -8.1927174 0 Loop time of 3.10764 on 1 procs for 197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.1927174003 -8.1927174003 -8.1927174003 Force two-norm initial, final = 5.55913e-06 2.29346e-07 Force max component initial, final = 4.974e-06 1.66657e-07 Final line search alpha, max atom move = 1 1.66657e-07 Iterations, force evaluations = 197 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0376 | 3.0376 | 3.0376 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027551 | 0.027551 | 0.027551 | 0.0 | 0.89 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Other | | 0.04201 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7301 -8.1927181 -8.1927181 -0.0015615399 0.0021651059 -0.0019836243 -0.0048661013 -8.1927181 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7301 -8.1927181 -8.1927181 -0.0015615399 0.0021651059 -0.0019836243 -0.0048661013 -8.1927181 0 7391 -8.1927181 -8.1927181 -2.6102875e-05 -2.7230979e-05 -2.5801156e-05 -2.5276491e-05 -8.1927181 0 Loop time of 1.41989 on 1 procs for 90 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19271806142 -8.19271806146 -8.19271806146 Force two-norm initial, final = 1.61645e-05 1.39303e-07 Force max component initial, final = 1.30696e-05 7.3138e-08 Final line search alpha, max atom move = 1 7.3138e-08 Iterations, force evaluations = 90 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3493 | 1.3493 | 1.3493 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032518 | 0.0032518 | 0.0032518 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Other | | 0.06716 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7391 -8.1927176 -8.1927176 0.0010722905 -0.0013537493 0.0013105635 0.0032600574 -8.1927176 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7391 -8.1927176 -8.1927176 0.0010722905 -0.0013537493 0.0013105635 0.0032600574 -8.1927176 0 7400 -8.1927176 -8.1927176 -6.3766277e-05 -6.2162331e-05 -6.3312993e-05 -6.5823506e-05 -8.1927176 0 7500 -8.1927176 -8.1927176 -0.00010689537 -6.7551778e-05 -0.00011850932 -0.00013462502 -8.1927176 0 7600 -8.1927176 -8.1927176 -2.6529489e-06 -4.5901584e-06 -2.0577014e-06 -1.310987e-06 -8.1927176 0 7700 -8.1927176 -8.1927176 1.6224708e-07 -8.0606676e-07 1.860932e-07 1.1067148e-06 -8.1927176 0 7742 -8.1927176 -8.1927176 1.4009182e-07 2.4790282e-07 7.7452081e-08 9.4920551e-08 -8.1927176 0 Loop time of 5.55735 on 1 procs for 351 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19271756652 -8.19271756653 -8.19271756653 Force two-norm initial, final = 1.05969e-05 9.03489e-10 Force max component initial, final = 8.75598e-06 6.65827e-10 Final line search alpha, max atom move = 1 6.65827e-10 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3133 | 5.3133 | 5.3133 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086229 | 0.086229 | 0.086229 | 0.0 | 1.55 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.01 Other | | 0.157 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7742 -8.1927174 -8.1927174 0.0004676437 -0.00090047621 0.00069750682 0.0016059005 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7742 -8.1927174 -8.1927174 0.0004676437 -0.00090047621 0.00069750682 0.0016059005 -8.1927174 0 7762 -8.1927174 -8.1927174 6.7437359e-07 5.7636946e-07 3.9466716e-06 -2.4999203e-06 -8.1927174 0 Loop time of 0.304853 on 1 procs for 20 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 = -8.1927174003 -8.1927174003 -8.1927174003 Force two-norm initial, final = 5.71148e-06 1.20458e-07 Force max component initial, final = 4.31319e-06 3.14291e-08 Final line search alpha, max atom move = 0.5 1.57145e-08 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28171 | 0.28171 | 0.28171 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.01 Other | | 0.02242 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7762 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7762 -8.1927176 -8.1927176 -0.00016274093 -0.00047436865 6.2442265e-05 -7.6296391e-05 -8.1927176 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7762 -8.1927176 -8.1927176 -0.00016274093 -0.00047436865 6.2442265e-05 -7.6296391e-05 -8.1927176 0 7767 -8.1927176 -8.1927176 -9.8074721e-08 3.7690951e-07 9.9801822e-07 -1.6691519e-06 -8.1927176 0 Loop time of 0.092442 on 1 procs for 5 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 = -8.19271756279 -8.19271756279 -8.19271756279 Force two-norm initial, final = 1.80768e-06 2.24565e-07 Force max component initial, final = 1.27408e-06 6.77559e-08 Final line search alpha, max atom move = 0.5 3.38779e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091659 | 0.091659 | 0.091659 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.01 Other | | 0.0005562 | | | 0.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7767 -8.1927174 -8.1927174 0.00016047735 0.00018462664 5.1618738e-05 0.00024518666 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7767 -8.1927174 -8.1927174 0.00016047735 0.00018462664 5.1618738e-05 0.00024518666 -8.1927174 0 7772 -8.1927174 -8.1927174 -1.4964187e-07 7.4444745e-07 -5.5592502e-07 -6.3744802e-07 -8.1927174 0 Loop time of 0.0924489 on 1 procs for 5 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 = -8.19271744046 -8.19271744046 -8.19271744046 Force two-norm initial, final = 9.9423e-07 1.13022e-07 Force max component initial, final = 6.58531e-07 3.03811e-08 Final line search alpha, max atom move = 0.5 1.51906e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071261 | 0.071261 | 0.071261 | 0.0 | 77.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020566 | 0.020566 | 0.020566 | 0.0 | 22.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.05 Other | | 0.000577 | | | 0.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7772 -8.1927174 -8.1927174 2.6949161e-06 0.00029143623 -0.00010966661 -0.00017368487 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7772 -8.1927174 -8.1927174 2.6949161e-06 0.00029143623 -0.00010966661 -0.00017368487 -8.1927174 0 7800 -8.1927174 -8.1927174 -5.8969348e-07 1.8832161e-05 -1.5404584e-06 -1.9060783e-05 -8.1927174 0 7802 -8.1927174 -8.1927174 9.6307531e-08 -8.557502e-06 2.0106912e-06 6.8357334e-06 -8.1927174 0 Loop time of 0.447568 on 1 procs for 30 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 = -8.1927174003 -8.1927174003 -8.1927174003 Force two-norm initial, final = 1.18282e-06 5.50456e-08 Force max component initial, final = 7.8275e-07 2.29841e-08 Final line search alpha, max atom move = 0.5 1.1492e-08 Iterations, force evaluations = 30 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44338 | 0.44338 | 0.44338 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Other | | 0.003071 | | | 0.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7802 -8.1927174 -8.1927174 -0.0001547854 0.00038857626 -0.00026682901 -0.00058610346 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7802 -8.1927174 -8.1927174 -0.0001547854 0.00038857626 -0.00026682901 -0.00058610346 -8.1927174 0 7814 -8.1927174 -8.1927174 -2.2276389e-05 -5.0647959e-05 -1.3237383e-05 -2.9438261e-06 -8.1927174 0 Loop time of 0.187862 on 1 procs for 12 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19271744233 -8.19271744233 -8.19271744233 Force two-norm initial, final = 2.24375e-06 1.69185e-07 Force max component initial, final = 1.57418e-06 1.36032e-07 Final line search alpha, max atom move = 0.5 6.80161e-08 Iterations, force evaluations = 12 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18609 | 0.18609 | 0.18609 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.01 Other | | 0.001306 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7814 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7814 -8.1927174 -8.1927174 7.4881747e-05 -0.00026252145 0.00014115062 0.00034601607 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7814 -8.1927174 -8.1927174 7.4881747e-05 -0.00026252145 0.00014115062 0.00034601607 -8.1927174 0 7819 -8.1927174 -8.1927174 7.1162845e-08 -8.7801154e-09 2.4840813e-07 -2.6139477e-08 -8.1927174 0 Loop time of 0.092325 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19271741104 -8.19271741105 -8.19271741105 Force two-norm initial, final = 1.31648e-06 1.0186e-07 Force max component initial, final = 9.29343e-07 2.90731e-08 Final line search alpha, max atom move = 0.5 1.45365e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013989 | 0.013989 | 0.013989 | 0.0 | 15.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020604 | 0.020604 | 0.020604 | 0.0 | 22.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Other | | 0.05772 | | | 62.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7819 -8.1927174 -8.1927174 5.779798e-05 -0.00018527148 0.000114704 0.00024396142 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7819 -8.1927174 -8.1927174 5.779798e-05 -0.00018527148 0.000114704 0.00024396142 -8.1927174 0 7824 -8.1927174 -8.1927174 7.4773627e-08 -1.1436469e-07 5.1298069e-07 -1.7429512e-07 -8.1927174 0 Loop time of 0.096354 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1927174003 -8.1927174003 -8.1927174003 Force two-norm initial, final = 9.86237e-07 1.32967e-07 Force max component initial, final = 6.55241e-07 4.50425e-08 Final line search alpha, max atom move = 0.5 2.25213e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095569 | 0.095569 | 0.095569 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.01 Other | | 0.0005736 | | | 0.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7824 -8.1927174 -8.1927174 1.8369525e-05 -0.00015876621 7.5035728e-05 0.00013883905 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7824 -8.1927174 -8.1927174 1.8369525e-05 -0.00015876621 7.5035728e-05 0.00013883905 -8.1927174 0 7834 -8.1927174 -8.1927174 -2.3196953e-07 -2.4492344e-05 1.5990212e-05 7.8062231e-06 -8.1927174 0 Loop time of 0.145331 on 1 procs for 10 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19271741011 -8.19271741011 -8.19271741011 Force two-norm initial, final = 7.08814e-07 1.1532e-07 Force max component initial, final = 4.2642e-07 6.57824e-08 Final line search alpha, max atom move = 0.5 3.28912e-08 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14386 | 0.14386 | 0.14386 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.01 Other | | 0.001083 | | | 0.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7834 -8.1927174 -8.1927174 -4.4500711e-06 5.1507052e-05 -1.6279257e-05 -4.8578008e-05 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7834 -8.1927174 -8.1927174 -4.4500711e-06 5.1507052e-05 -1.6279257e-05 -4.8578008e-05 -8.1927174 0 7839 -8.1927174 -8.1927174 -3.8829176e-08 9.0538796e-08 -3.0737796e-07 1.0035164e-07 -8.1927174 0 Loop time of 0.09235 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19271740264 -8.19271740264 -8.19271740264 Force two-norm initial, final = 2.37626e-07 4.79011e-08 Force max component initial, final = 1.3834e-07 1.24928e-08 Final line search alpha, max atom move = 0.5 6.24639e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034456 | 0.034456 | 0.034456 | 0.0 | 37.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Other | | 0.05768 | | | 62.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7839 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7839 -8.1927174 -8.1927174 -1.4114917e-05 8.2742567e-05 -4.2559965e-05 -8.2527352e-05 -8.1927174 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7839 -8.1927174 -8.1927174 -1.4114917e-05 8.2742567e-05 -4.2559965e-05 -8.2527352e-05 -8.1927174 0 7863 -8.1927174 -8.1927174 -8.6155009e-10 4.1703483e-06 1.2255005e-05 -1.6427938e-05 -8.1927174 0 Loop time of 0.376809 on 1 procs for 24 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.1927174003 -8.1927174003 -8.1927174003 Force two-norm initial, final = 3.83319e-07 6.16284e-08 Force max component initial, final = 2.22233e-07 4.41228e-08 Final line search alpha, max atom move = 0.5 2.20614e-08 Iterations, force evaluations = 24 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37341 | 0.37341 | 0.37341 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Other | | 0.002503 | | | 0.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 Created orthogonal box = (0 0 0) to (6.48155 3.74212 177.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.64206 7.48424 9.16629 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -8.036813 -8.036813 296.41023 -22.777105 -22.777105 934.7849 -8.036813 0 100 -8.1725937 -8.1725937 2.0727408 8.3431925 -0.80526099 -1.3197092 -8.1725937 0 200 -8.1742091 -8.1742091 5.3044286 14.012315 -1.33886 3.2398311 -8.1742091 0 300 -8.1746087 -8.1746087 -0.33305405 0.3124457 -1.832177 0.52056918 -8.1746087 0 400 -8.1747245 -8.1747245 0.27088357 0.037667373 0.3474302 0.42755314 -8.1747245 0 500 -8.1747271 -8.1747271 0.027620746 -0.55559318 0.21460132 0.4238541 -8.1747271 0 600 -8.1747296 -8.1747296 -0.099920276 -0.21551261 0.090519694 -0.17476791 -8.1747296 0 700 -8.1747299 -8.1747299 0.049402258 0.02573514 0.14946957 -0.026997936 -8.1747299 0 800 -8.1747965 -8.1747965 -4.6062924 -4.541533 -3.6722028 -5.6051413 -8.1747965 0 900 -8.1965727 -8.1965727 -7.6280459 -12.235523 3.2195701 -13.868185 -8.1965727 0 1000 -8.200841 -8.200841 4.7276689 8.1283716 5.4587613 0.59587379 -8.200841 0 1100 -8.2026174 -8.2026174 5.2252184 23.117716 2.5749 -10.016961 -8.2026174 0 1200 -8.2049737 -8.2049737 5.4442249 3.3146659 4.5349058 8.4831031 -8.2049737 0 1300 -8.205412 -8.205412 -0.55330085 -0.15607064 -2.1895814 0.68574947 -8.205412 0 1400 -8.2057662 -8.2057662 0.74815476 2.1905204 0.31934042 -0.26539656 -8.2057662 0 1500 -8.205937 -8.205937 -0.39165636 -1.1121017 -0.99800869 0.93514136 -8.205937 0 1600 -8.2060321 -8.2060321 0.94813929 2.6406528 1.6192532 -1.4154882 -8.2060321 0 1700 -8.206052 -8.206052 -0.64698723 0.54481825 -0.90971107 -1.5760689 -8.206052 0 1800 -8.2060932 -8.2060932 -0.16917292 -0.23116431 -0.61798879 0.34163433 -8.2060932 0 1900 -8.2061285 -8.2061285 -3.0433142 -2.138655 -2.0938305 -4.8974572 -8.2061285 0 2000 -8.2061434 -8.2061434 0.12668477 -0.34663599 0.48476846 0.24192185 -8.2061434 0 2100 -8.2061503 -8.2061503 -0.071550981 1.0781896 -0.67356893 -0.61927365 -8.2061503 0 2200 -8.2061584 -8.2061584 0.043318922 0.23522759 -0.12539327 0.020122448 -8.2061584 0 2300 -8.2061724 -8.2061724 0.11016459 0.1001093 0.023015549 0.20736894 -8.2061724 0 2400 -8.2061728 -8.2061728 -0.014499595 0.057101774 -0.095910167 -0.0046903919 -8.2061728 0 2500 -8.2061729 -8.2061729 -0.011301361 -0.019964949 0.014297127 -0.02823626 -8.2061729 0 2600 -8.2061731 -8.2061731 0.019019409 0.026299964 0.012855513 0.017902751 -8.2061731 0 2700 -8.2061731 -8.2061731 0.003884576 0.0080299959 -0.0093521235 0.012975856 -8.2061731 0 2800 -8.2061731 -8.2061731 -0.0031231974 -0.0037679295 -0.0034144693 -0.0021871934 -8.2061731 0 2900 -8.2061732 -8.2061732 0.0025887504 0.0052271255 0.00070939422 0.0018297313 -8.2061732 0 3000 -8.2061732 -8.2061732 0.0022948412 0.002693853 0.0011456018 0.0030450689 -8.2061732 0 3100 -8.2061732 -8.2061732 -0.00062699647 -0.0014556986 -0.00080927188 0.00038398106 -8.2061732 0 3173 -8.2061732 -8.2061732 1.2821071e-06 7.8155721e-06 -2.9453895e-06 -1.0238612e-06 -8.2061732 0 Loop time of 52.4337 on 1 procs for 3173 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 = -8.03681303747 -8.20617315385 -8.20617315385 Force two-norm initial, final = 2.64014 3.1243e-07 Force max component initial, final = 2.50783 6.01646e-08 Final line search alpha, max atom move = 0.5 3.00823e-08 Iterations, force evaluations = 3173 6330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.633 | 47.633 | 47.633 | 0.0 | 90.84 Neigh | 1.8632 | 1.8632 | 1.8632 | 0.0 | 3.55 Comm | 0.89292 | 0.89292 | 0.89292 | 0.0 | 1.70 Output | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.044 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3446 ave 3446 max 3446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14851 ave 14851 max 14851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14851 Ave neighs/atom = 128.026 Neighbor list builds = 556 Dangerous builds = 340 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -8.0349545 -8.0349545 296.99315 61.427657 -104.02208 933.57387 -8.0349545 0 3200 -8.1641612 -8.1641612 7.3091649 12.258027 3.3450341 6.3244337 -8.1641612 0 3300 -8.1707397 -8.1707397 13.566302 10.101734 22.235732 8.3614392 -8.1707397 0 3400 -8.172568 -8.172568 3.2407105 5.7045512 1.2892403 2.72834 -8.172568 0 3500 -8.1942499 -8.1942499 -9.0597056 -3.3665471 -24.93563 1.1230602 -8.1942499 0 3600 -8.2017988 -8.2017988 -1.5316934 -13.969231 -3.0754028 12.449554 -8.2017988 0 3700 -8.2044063 -8.2044063 1.0913062 7.5459248 -7.9422156 3.6702093 -8.2044063 0 3800 -8.2056327 -8.2056327 -9.7845572 3.4700236 -9.9495638 -22.874131 -8.2056327 0 3900 -8.2063124 -8.2063124 -0.95562535 -1.1815545 -0.1942695 -1.491052 -8.2063124 0 4000 -8.207699 -8.207699 -0.15647811 0.91670064 -2.261539 0.87540408 -8.207699 0 4100 -8.2078471 -8.2078471 -1.2927207 -3.0482465 -0.51584645 -0.31406923 -8.2078471 0 4200 -8.2080707 -8.2080707 0.29584823 0.82406358 0.53999244 -0.47651132 -8.2080707 0 4300 -8.2080921 -8.2080921 0.66226335 0.5590435 1.1181636 0.30958297 -8.2080921 0 4400 -8.2081036 -8.2081036 -0.34533707 -0.47935564 -1.0810668 0.52441122 -8.2081036 0 4500 -8.2081122 -8.2081122 -0.47399238 -0.12800561 -0.042217002 -1.2517545 -8.2081122 0 4600 -8.2081158 -8.2081158 -0.20617339 -0.71678891 -0.83043455 0.92870329 -8.2081158 0 4700 -8.2081208 -8.2081208 -0.42039037 -0.24845849 -0.20608312 -0.80662951 -8.2081208 0 4800 -8.2081214 -8.2081214 0.096545018 0.090375414 0.087258799 0.11200084 -8.2081214 0 4900 -8.2081215 -8.2081215 -0.066719778 -0.11415611 -0.12113402 0.035130799 -8.2081215 0 5000 -8.2081216 -8.2081216 0.012491402 0.053024345 -0.0057983182 -0.0097518212 -8.2081216 0 5100 -8.2081217 -8.2081217 -0.0034906721 0.031007268 0.0049626783 -0.046441963 -8.2081217 0 5200 -8.2081218 -8.2081218 -0.009473511 -0.0081734988 -0.010711293 -0.0095357416 -8.2081218 0 5300 -8.2081218 -8.2081218 0.0058000503 -0.0032176718 0.013233724 0.0073840982 -8.2081218 0 5400 -8.2081218 -8.2081218 0.00078789393 -0.000261314 0.0029154025 -0.00029040668 -8.2081218 0 5500 -8.2081218 -8.2081218 0.00013493625 0.00034195208 9.9938697e-06 5.2862796e-05 -8.2081218 0 5600 -8.2081218 -8.2081218 7.9057383e-05 0.00020298981 -6.7639195e-05 0.00010182153 -8.2081218 0 5634 -8.2081218 -8.2081218 -4.6283906e-08 -4.1117192e-08 -6.780792e-08 -2.9926606e-08 -8.2081218 0 Loop time of 41.0766 on 1 procs for 2461 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 = -8.03495452981 -8.20812177074 -8.20812177074 Force two-norm initial, final = 2.65375 1.79886e-08 Force max component initial, final = 2.50489 4.20296e-09 Final line search alpha, max atom move = 0.5 2.10148e-09 Iterations, force evaluations = 2461 4908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.463 | 37.463 | 37.463 | 0.0 | 91.20 Neigh | 1.5621 | 1.5621 | 1.5621 | 0.0 | 3.80 Comm | 0.66256 | 0.66256 | 0.66256 | 0.0 | 1.61 Output | 0.017168 | 0.017168 | 0.017168 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.372 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 544 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5634 -8.2085815 -8.2085815 -0.73949297 -0.26237681 -0.26203863 -1.6940635 -8.2085815 0 5700 -8.2085823 -8.2085823 0.014652305 -0.010528521 0.026029851 0.028455585 -8.2085823 0 5800 -8.2085823 -8.2085823 0.0023438136 -0.0022100973 0.01192397 -0.0026824316 -8.2085823 0 5886 -8.2085823 -8.2085823 -2.2065053e-05 8.81686e-05 -4.1251223e-05 -0.00011311253 -8.2085823 0 Loop time of 4.03789 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.20858153734 -8.20858228247 -8.20858228247 Force two-norm initial, final = 0.0046672 4.41894e-07 Force max component initial, final = 0.00454475 3.03454e-07 Final line search alpha, max atom move = 1 3.03454e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8337 | 3.8337 | 3.8337 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029505 | 0.029505 | 0.029505 | 0.0 | 0.73 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.01 Other | | 0.1741 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 5886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5886 -8.1880991 -8.1880991 38.098199 -45.54516 60.008005 99.831752 -8.1880991 0 5900 -8.1921155 -8.1921155 3.3416399 3.0050931 2.633072 4.3867547 -8.1921155 0 6000 -8.1929329 -8.1929329 0.50499176 1.1706126 0.078748843 0.26561388 -8.1929329 0 6100 -8.1929568 -8.1929568 -0.14316366 -0.82143341 -0.20833627 0.6002787 -8.1929568 0 6200 -8.1929578 -8.1929578 0.021366958 -0.029315856 0.039291878 0.054124851 -8.1929578 0 6300 -8.1929579 -8.1929579 0.0066487561 0.0062064249 0.010161163 0.0035786804 -8.1929579 0 6400 -8.1929579 -8.1929579 0.00055962558 0.0021004724 -0.0001173353 -0.00030426033 -8.1929579 0 6500 -8.1929579 -8.1929579 0.000135582 0.0010171795 0.0007202862 -0.0013307197 -8.1929579 0 6592 -8.1929579 -8.1929579 -1.2930976e-07 -2.3184624e-06 7.9709495e-07 1.1334382e-06 -8.1929579 0 Loop time of 11.3097 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.18809913328 -8.19295791713 -8.19295791713 Force two-norm initial, final = 0.341201 3.31908e-07 Force max component initial, final = 0.267817 6.60602e-08 Final line search alpha, max atom move = 0.5 3.30301e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 93.53 Neigh | 0.097984 | 0.097984 | 0.097984 | 0.0 | 0.87 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 1.08 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.017855 | 0.017855 | 0.017855 | 0.0 | 0.16 Other | | 0.4934 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6592 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6592 -8.19295 -8.19295 0.015126378 -0.010212132 0.015321302 0.040269963 -8.19295 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6592 -8.19295 -8.19295 0.015126378 -0.010212132 0.015321302 0.040269963 -8.19295 0 6600 -8.19295 -8.19295 0.0019658165 0.0014193851 0.0026630179 0.0018150464 -8.19295 0 6700 -8.19295 -8.19295 -6.6213359e-06 -3.1126615e-05 -1.0805068e-05 2.2067676e-05 -8.19295 0 6775 -8.19295 -8.19295 -2.7692372e-05 -7.0379768e-05 -3.4770846e-05 2.2073498e-05 -8.19295 0 Loop time of 2.90676 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 = -8.19295003495 -8.19295003597 -8.19295003597 Force two-norm initial, final = 0.000121364 2.19695e-07 Force max component initial, final = 0.000108157 1.89026e-07 Final line search alpha, max atom move = 1 1.89026e-07 Iterations, force evaluations = 183 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7202 | 2.7202 | 2.7202 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 0.79 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.01 Other | | 0.1631 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6775 -8.1929474 -8.1929474 0.0050029426 -0.0034654581 0.0050596854 0.013414601 -8.1929474 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6775 -8.1929474 -8.1929474 0.0050029426 -0.0034654581 0.0050596854 0.013414601 -8.1929474 0 6798 -8.1929474 -8.1929474 0.00015942068 0.00078499723 -0.00074106202 0.00043432683 -8.1929474 0 Loop time of 0.356281 on 1 procs for 23 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.192947414 -8.19294741412 -8.19294741412 Force two-norm initial, final = 4.04849e-05 3.21065e-06 Force max component initial, final = 3.60289e-05 2.10835e-06 Final line search alpha, max atom move = 1 2.10835e-06 Iterations, force evaluations = 23 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35287 | 0.35287 | 0.35287 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.01 Other | | 0.002532 | | | 0.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6798 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6798 -8.1929501 -8.1929501 -0.0049055871 0.0042027916 -0.0058705065 -0.013049047 -8.1929501 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6798 -8.1929501 -8.1929501 -0.0049055871 0.0042027916 -0.0058705065 -0.013049047 -8.1929501 0 6800 -8.1929501 -8.1929501 -0.00073473819 -0.0017658998 -0.0011152949 0.00067698011 -8.1929501 0 6828 -8.1929501 -8.1929501 9.0598065e-05 0.00017826894 0.00017815319 -8.462794e-05 -8.1929501 0 Loop time of 0.473775 on 1 procs for 30 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19295005203 -8.19295005215 -8.19295005215 Force two-norm initial, final = 4.09415e-05 7.86284e-07 Force max component initial, final = 3.50471e-05 4.78794e-07 Final line search alpha, max atom move = 1 4.78794e-07 Iterations, force evaluations = 30 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4489 | 0.4489 | 0.4489 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 4.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.01 Other | | 0.003273 | | | 0.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6828 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6828 -8.1929481 -8.1929481 0.0038852373 -0.0023824005 0.0040211026 0.01001701 -8.1929481 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6828 -8.1929481 -8.1929481 0.0038852373 -0.0023824005 0.0040211026 0.01001701 -8.1929481 0 6873 -8.1929481 -8.1929481 6.3834296e-05 0.0001334094 8.6882191e-05 -2.8788697e-05 -8.1929481 0 Loop time of 0.729866 on 1 procs for 45 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 = -8.1929480756 -8.19294807566 -8.19294807566 Force two-norm initial, final = 3.03222e-05 5.63301e-07 Force max component initial, final = 2.69037e-05 3.58311e-07 Final line search alpha, max atom move = 1 3.58311e-07 Iterations, force evaluations = 45 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66589 | 0.66589 | 0.66589 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Other | | 0.04591 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6873 -8.1929474 -8.1929474 0.001334517 -0.00072395364 0.001373743 0.0033537616 -8.1929474 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6873 -8.1929474 -8.1929474 0.001334517 -0.00072395364 0.001373743 0.0033537616 -8.1929474 0 6900 -8.1929474 -8.1929474 -2.6841513e-05 -7.2436329e-06 -3.3080401e-05 -4.0200504e-05 -8.1929474 0 6926 -8.1929474 -8.1929474 0.00016495411 0.000103733 0.00025765554 0.00013347379 -8.1929474 0 Loop time of 0.827728 on 1 procs for 53 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19294741412 -8.19294741413 -8.19294741413 Force two-norm initial, final = 1.01872e-05 8.28725e-07 Force max component initial, final = 9.00753e-06 6.92011e-07 Final line search alpha, max atom move = 1 6.92011e-07 Iterations, force evaluations = 53 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79943 | 0.79943 | 0.79943 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Other | | 0.02619 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6926 -8.1929481 -8.1929481 -0.0010883122 0.00094956387 -0.0010114447 -0.0032030557 -8.1929481 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6926 -8.1929481 -8.1929481 -0.0010883122 0.00094956387 -0.0010114447 -0.0032030557 -8.1929481 0 6937 -8.1929481 -8.1929481 -6.3644207e-06 -1.1466991e-05 -8.4679983e-06 8.4172695e-07 -8.1929481 0 Loop time of 0.186094 on 1 procs for 11 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294806757 -8.19294806757 -8.19294806757 Force two-norm initial, final = 9.65133e-06 3.2886e-07 Force max component initial, final = 8.60277e-06 1.04423e-07 Final line search alpha, max atom move = 0.5 5.22114e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18441 | 0.18441 | 0.18441 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Other | | 0.001234 | | | 0.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6937 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6937 -8.1929476 -8.1929476 0.0009357731 -0.00064729153 0.00094559134 0.0025090195 -8.1929476 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6937 -8.1929476 -8.1929476 0.0009357731 -0.00064729153 0.00094559134 0.0025090195 -8.1929476 0 6948 -8.1929476 -8.1929476 2.0095941e-06 3.2415268e-06 3.2946985e-06 -5.0744288e-07 -8.1929476 0 Loop time of 0.186181 on 1 procs for 11 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294757647 -8.19294757648 -8.19294757648 Force two-norm initial, final = 7.5848e-06 1.28208e-07 Force max component initial, final = 6.73872e-06 3.6272e-08 Final line search alpha, max atom move = 0.5 1.8136e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12723 | 0.12723 | 0.12723 | 0.0 | 68.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 11.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Other | | 0.03806 | | | 20.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6948 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6948 -8.1929474 -8.1929474 0.0003131588 -0.00020678056 0.00031835898 0.00082789799 -8.1929474 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6948 -8.1929474 -8.1929474 0.0003131588 -0.00020678056 0.00031835898 0.00082789799 -8.1929474 0 7000 -8.1929474 -8.1929474 -1.7234985e-05 -4.1241255e-05 -3.1054252e-05 2.0590552e-05 -8.1929474 0 7018 -8.1929474 -8.1929474 -6.4212472e-06 -1.300932e-05 -1.0824736e-05 4.5703152e-06 -8.1929474 0 Loop time of 1.10615 on 1 procs for 70 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8.19294741413 -8.19294741413 -8.19294741413 Force two-norm initial, final = 2.56432e-06 5.05979e-08 Force max component initial, final = 2.22357e-06 3.49404e-08 Final line search alpha, max atom move = 1 3.49404e-08 Iterations, force evaluations = 70 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025778 | 0.0025778 | 0.0025778 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Other | | 0.06879 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7018 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7018 -8.1929476 -8.1929476 -0.00032626172 0.00020276562 -0.00033474989 -0.00084680089 -8.1929476 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7018 -8.1929476 -8.1929476 -0.00032626172 0.00020276562 -0.00033474989 -0.00084680089 -8.1929476 0 7033 -8.1929476 -8.1929476 1.5198391e-05 4.2663368e-05 1.8678316e-05 -1.5746512e-05 -8.1929476 0 Loop time of 0.236627 on 1 procs for 15 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 = -8.19294758052 -8.19294758052 -8.19294758052 Force two-norm initial, final = 2.61727e-06 1.65197e-07 Force max component initial, final = 2.27434e-06 1.14585e-07 Final line search alpha, max atom move = 0.5 5.72926e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23442 | 0.23442 | 0.23442 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Other | | 0.00162 | | | 0.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7033 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7033 -8.1929475 -8.1929475 0.00025399323 -0.00011844955 0.00026051566 0.00061991357 -8.1929475 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7033 -8.1929475 -8.1929475 0.00025399323 -0.00011844955 0.00026051566 0.00061991357 -8.1929475 0 7038 -8.1929475 -8.1929475 -1.4069624e-06 -1.6079744e-06 -7.1234991e-07 -1.900563e-06 -8.1929475 0 Loop time of 0.0924089 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294745623 -8.19294745623 -8.19294745623 Force two-norm initial, final = 1.89622e-06 1.82048e-07 Force max component initial, final = 1.66496e-06 4.93864e-08 Final line search alpha, max atom move = 0.5 2.46932e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091615 | 0.091615 | 0.091615 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Other | | 0.0005782 | | | 0.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7038 -8.1929474 -8.1929474 7.9640471e-05 -5.6271433e-05 8.13774e-05 0.00021381545 -8.1929474 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7038 -8.1929474 -8.1929474 7.9640471e-05 -5.6271433e-05 8.13774e-05 0.00021381545 -8.1929474 0 7048 -8.1929474 -8.1929474 2.3767125e-08 -4.7793022e-06 8.7348646e-06 -3.884261e-06 -8.1929474 0 Loop time of 0.14507 on 1 procs for 10 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294741413 -8.19294741413 -8.19294741413 Force two-norm initial, final = 7.32781e-07 8.30301e-08 Force max component initial, final = 5.74265e-07 2.34601e-08 Final line search alpha, max atom move = 0.5 1.173e-08 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14364 | 0.14364 | 0.14364 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.01 Other | | 0.001051 | | | 0.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7048 -8.1929475 -8.1929475 -7.667644e-05 4.7006455e-05 -6.8922771e-05 -0.00020811301 -8.1929475 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7048 -8.1929475 -8.1929475 -7.667644e-05 4.7006455e-05 -6.8922771e-05 -0.00020811301 -8.1929475 0 7062 -8.1929475 -8.1929475 -5.1383105e-08 -6.6663948e-06 -7.5288122e-06 1.4041058e-05 -8.1929475 0 Loop time of 0.213546 on 1 procs for 14 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294745421 -8.19294745421 -8.19294745421 Force two-norm initial, final = 6.98526e-07 5.65339e-08 Force max component initial, final = 5.5895e-07 3.77115e-08 Final line search alpha, max atom move = 0.5 1.88557e-08 Iterations, force evaluations = 14 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21154 | 0.21154 | 0.21154 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Other | | 0.001485 | | | 0.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7062 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7062 -8.1929474 -8.1929474 5.8017287e-05 -4.5865527e-05 5.126854e-05 0.00016864885 -8.1929474 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7062 -8.1929474 -8.1929474 5.8017287e-05 -4.5865527e-05 5.126854e-05 0.00016864885 -8.1929474 0 7100 -8.1929474 -8.1929474 -4.2584513e-08 -2.9036283e-06 9.4738175e-07 1.828493e-06 -8.1929474 0 7169 -8.1929474 -8.1929474 -5.6379131e-07 -9.7547337e-07 -1.0457268e-06 3.298262e-07 -8.1929474 0 Loop time of 1.69646 on 1 procs for 107 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 = -8.1929474239 -8.1929474239 -8.1929474239 Force two-norm initial, final = 5.21023e-07 4.95586e-09 Force max component initial, final = 4.52957e-07 2.80861e-09 Final line search alpha, max atom move = 0.5 1.40431e-09 Iterations, force evaluations = 107 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5462 | 1.5462 | 1.5462 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040567 | 0.040567 | 0.040567 | 0.0 | 2.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Other | | 0.1095 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7169 -8.1929474 -8.1929474 1.806797e-05 -1.356229e-05 1.7814768e-05 4.9951432e-05 -8.1929474 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7169 -8.1929474 -8.1929474 1.806797e-05 -1.356229e-05 1.7814768e-05 4.9951432e-05 -8.1929474 0 7175 -8.1929474 -8.1929474 -3.4582825e-07 -6.7412075e-07 6.2677654e-08 -4.2604165e-07 -8.1929474 0 Loop time of 0.093802 on 1 procs for 6 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294741413 -8.19294741413 -8.19294741413 Force two-norm initial, final = 2.04634e-07 3.79105e-08 Force max component initial, final = 1.3416e-07 1.05319e-08 Final line search alpha, max atom move = 0.5 5.26596e-09 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092947 | 0.092947 | 0.092947 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Other | | 0.0006249 | | | 0.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7175 -8.1929474 -8.1929474 -2.1150962e-05 1.3351341e-05 -2.1013644e-05 -5.5790583e-05 -8.1929474 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7175 -8.1929474 -8.1929474 -2.1150962e-05 1.3351341e-05 -2.1013644e-05 -5.5790583e-05 -8.1929474 0 7181 -8.1929474 -8.1929474 4.3247856e-08 1.7682674e-07 -4.5156052e-07 4.0447735e-07 -8.1929474 0 Loop time of 0.0937231 on 1 procs for 6 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294742491 -8.19294742491 -8.19294742491 Force two-norm initial, final = 2.21695e-07 5.20011e-08 Force max component initial, final = 1.49842e-07 1.44657e-08 Final line search alpha, max atom move = 0.5 7.23287e-09 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092878 | 0.092878 | 0.092878 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.01 Other | | 0.0006187 | | | 0.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7181 -8.1929474 -8.1929474 1.5375447e-05 -1.0162458e-05 1.5078723e-05 4.1210078e-05 -8.1929474 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7181 -8.1929474 -8.1929474 1.5375447e-05 -1.0162458e-05 1.5078723e-05 4.1210078e-05 -8.1929474 0 7186 -8.1929474 -8.1929474 2.8574372e-09 -1.1869748e-07 2.0479968e-07 -7.7529887e-08 -8.1929474 0 Loop time of 0.092324 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8.19294741695 -8.19294741695 -8.19294741695 Force two-norm initial, final = 1.56855e-07 2.63201e-08 Force max component initial, final = 1.10682e-07 6.24745e-09 Final line search alpha, max atom move = 0.5 3.12373e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091546 | 0.091546 | 0.091546 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.01 Other | | 0.0005648 | | | 0.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7186 -8.1929474 -8.1929474 5.4758336e-06 -3.8049105e-06 5.7508774e-06 1.4481534e-05 -8.1929474 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7186 -8.1929474 -8.1929474 5.4758336e-06 -3.8049105e-06 5.7508774e-06 1.4481534e-05 -8.1929474 0 7191 -8.1929474 -8.1929474 5.8027108e-09 -1.6073206e-07 3.0271002e-07 -1.2456983e-07 -8.1929474 0 Loop time of 0.0719121 on 1 procs for 5 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 = -8.19294741413 -8.19294741413 -8.19294741413 Force two-norm initial, final = 8.55581e-08 2.26776e-08 Force max component initial, final = 3.88945e-08 8.07899e-09 Final line search alpha, max atom move = 0.5 4.0395e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071131 | 0.071131 | 0.071131 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.01 Other | | 0.000567 | | | 0.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:59 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 ***********************************************************